!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-dimer-continuity-c1 !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Determines whether a model has a continuous energy and first derivative, i.e. belongs to the C^1 continuity class, for all possible dimers. For a model supporting N species, there are N + N!/(2(N-2)! distinct dimers for all possible species combinations. (For example if N=3, there are 3+3!/2=6 dimers. If the species are A,B,C, the 6 dimers are AA, BB, CC, AB, AC, BC.) For each dimer, the equilibrium separation and cutoff are determined. The continuity across the cutoff is assessed. Then an analysis is performed to detect any discontinuities from half the equilibrium distance to the cutoff. Although the verification check only requires C^1 continuity to pass, continuity up to 3rd order is checked and reported. Author: Ellad Tadmor ----------------------------------------------------------------------------------------------------- Results for KIM Model : LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 Supported species : Ac Ag Al Am Ar As At Au B Ba Be Bh Bi Bk Br C Ca Cd Ce Cf Cl Cm Cn Co Cr Cs Cu Db Ds Dy Er Es Eu F Fe Fl Fm Fr Ga Gd Ge H He Hf Hg Ho Hs I In Ir K Kr La Li Lr Lu Lv Mc Md Mg Mn Mo Mt N Na Nb Nd Ne Nh Ni No Np O Og Os P Pa Pb Pd Pm Po Pr Pt Pu Ra Rb Re Rf Rg Rh Rn Ru S Sb Sc Se Sg Si Sm Sn Sr Ta Tb Tc Te Th Ti Tl Tm Ts U V W Xe Y Yb Zn Zr ----------------------------------------------------------------------------------------------------- DIMER Ac--Ac ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.29999497e+00 -2.24745267e+00 34 69 none Cutoff separation: 1.53235000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 8.59776516e-04 ** NO ** 2nd-Deriv -3.92606275e-04 ** NO ** 3rd-Deriv 2.04736498e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [2.15000,15.32350] at 1318 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcAc.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcAc.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcAc.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcAc.dat") ==> Suspected discontinuity encountered at r=1.52899975e+01 (|T^5| = 7.63402862e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--Ag ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.90000417e+00 -1.64814926e+00 34 68 none Cutoff separation: 1.03344000e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 9.34941761e-04 ** NO ** 2nd-Deriv -6.33057321e-04 ** NO ** 3rd-Deriv 4.89492774e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.45000,10.33440] at 889 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgAg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgAg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgAg.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgAg.dat") ==> Suspected discontinuity encountered at r=1.47000209e+00 (|T^5| = 1.24905965e+01) ==> Suspected discontinuity encountered at r=1.48000209e+00 (|T^5| = 1.09616367e+01) ==> Suspected discontinuity encountered at r=1.49000209e+00 (|T^5| = 9.54105545e+00) ==> Suspected discontinuity encountered at r=1.50000209e+00 (|T^5| = 8.38967322e+00) ==> Suspected discontinuity encountered at r=1.51000209e+00 (|T^5| = 7.30453661e+00) ==> Suspected discontinuity encountered at r=1.52000209e+00 (|T^5| = 6.45850734e+00) ==> Suspected discontinuity encountered at r=1.53000209e+00 (|T^5| = 5.60923298e+00) ==> Suspected discontinuity encountered at r=1.54000209e+00 (|T^5| = 4.96251651e+00) ==> Suspected discontinuity encountered at r=1.55000209e+00 (|T^5| = 4.34885692e+00) ==> Suspected discontinuity encountered at r=1.56000209e+00 (|T^5| = 3.83466869e+00) ==> Suspected discontinuity encountered at r=1.57000209e+00 (|T^5| = 3.35592780e+00) ==> Suspected discontinuity encountered at r=1.58000209e+00 (|T^5| = 2.97998085e+00) ==> Suspected discontinuity encountered at r=1.59000209e+00 (|T^5| = 2.61312499e+00) ==> Suspected discontinuity encountered at r=1.60000209e+00 (|T^5| = 2.30732910e+00) ==> Suspected discontinuity encountered at r=1.61000209e+00 (|T^5| = 2.04396569e+00) ==> Suspected discontinuity encountered at r=1.62000209e+00 (|T^5| = 1.80045677e+00) ==> Suspected discontinuity encountered at r=1.63000209e+00 (|T^5| = 1.59251894e+00) ==> Suspected discontinuity encountered at r=1.64000209e+00 (|T^5| = 1.41574946e+00) ==> Suspected discontinuity encountered at r=1.65000209e+00 (|T^5| = 1.24532445e+00) ==> Suspected discontinuity encountered at r=1.66000209e+00 (|T^5| = 1.11226479e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--Al ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.41999450e+00 -2.69803331e+00 33 66 none Cutoff separation: 8.62389999e+00 -1.36534239e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.36534239e-11 yes 1st-Deriv 1.83400686e-03 ** NO ** 2nd-Deriv -1.48803585e-03 ** NO ** 3rd-Deriv 1.37944350e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.21000,8.62390] at 742 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlAl.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlAl.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlAl.dat") ==> Suspected discontinuity encountered at r=1.22999725e+00 (|T^5| = 5.30282038e+00) ==> Suspected discontinuity encountered at r=1.23999725e+00 (|T^5| = 4.54890627e+00) ==> Suspected discontinuity encountered at r=1.24999725e+00 (|T^5| = 3.90694701e+00) ==> Suspected discontinuity encountered at r=1.25999725e+00 (|T^5| = 3.35965766e+00) ==> Suspected discontinuity encountered at r=1.26999725e+00 (|T^5| = 2.89243144e+00) ==> Suspected discontinuity encountered at r=1.27999725e+00 (|T^5| = 2.49313825e+00) ==> Suspected discontinuity encountered at r=1.28999725e+00 (|T^5| = 2.15139198e+00) ==> Suspected discontinuity encountered at r=1.29999725e+00 (|T^5| = 1.85863958e+00) ==> Suspected discontinuity encountered at r=1.30999725e+00 (|T^5| = 1.60748232e+00) ==> Suspected discontinuity encountered at r=1.31999725e+00 (|T^5| = 1.39180793e+00) ==> Suspected discontinuity encountered at r=1.32999725e+00 (|T^5| = 1.20636256e+00) ==> Suspected discontinuity encountered at r=1.33999725e+00 (|T^5| = 1.04676580e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlAl.dat") ==> Suspected discontinuity encountered at r=1.22999725e+00 (|T^5| = 8.16365124e+01) ==> Suspected discontinuity encountered at r=1.23999725e+00 (|T^5| = 6.94560011e+01) ==> Suspected discontinuity encountered at r=1.24999725e+00 (|T^5| = 5.92416440e+01) ==> Suspected discontinuity encountered at r=1.25999725e+00 (|T^5| = 5.04739815e+01) ==> Suspected discontinuity encountered at r=1.26999725e+00 (|T^5| = 4.31564784e+01) ==> Suspected discontinuity encountered at r=1.27999725e+00 (|T^5| = 3.68922115e+01) ==> Suspected discontinuity encountered at r=1.28999725e+00 (|T^5| = 3.15905126e+01) ==> Suspected discontinuity encountered at r=1.29999725e+00 (|T^5| = 2.70837056e+01) ==> Suspected discontinuity encountered at r=1.30999725e+00 (|T^5| = 2.32582310e+01) ==> Suspected discontinuity encountered at r=1.31999725e+00 (|T^5| = 1.99614214e+01) ==> Suspected discontinuity encountered at r=1.32999725e+00 (|T^5| = 1.71962583e+01) ==> Suspected discontinuity encountered at r=1.33999725e+00 (|T^5| = 1.48010793e+01) ==> Suspected discontinuity encountered at r=1.34999725e+00 (|T^5| = 1.27468383e+01) ==> Suspected discontinuity encountered at r=1.35999725e+00 (|T^5| = 1.10377957e+01) ==> Suspected discontinuity encountered at r=1.36999725e+00 (|T^5| = 9.49609141e+00) ==> Suspected discontinuity encountered at r=1.37999725e+00 (|T^5| = 8.24762018e+00) ==> Suspected discontinuity encountered at r=1.38999725e+00 (|T^5| = 7.11738192e+00) ==> Suspected discontinuity encountered at r=1.39999725e+00 (|T^5| = 6.19039311e+00) ==> Suspected discontinuity encountered at r=1.40999725e+00 (|T^5| = 5.34891575e+00) ==> Suspected discontinuity encountered at r=1.41999725e+00 (|T^5| = 4.66439850e+00) ==> Suspected discontinuity encountered at r=1.42999725e+00 (|T^5| = 4.04513113e+00) ==> Suspected discontinuity encountered at r=1.43999725e+00 (|T^5| = 3.52108967e+00) ==> Suspected discontinuity encountered at r=1.44999725e+00 (|T^5| = 3.07147132e+00) ==> Suspected discontinuity encountered at r=1.45999725e+00 (|T^5| = 2.67263700e+00) ==> Suspected discontinuity encountered at r=1.46999725e+00 (|T^5| = 2.33713974e+00) ==> Suspected discontinuity encountered at r=1.47999725e+00 (|T^5| = 2.03500180e+00) ==> Suspected discontinuity encountered at r=1.48999725e+00 (|T^5| = 1.78808010e+00) ==> Suspected discontinuity encountered at r=1.49999725e+00 (|T^5| = 1.55566821e+00) ==> Suspected discontinuity encountered at r=1.50999725e+00 (|T^5| = 1.36914901e+00) ==> Suspected discontinuity encountered at r=1.51999725e+00 (|T^5| = 1.19692682e+00) ==> Suspected discontinuity encountered at r=1.52999725e+00 (|T^5| = 1.05082696e+00) ----------------------------------------------------------------------------------------------------- DIMER Am--Am ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.60000518e+00 -3.86548424e-01 33 66 none Cutoff separation: 1.28289000e+01 -1.43705631e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.43705631e-13 yes 1st-Deriv 1.76640418e-04 ** NO ** 2nd-Deriv -9.63422548e-05 ** NO ** 3rd-Deriv 6.00373652e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.80000,12.82890] at 1103 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmAm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmAm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmAm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmAm.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ar--Ar ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.12000530e+00 -1.23408394e-02 31 62 none Cutoff separation: 7.55482000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 9.57614743e-06 ** NO ** 2nd-Deriv -8.86927982e-06 ** NO ** 3rd-Deriv 9.38395746e-06 ** NO ** C o n t i n u i t y Checking continuity for r = [1.06000,7.55482] at 650 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArAr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArAr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArAr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArAr.dat") ==> Suspected discontinuity encountered at r=1.08000265e+00 (|T^5| = 1.01857299e+00) ----------------------------------------------------------------------------------------------------- DIMER As--As ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.38000118e+00 -3.95603385e+00 33 66 none Cutoff separation: 8.48136000e+00 -1.36512169e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.36512169e-11 yes 1st-Deriv 2.73437394e-03 ** NO ** 2nd-Deriv -2.25584138e-03 ** NO ** 3rd-Deriv 2.12636244e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.19000,8.48136] at 730 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsAs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsAs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsAs.dat") ==> Suspected discontinuity encountered at r=1.21000059e+00 (|T^5| = 8.68253604e+00) ==> Suspected discontinuity encountered at r=1.22000059e+00 (|T^5| = 7.42945243e+00) ==> Suspected discontinuity encountered at r=1.23000059e+00 (|T^5| = 6.36516809e+00) ==> Suspected discontinuity encountered at r=1.24000059e+00 (|T^5| = 5.46019479e+00) ==> Suspected discontinuity encountered at r=1.25000059e+00 (|T^5| = 4.68963996e+00) ==> Suspected discontinuity encountered at r=1.26000059e+00 (|T^5| = 4.03265039e+00) ==> Suspected discontinuity encountered at r=1.27000059e+00 (|T^5| = 3.47185627e+00) ==> Suspected discontinuity encountered at r=1.28000059e+00 (|T^5| = 2.99253285e+00) ==> Suspected discontinuity encountered at r=1.29000059e+00 (|T^5| = 2.58232497e+00) ==> Suspected discontinuity encountered at r=1.30000059e+00 (|T^5| = 2.23092623e+00) ==> Suspected discontinuity encountered at r=1.31000059e+00 (|T^5| = 1.92944071e+00) ==> Suspected discontinuity encountered at r=1.32000059e+00 (|T^5| = 1.67057639e+00) ==> Suspected discontinuity encountered at r=1.33000059e+00 (|T^5| = 1.44796650e+00) ==> Suspected discontinuity encountered at r=1.34000059e+00 (|T^5| = 1.25638765e+00) ==> Suspected discontinuity encountered at r=1.35000059e+00 (|T^5| = 1.09129284e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsAs.dat") ==> Suspected discontinuity encountered at r=1.21000059e+00 (|T^5| = 1.35951380e+02) ==> Suspected discontinuity encountered at r=1.22000059e+00 (|T^5| = 1.15244841e+02) ==> Suspected discontinuity encountered at r=1.23000059e+00 (|T^5| = 9.80928024e+01) ==> Suspected discontinuity encountered at r=1.24000059e+00 (|T^5| = 8.33621505e+01) ==> Suspected discontinuity encountered at r=1.25000059e+00 (|T^5| = 7.10705060e+01) ==> Suspected discontinuity encountered at r=1.26000059e+00 (|T^5| = 6.06245285e+01) ==> Suspected discontinuity encountered at r=1.27000059e+00 (|T^5| = 5.17789284e+01) ==> Suspected discontinuity encountered at r=1.28000059e+00 (|T^5| = 4.43028808e+01) ==> Suspected discontinuity encountered at r=1.29000059e+00 (|T^5| = 3.79053178e+01) ==> Suspected discontinuity encountered at r=1.30000059e+00 (|T^5| = 3.25191587e+01) ==> Suspected discontinuity encountered at r=1.31000059e+00 (|T^5| = 2.79128572e+01) ==> Suspected discontinuity encountered at r=1.32000059e+00 (|T^5| = 2.39622465e+01) ==> Suspected discontinuity encountered at r=1.33000059e+00 (|T^5| = 2.06364254e+01) ==> Suspected discontinuity encountered at r=1.34000059e+00 (|T^5| = 1.77681319e+01) ==> Suspected discontinuity encountered at r=1.35000059e+00 (|T^5| = 1.53146454e+01) ==> Suspected discontinuity encountered at r=1.36000059e+00 (|T^5| = 1.32222566e+01) ==> Suspected discontinuity encountered at r=1.37000059e+00 (|T^5| = 1.14207740e+01) ==> Suspected discontinuity encountered at r=1.38000059e+00 (|T^5| = 9.88863158e+00) ==> Suspected discontinuity encountered at r=1.39000059e+00 (|T^5| = 8.54718842e+00) ==> Suspected discontinuity encountered at r=1.40000059e+00 (|T^5| = 7.42479226e+00) ==> Suspected discontinuity encountered at r=1.41000059e+00 (|T^5| = 6.42537643e+00) ==> Suspected discontinuity encountered at r=1.42000059e+00 (|T^5| = 5.60221314e+00) ==> Suspected discontinuity encountered at r=1.43000059e+00 (|T^5| = 4.84299637e+00) ==> Suspected discontinuity encountered at r=1.44000059e+00 (|T^5| = 4.23801734e+00) ==> Suspected discontinuity encountered at r=1.45000059e+00 (|T^5| = 3.68017075e+00) ==> Suspected discontinuity encountered at r=1.46000059e+00 (|T^5| = 3.21224297e+00) ==> Suspected discontinuity encountered at r=1.47000059e+00 (|T^5| = 2.79753882e+00) ==> Suspected discontinuity encountered at r=1.48000059e+00 (|T^5| = 2.45282787e+00) ==> Suspected discontinuity encountered at r=1.49000059e+00 (|T^5| = 2.13739963e+00) ==> Suspected discontinuity encountered at r=1.50000059e+00 (|T^5| = 1.87234025e+00) ==> Suspected discontinuity encountered at r=1.51000059e+00 (|T^5| = 1.64024870e+00) ==> Suspected discontinuity encountered at r=1.52000059e+00 (|T^5| = 1.43760640e+00) ==> Suspected discontinuity encountered at r=1.53000059e+00 (|T^5| = 1.26169387e+00) ==> Suspected discontinuity encountered at r=1.54000059e+00 (|T^5| = 1.10638061e+00) ==> Suspected discontinuity encountered at r=8.45000059e+00 (|T^5| = 3.91910083e+01) ----------------------------------------------------------------------------------------------------- DIMER At--At ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.00000432e+00 -1.38408936e+00 34 68 none Cutoff separation: 1.06908000e+01 -6.68605080e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -6.68605080e-12 yes 1st-Deriv 7.58957279e-04 ** NO ** 2nd-Deriv -4.96733299e-04 ** NO ** 3rd-Deriv 3.71455934e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.50000,10.69080] at 920 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtAt.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtAt.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtAt.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtAt.dat") ==> Suspected discontinuity encountered at r=1.52000216e+00 (|T^5| = 8.08457005e+00) ==> Suspected discontinuity encountered at r=1.53000216e+00 (|T^5| = 7.13285449e+00) ==> Suspected discontinuity encountered at r=1.54000216e+00 (|T^5| = 6.23578966e+00) ==> Suspected discontinuity encountered at r=1.55000216e+00 (|T^5| = 5.48395357e+00) ==> Suspected discontinuity encountered at r=1.56000216e+00 (|T^5| = 4.84202493e+00) ==> Suspected discontinuity encountered at r=1.57000216e+00 (|T^5| = 4.23796646e+00) ==> Suspected discontinuity encountered at r=1.58000216e+00 (|T^5| = 3.75756602e+00) ==> Suspected discontinuity encountered at r=1.59000216e+00 (|T^5| = 3.28534884e+00) ==> Suspected discontinuity encountered at r=1.60000216e+00 (|T^5| = 2.93111253e+00) ==> Suspected discontinuity encountered at r=1.61000216e+00 (|T^5| = 2.56230338e+00) ==> Suspected discontinuity encountered at r=1.62000216e+00 (|T^5| = 2.27743981e+00) ==> Suspected discontinuity encountered at r=1.63000216e+00 (|T^5| = 2.01351320e+00) ==> Suspected discontinuity encountered at r=1.64000216e+00 (|T^5| = 1.77484416e+00) ==> Suspected discontinuity encountered at r=1.65000216e+00 (|T^5| = 1.58531174e+00) ==> Suspected discontinuity encountered at r=1.66000216e+00 (|T^5| = 1.38981882e+00) ==> Suspected discontinuity encountered at r=1.67000216e+00 (|T^5| = 1.24652487e+00) ==> Suspected discontinuity encountered at r=1.68000216e+00 (|T^5| = 1.09414561e+00) ==> Suspected discontinuity encountered at r=1.06600022e+01 (|T^5| = 4.87826725e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--Au ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.71999493e+00 -2.30354882e+00 32 64 none Cutoff separation: 9.69298000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.39315012e-03 ** NO ** 2nd-Deriv -1.00575545e-03 ** NO ** 3rd-Deriv 8.29095417e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.36000,9.69298] at 834 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuAu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuAu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuAu.dat") ==> Suspected discontinuity encountered at r=1.37999747e+00 (|T^5| = 2.08238422e+00) ==> Suspected discontinuity encountered at r=1.38999747e+00 (|T^5| = 1.81620665e+00) ==> Suspected discontinuity encountered at r=1.39999747e+00 (|T^5| = 1.58552302e+00) ==> Suspected discontinuity encountered at r=1.40999747e+00 (|T^5| = 1.38552514e+00) ==> Suspected discontinuity encountered at r=1.41999747e+00 (|T^5| = 1.21187744e+00) ==> Suspected discontinuity encountered at r=1.42999747e+00 (|T^5| = 1.06098651e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuAu.dat") ==> Suspected discontinuity encountered at r=1.37999747e+00 (|T^5| = 2.85816232e+01) ==> Suspected discontinuity encountered at r=1.38999747e+00 (|T^5| = 2.47629417e+01) ==> Suspected discontinuity encountered at r=1.39999747e+00 (|T^5| = 2.14610875e+01) ==> Suspected discontinuity encountered at r=1.40999747e+00 (|T^5| = 1.86042293e+01) ==> Suspected discontinuity encountered at r=1.41999747e+00 (|T^5| = 1.61863624e+01) ==> Suspected discontinuity encountered at r=1.42999747e+00 (|T^5| = 1.40496341e+01) ==> Suspected discontinuity encountered at r=1.43999747e+00 (|T^5| = 1.22352753e+01) ==> Suspected discontinuity encountered at r=1.44999747e+00 (|T^5| = 1.06562884e+01) ==> Suspected discontinuity encountered at r=1.45999747e+00 (|T^5| = 9.29871226e+00) ==> Suspected discontinuity encountered at r=1.46999747e+00 (|T^5| = 8.10131823e+00) ==> Suspected discontinuity encountered at r=1.47999747e+00 (|T^5| = 7.09151719e+00) ==> Suspected discontinuity encountered at r=1.48999747e+00 (|T^5| = 6.18409722e+00) ==> Suspected discontinuity encountered at r=1.49999747e+00 (|T^5| = 5.42813711e+00) ==> Suspected discontinuity encountered at r=1.50999747e+00 (|T^5| = 4.74104783e+00) ==> Suspected discontinuity encountered at r=1.51999747e+00 (|T^5| = 4.16812534e+00) ==> Suspected discontinuity encountered at r=1.52999747e+00 (|T^5| = 3.64292508e+00) ==> Suspected discontinuity encountered at r=1.53999747e+00 (|T^5| = 3.21034403e+00) ==> Suspected discontinuity encountered at r=1.54999747e+00 (|T^5| = 2.82063493e+00) ==> Suspected discontinuity encountered at r=1.55999747e+00 (|T^5| = 2.47150217e+00) ==> Suspected discontinuity encountered at r=1.56999747e+00 (|T^5| = 2.18847047e+00) ==> Suspected discontinuity encountered at r=1.57999747e+00 (|T^5| = 1.91721407e+00) ==> Suspected discontinuity encountered at r=1.58999747e+00 (|T^5| = 1.69893150e+00) ==> Suspected discontinuity encountered at r=1.59999747e+00 (|T^5| = 1.49294177e+00) ==> Suspected discontinuity encountered at r=1.60999747e+00 (|T^5| = 1.32024137e+00) ==> Suspected discontinuity encountered at r=1.61999747e+00 (|T^5| = 1.17003918e+00) ==> Suspected discontinuity encountered at r=1.62999747e+00 (|T^5| = 1.03028292e+00) ==> Suspected discontinuity encountered at r=9.65999747e+00 (|T^5| = 1.69565197e+01) ----------------------------------------------------------------------------------------------------- DIMER B--B ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.70000244e+00 -2.96413319e+00 30 60 none Cutoff separation: 6.05811000e+00 -1.11998861e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.11998861e-11 yes 1st-Deriv 2.86832440e-03 ** NO ** 2nd-Deriv -3.31289187e-03 ** NO ** 3rd-Deriv 4.37184118e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [0.85000,6.05811] at 521 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BB.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BB.dat") ==> Suspected discontinuity encountered at r=8.70001222e-01 (|T^5| = 2.86284855e+00) ==> Suspected discontinuity encountered at r=8.80001222e-01 (|T^5| = 2.33254733e+00) ==> Suspected discontinuity encountered at r=8.90001222e-01 (|T^5| = 1.90485223e+00) ==> Suspected discontinuity encountered at r=9.00001222e-01 (|T^5| = 1.55908006e+00) ==> Suspected discontinuity encountered at r=9.10001222e-01 (|T^5| = 1.27888105e+00) ==> Suspected discontinuity encountered at r=9.20001222e-01 (|T^5| = 1.05129719e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BB.dat") ==> Suspected discontinuity encountered at r=8.70001222e-01 (|T^5| = 5.89789961e+01) ==> Suspected discontinuity encountered at r=8.80001222e-01 (|T^5| = 4.75115042e+01) ==> Suspected discontinuity encountered at r=8.90001222e-01 (|T^5| = 3.83667854e+01) ==> Suspected discontinuity encountered at r=9.00001222e-01 (|T^5| = 3.10558645e+01) ==> Suspected discontinuity encountered at r=9.10001222e-01 (|T^5| = 2.51965434e+01) ==> Suspected discontinuity encountered at r=9.20001222e-01 (|T^5| = 2.04891702e+01) ==> Suspected discontinuity encountered at r=9.30001222e-01 (|T^5| = 1.66983811e+01) ==> Suspected discontinuity encountered at r=9.40001222e-01 (|T^5| = 1.36385220e+01) ==> Suspected discontinuity encountered at r=9.50001222e-01 (|T^5| = 1.11631357e+01) ==> Suspected discontinuity encountered at r=9.60001222e-01 (|T^5| = 9.15606567e+00) ==> Suspected discontinuity encountered at r=9.70001222e-01 (|T^5| = 7.52522343e+00) ==> Suspected discontinuity encountered at r=9.80001222e-01 (|T^5| = 6.19720655e+00) ==> Suspected discontinuity encountered at r=9.90001222e-01 (|T^5| = 5.11356704e+00) ==> Suspected discontinuity encountered at r=1.00000122e+00 (|T^5| = 4.22751085e+00) ==> Suspected discontinuity encountered at r=1.01000122e+00 (|T^5| = 3.50156241e+00) ==> Suspected discontinuity encountered at r=1.02000122e+00 (|T^5| = 2.90561377e+00) ==> Suspected discontinuity encountered at r=1.03000122e+00 (|T^5| = 2.41546464e+00) ==> Suspected discontinuity encountered at r=1.04000122e+00 (|T^5| = 2.01154747e+00) ==> Suspected discontinuity encountered at r=1.05000122e+00 (|T^5| = 1.67808741e+00) ==> Suspected discontinuity encountered at r=1.06000122e+00 (|T^5| = 1.40229433e+00) ==> Suspected discontinuity encountered at r=1.07000122e+00 (|T^5| = 1.17379043e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BB.dat") ==> Suspected discontinuity encountered at r=8.70001222e-01 (|T^5| = 1.28257912e+03) ==> Suspected discontinuity encountered at r=8.80001222e-01 (|T^5| = 1.02145503e+03) ==> Suspected discontinuity encountered at r=8.90001222e-01 (|T^5| = 8.15658522e+02) ==> Suspected discontinuity encountered at r=9.00001222e-01 (|T^5| = 6.52922105e+02) ==> Suspected discontinuity encountered at r=9.10001222e-01 (|T^5| = 5.23976043e+02) ==> Suspected discontinuity encountered at r=9.20001222e-01 (|T^5| = 4.21437496e+02) ==> Suspected discontinuity encountered at r=9.30001222e-01 (|T^5| = 3.39828943e+02) ==> Suspected discontinuity encountered at r=9.40001222e-01 (|T^5| = 2.74603021e+02) ==> Suspected discontinuity encountered at r=9.50001222e-01 (|T^5| = 2.22419772e+02) ==> Suspected discontinuity encountered at r=9.60001222e-01 (|T^5| = 1.80532864e+02) ==> Suspected discontinuity encountered at r=9.70001222e-01 (|T^5| = 1.46872345e+02) ==> Suspected discontinuity encountered at r=9.80001222e-01 (|T^5| = 1.19709543e+02) ==> Suspected discontinuity encountered at r=9.90001222e-01 (|T^5| = 9.78006171e+01) ==> Suspected discontinuity encountered at r=1.00000122e+00 (|T^5| = 8.00427167e+01) ==> Suspected discontinuity encountered at r=1.01000122e+00 (|T^5| = 6.56506331e+01) ==> Suspected discontinuity encountered at r=1.02000122e+00 (|T^5| = 5.39422407e+01) ==> Suspected discontinuity encountered at r=1.03000122e+00 (|T^5| = 4.44208524e+01) ==> Suspected discontinuity encountered at r=1.04000122e+00 (|T^5| = 3.66256215e+01) ==> Suspected discontinuity encountered at r=1.05000122e+00 (|T^5| = 3.02764723e+01) ==> Suspected discontinuity encountered at r=1.06000122e+00 (|T^5| = 2.50617779e+01) ==> Suspected discontinuity encountered at r=1.07000122e+00 (|T^5| = 2.07803809e+01) ==> Suspected discontinuity encountered at r=1.08000122e+00 (|T^5| = 1.72652766e+01) ==> Suspected discontinuity encountered at r=1.09000122e+00 (|T^5| = 1.43668260e+01) ==> Suspected discontinuity encountered at r=1.10000122e+00 (|T^5| = 1.19752136e+01) ==> Suspected discontinuity encountered at r=1.11000122e+00 (|T^5| = 9.99728801e+00) ==> Suspected discontinuity encountered at r=1.12000122e+00 (|T^5| = 8.36116737e+00) ==> Suspected discontinuity encountered at r=1.13000122e+00 (|T^5| = 7.00183574e+00) ==> Suspected discontinuity encountered at r=1.14000122e+00 (|T^5| = 5.87437072e+00) ==> Suspected discontinuity encountered at r=1.15000122e+00 (|T^5| = 4.93499570e+00) ==> Suspected discontinuity encountered at r=1.16000122e+00 (|T^5| = 4.15108876e+00) ==> Suspected discontinuity encountered at r=1.17000122e+00 (|T^5| = 3.50043576e+00) ==> Suspected discontinuity encountered at r=1.18000122e+00 (|T^5| = 2.95047913e+00) ==> Suspected discontinuity encountered at r=1.19000122e+00 (|T^5| = 2.49644055e+00) ==> Suspected discontinuity encountered at r=1.20000122e+00 (|T^5| = 2.10987073e+00) ==> Suspected discontinuity encountered at r=1.21000122e+00 (|T^5| = 1.78971884e+00) ==> Suspected discontinuity encountered at r=1.22000122e+00 (|T^5| = 1.51759219e+00) ==> Suspected discontinuity encountered at r=1.23000122e+00 (|T^5| = 1.29007467e+00) ==> Suspected discontinuity encountered at r=1.24000122e+00 (|T^5| = 1.09677473e+00) ----------------------------------------------------------------------------------------------------- DIMER Ba--Ba ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.29999497e+00 -1.89814503e+00 34 69 none Cutoff separation: 1.53235000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 7.26146782e-04 ** NO ** 2nd-Deriv -3.31585915e-04 ** NO ** 3rd-Deriv 1.72915573e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [2.15000,15.32350] at 1318 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaBa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaBa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaBa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaBa.dat") ==> Suspected discontinuity encountered at r=1.52899975e+01 (|T^5| = 6.44751887e+00) ----------------------------------------------------------------------------------------------------- DIMER Be--Be ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.92000501e+00 -5.72382613e-01 31 62 none Cutoff separation: 6.84210000e+00 -2.51376936e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -2.51376936e-13 yes 1st-Deriv 4.90419850e-04 ** NO ** 2nd-Deriv -5.01527519e-04 ** NO ** 3rd-Deriv 5.86002674e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [0.96000,6.84210] at 589 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BeBe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BeBe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BeBe.dat") ==> Suspected discontinuity encountered at r=9.80002503e-01 (|T^5| = 5.15976785e+00) ==> Suspected discontinuity encountered at r=9.90002503e-01 (|T^5| = 4.25780271e+00) ==> Suspected discontinuity encountered at r=1.00000250e+00 (|T^5| = 3.52024616e+00) ==> Suspected discontinuity encountered at r=1.01000250e+00 (|T^5| = 2.91595203e+00) ==> Suspected discontinuity encountered at r=1.02000250e+00 (|T^5| = 2.41984374e+00) ==> Suspected discontinuity encountered at r=1.03000250e+00 (|T^5| = 2.01178761e+00) ==> Suspected discontinuity encountered at r=1.04000250e+00 (|T^5| = 1.67550335e+00) ==> Suspected discontinuity encountered at r=1.05000250e+00 (|T^5| = 1.39787043e+00) ==> Suspected discontinuity encountered at r=1.06000250e+00 (|T^5| = 1.16822825e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BeBe.dat") ==> Suspected discontinuity encountered at r=9.80002503e-01 (|T^5| = 9.96458980e+01) ==> Suspected discontinuity encountered at r=9.90002503e-01 (|T^5| = 8.14033470e+01) ==> Suspected discontinuity encountered at r=1.00000250e+00 (|T^5| = 6.66271471e+01) ==> Suspected discontinuity encountered at r=1.01000250e+00 (|T^5| = 5.46536832e+01) ==> Suspected discontinuity encountered at r=1.02000250e+00 (|T^5| = 4.49048079e+01) ==> Suspected discontinuity encountered at r=1.03000250e+00 (|T^5| = 3.69806246e+01) ==> Suspected discontinuity encountered at r=1.04000250e+00 (|T^5| = 3.04960970e+01) ==> Suspected discontinuity encountered at r=1.05000250e+00 (|T^5| = 2.52079399e+01) ==> Suspected discontinuity encountered at r=1.06000250e+00 (|T^5| = 2.08667325e+01) ==> Suspected discontinuity encountered at r=1.07000250e+00 (|T^5| = 1.73073332e+01) ==> Suspected discontinuity encountered at r=1.08000250e+00 (|T^5| = 1.43749838e+01) ==> Suspected discontinuity encountered at r=1.09000250e+00 (|T^5| = 1.19670882e+01) ==> Suspected discontinuity encountered at r=1.10000250e+00 (|T^5| = 9.97413292e+00) ==> Suspected discontinuity encountered at r=1.11000250e+00 (|T^5| = 8.32619853e+00) ==> Suspected discontinuity encountered at r=1.12000250e+00 (|T^5| = 6.96596282e+00) ==> Suspected discontinuity encountered at r=1.13000250e+00 (|T^5| = 5.83253555e+00) ==> Suspected discontinuity encountered at r=1.14000250e+00 (|T^5| = 4.89463938e+00) ==> Suspected discontinuity encountered at r=1.15000250e+00 (|T^5| = 4.11169464e+00) ==> Suspected discontinuity encountered at r=1.16000250e+00 (|T^5| = 3.45990641e+00) ==> Suspected discontinuity encountered at r=1.17000250e+00 (|T^5| = 2.91608245e+00) ==> Suspected discontinuity encountered at r=1.18000250e+00 (|T^5| = 2.45996380e+00) ==> Suspected discontinuity encountered at r=1.19000250e+00 (|T^5| = 2.08051848e+00) ==> Suspected discontinuity encountered at r=1.20000250e+00 (|T^5| = 1.75948709e+00) ==> Suspected discontinuity encountered at r=1.21000250e+00 (|T^5| = 1.49134134e+00) ==> Suspected discontinuity encountered at r=1.22000250e+00 (|T^5| = 1.26616830e+00) ==> Suspected discontinuity encountered at r=1.23000250e+00 (|T^5| = 1.07523004e+00) ==> Suspected discontinuity encountered at r=6.81000250e+00 (|T^5| = 1.34618569e+01) ----------------------------------------------------------------------------------------------------- DIMER Bh--Bh ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.81999508e+00 -3.99093870e+00 34 68 none Cutoff separation: 1.00493000e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.32813212e-03 ** NO ** 2nd-Deriv -1.62113848e-03 ** NO ** 3rd-Deriv 1.28902022e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.41000,10.04930] at 864 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhBh.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhBh.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhBh.dat") ==> Suspected discontinuity encountered at r=1.42999754e+00 (|T^5| = 2.83559651e+00) ==> Suspected discontinuity encountered at r=1.43999754e+00 (|T^5| = 2.48480501e+00) ==> Suspected discontinuity encountered at r=1.44999754e+00 (|T^5| = 2.17954585e+00) ==> Suspected discontinuity encountered at r=1.45999754e+00 (|T^5| = 1.91333675e+00) ==> Suspected discontinuity encountered at r=1.46999754e+00 (|T^5| = 1.68120975e+00) ==> Suspected discontinuity encountered at r=1.47999754e+00 (|T^5| = 1.47854098e+00) ==> Suspected discontinuity encountered at r=1.48999754e+00 (|T^5| = 1.30139688e+00) ==> Suspected discontinuity encountered at r=1.49999754e+00 (|T^5| = 1.14645112e+00) ==> Suspected discontinuity encountered at r=1.50999754e+00 (|T^5| = 1.01083242e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhBh.dat") ==> Suspected discontinuity encountered at r=1.42999754e+00 (|T^5| = 3.76366438e+01) ==> Suspected discontinuity encountered at r=1.43999754e+00 (|T^5| = 3.26451181e+01) ==> Suspected discontinuity encountered at r=1.44999754e+00 (|T^5| = 2.84838357e+01) ==> Suspected discontinuity encountered at r=1.45999754e+00 (|T^5| = 2.48600307e+01) ==> Suspected discontinuity encountered at r=1.46999754e+00 (|T^5| = 2.16489234e+01) ==> Suspected discontinuity encountered at r=1.47999754e+00 (|T^5| = 1.89456321e+01) ==> Suspected discontinuity encountered at r=1.48999754e+00 (|T^5| = 1.65299302e+01) ==> Suspected discontinuity encountered at r=1.49999754e+00 (|T^5| = 1.45182477e+01) ==> Suspected discontinuity encountered at r=1.50999754e+00 (|T^5| = 1.26527076e+01) ==> Suspected discontinuity encountered at r=1.51999754e+00 (|T^5| = 1.11461673e+01) ==> Suspected discontinuity encountered at r=1.52999754e+00 (|T^5| = 9.74367809e+00) ==> Suspected discontinuity encountered at r=1.53999754e+00 (|T^5| = 8.57088937e+00) ==> Suspected discontinuity encountered at r=1.54999754e+00 (|T^5| = 7.53642519e+00) ==> Suspected discontinuity encountered at r=1.55999754e+00 (|T^5| = 6.62110181e+00) ==> Suspected discontinuity encountered at r=1.56999754e+00 (|T^5| = 5.83457819e+00) ==> Suspected discontinuity encountered at r=1.57999754e+00 (|T^5| = 5.12292523e+00) ==> Suspected discontinuity encountered at r=1.58999754e+00 (|T^5| = 4.54821828e+00) ==> Suspected discontinuity encountered at r=1.59999754e+00 (|T^5| = 3.99386080e+00) ==> Suspected discontinuity encountered at r=1.60999754e+00 (|T^5| = 3.51946250e+00) ==> Suspected discontinuity encountered at r=1.61999754e+00 (|T^5| = 3.13029001e+00) ==> Suspected discontinuity encountered at r=1.62999754e+00 (|T^5| = 2.75317963e+00) ==> Suspected discontinuity encountered at r=1.63999754e+00 (|T^5| = 2.44650480e+00) ==> Suspected discontinuity encountered at r=1.64999754e+00 (|T^5| = 2.16017829e+00) ==> Suspected discontinuity encountered at r=1.65999754e+00 (|T^5| = 1.92001392e+00) ==> Suspected discontinuity encountered at r=1.66999754e+00 (|T^5| = 1.69914545e+00) ==> Suspected discontinuity encountered at r=1.67999754e+00 (|T^5| = 1.51109102e+00) ==> Suspected discontinuity encountered at r=1.68999754e+00 (|T^5| = 1.33870073e+00) ==> Suspected discontinuity encountered at r=1.69999754e+00 (|T^5| = 1.18784157e+00) ==> Suspected discontinuity encountered at r=1.70999754e+00 (|T^5| = 1.08913313e+00) ----------------------------------------------------------------------------------------------------- DIMER Bi--Bi ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.95999976e+00 -2.07783933e+00 34 68 none Cutoff separation: 1.05482000e+01 -6.79360864e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -6.79360864e-12 yes 1st-Deriv 1.15480032e-03 ** NO ** 2nd-Deriv -7.66028074e-04 ** NO ** 3rd-Deriv 5.80577989e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.48000,10.54820] at 907 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BiBi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiBi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiBi.dat") ==> Suspected discontinuity encountered at r=1.49999988e+00 (|T^5| = 1.06792838e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiBi.dat") ==> Suspected discontinuity encountered at r=1.49999988e+00 (|T^5| = 1.34661634e+01) ==> Suspected discontinuity encountered at r=1.50999988e+00 (|T^5| = 1.18393351e+01) ==> Suspected discontinuity encountered at r=1.51999988e+00 (|T^5| = 1.03457659e+01) ==> Suspected discontinuity encountered at r=1.52999988e+00 (|T^5| = 9.09801864e+00) ==> Suspected discontinuity encountered at r=1.53999988e+00 (|T^5| = 7.96892182e+00) ==> Suspected discontinuity encountered at r=1.54999988e+00 (|T^5| = 7.02006277e+00) ==> Suspected discontinuity encountered at r=1.55999988e+00 (|T^5| = 6.17827086e+00) ==> Suspected discontinuity encountered at r=1.56999988e+00 (|T^5| = 5.42236857e+00) ==> Suspected discontinuity encountered at r=1.57999988e+00 (|T^5| = 4.78083545e+00) ==> Suspected discontinuity encountered at r=1.58999988e+00 (|T^5| = 4.23285481e+00) ==> Suspected discontinuity encountered at r=1.59999988e+00 (|T^5| = 3.71408691e+00) ==> Suspected discontinuity encountered at r=1.60999988e+00 (|T^5| = 3.28764331e+00) ==> Suspected discontinuity encountered at r=1.61999988e+00 (|T^5| = 2.91462456e+00) ==> Suspected discontinuity encountered at r=1.62999988e+00 (|T^5| = 2.55962381e+00) ==> Suspected discontinuity encountered at r=1.63999988e+00 (|T^5| = 2.28199057e+00) ==> Suspected discontinuity encountered at r=1.64999988e+00 (|T^5| = 2.01227345e+00) ==> Suspected discontinuity encountered at r=1.65999988e+00 (|T^5| = 1.78899950e+00) ==> Suspected discontinuity encountered at r=1.66999988e+00 (|T^5| = 1.58145025e+00) ==> Suspected discontinuity encountered at r=1.67999988e+00 (|T^5| = 1.40750490e+00) ==> Suspected discontinuity encountered at r=1.68999988e+00 (|T^5| = 1.24748475e+00) ==> Suspected discontinuity encountered at r=1.69999988e+00 (|T^5| = 1.11176314e+00) ==> Suspected discontinuity encountered at r=1.70999988e+00 (|T^5| = 1.00178130e+00) ----------------------------------------------------------------------------------------------------- DIMER Bk--Bk ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.36000035e+00 -1.25876085e+00 33 66 none Cutoff separation: 1.19737000e+01 -2.05975623e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.05975623e-12 yes 1st-Deriv 6.16274084e-04 ** NO ** 2nd-Deriv -3.60131974e-04 ** NO ** 3rd-Deriv 2.40451533e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.68000,11.97370] at 1030 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BkBk.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BkBk.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BkBk.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BkBk.dat") ==> Suspected discontinuity encountered at r=1.70000017e+00 (|T^5| = 3.07899621e+00) ==> Suspected discontinuity encountered at r=1.71000017e+00 (|T^5| = 2.77859980e+00) ==> Suspected discontinuity encountered at r=1.72000017e+00 (|T^5| = 2.39961908e+00) ==> Suspected discontinuity encountered at r=1.73000017e+00 (|T^5| = 2.17534071e+00) ==> Suspected discontinuity encountered at r=1.74000017e+00 (|T^5| = 1.95148196e+00) ==> Suspected discontinuity encountered at r=1.75000017e+00 (|T^5| = 1.72370600e+00) ==> Suspected discontinuity encountered at r=1.76000017e+00 (|T^5| = 1.54207815e+00) ==> Suspected discontinuity encountered at r=1.77000017e+00 (|T^5| = 1.38329467e+00) ==> Suspected discontinuity encountered at r=1.78000017e+00 (|T^5| = 1.22002639e+00) ==> Suspected discontinuity encountered at r=1.79000017e+00 (|T^5| = 1.11245549e+00) ==> Suspected discontinuity encountered at r=1.19400002e+01 (|T^5| = 2.93681409e+00) ----------------------------------------------------------------------------------------------------- DIMER Br--Br ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.40000346e+00 -1.96870601e+00 33 66 none Cutoff separation: 8.55262999e+00 -8.79356202e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -8.79356202e-12 yes 1st-Deriv 1.34942154e-03 ** NO ** 2nd-Deriv -1.10398736e-03 ** NO ** 3rd-Deriv 1.03195001e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.20000,8.55263] at 736 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BrBr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrBr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrBr.dat") ==> Suspected discontinuity encountered at r=1.22000173e+00 (|T^5| = 4.08793464e+00) ==> Suspected discontinuity encountered at r=1.23000173e+00 (|T^5| = 3.50237042e+00) ==> Suspected discontinuity encountered at r=1.24000173e+00 (|T^5| = 3.00439463e+00) ==> Suspected discontinuity encountered at r=1.25000173e+00 (|T^5| = 2.58043823e+00) ==> Suspected discontinuity encountered at r=1.26000173e+00 (|T^5| = 2.21893454e+00) ==> Suspected discontinuity encountered at r=1.27000173e+00 (|T^5| = 1.91036012e+00) ==> Suspected discontinuity encountered at r=1.28000173e+00 (|T^5| = 1.64663000e+00) ==> Suspected discontinuity encountered at r=1.29000173e+00 (|T^5| = 1.42091509e+00) ==> Suspected discontinuity encountered at r=1.30000173e+00 (|T^5| = 1.22756334e+00) ==> Suspected discontinuity encountered at r=1.31000173e+00 (|T^5| = 1.06167333e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrBr.dat") ==> Suspected discontinuity encountered at r=1.22000173e+00 (|T^5| = 6.34462899e+01) ==> Suspected discontinuity encountered at r=1.23000173e+00 (|T^5| = 5.39471616e+01) ==> Suspected discontinuity encountered at r=1.24000173e+00 (|T^5| = 4.58733144e+01) ==> Suspected discontinuity encountered at r=1.25000173e+00 (|T^5| = 3.91118897e+01) ==> Suspected discontinuity encountered at r=1.26000173e+00 (|T^5| = 3.33489856e+01) ==> Suspected discontinuity encountered at r=1.27000173e+00 (|T^5| = 2.85031882e+01) ==> Suspected discontinuity encountered at r=1.28000173e+00 (|T^5| = 2.43592368e+01) ==> Suspected discontinuity encountered at r=1.29000173e+00 (|T^5| = 2.08715846e+01) ==> Suspected discontinuity encountered at r=1.30000173e+00 (|T^5| = 1.78879226e+01) ==> Suspected discontinuity encountered at r=1.31000173e+00 (|T^5| = 1.53557676e+01) ==> Suspected discontinuity encountered at r=1.32000173e+00 (|T^5| = 1.31895397e+01) ==> Suspected discontinuity encountered at r=1.33000173e+00 (|T^5| = 1.13546799e+01) ==> Suspected discontinuity encountered at r=1.34000173e+00 (|T^5| = 9.77440120e+00) ==> Suspected discontinuity encountered at r=1.35000173e+00 (|T^5| = 8.42680786e+00) ==> Suspected discontinuity encountered at r=1.36000173e+00 (|T^5| = 7.27627218e+00) ==> Suspected discontinuity encountered at r=1.37000173e+00 (|T^5| = 6.28741735e+00) ==> Suspected discontinuity encountered at r=1.38000173e+00 (|T^5| = 5.43382469e+00) ==> Suspected discontinuity encountered at r=1.39000173e+00 (|T^5| = 4.71197849e+00) ==> Suspected discontinuity encountered at r=1.40000173e+00 (|T^5| = 4.07693150e+00) ==> Suspected discontinuity encountered at r=1.41000173e+00 (|T^5| = 3.54354104e+00) ==> Suspected discontinuity encountered at r=1.42000173e+00 (|T^5| = 3.07481587e+00) ==> Suspected discontinuity encountered at r=1.43000173e+00 (|T^5| = 2.67187834e+00) ==> Suspected discontinuity encountered at r=1.44000173e+00 (|T^5| = 2.32762016e+00) ==> Suspected discontinuity encountered at r=1.45000173e+00 (|T^5| = 2.02620848e+00) ==> Suspected discontinuity encountered at r=1.46000173e+00 (|T^5| = 1.76812095e+00) ==> Suspected discontinuity encountered at r=1.47000173e+00 (|T^5| = 1.53884602e+00) ==> Suspected discontinuity encountered at r=1.48000173e+00 (|T^5| = 1.35040561e+00) ==> Suspected discontinuity encountered at r=1.49000173e+00 (|T^5| = 1.17482181e+00) ==> Suspected discontinuity encountered at r=1.50000173e+00 (|T^5| = 1.03110980e+00) ==> Suspected discontinuity encountered at r=8.52000173e+00 (|T^5| = 2.30975694e+01) ----------------------------------------------------------------------------------------------------- DIMER C--C ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.52000443e+00 -6.36331114e+00 29 58 none Cutoff separation: 5.41665999e+00 -6.20087983e-11 26 28 none C u t o f f S m o o t h n e s s value continuous Energy -6.20087983e-11 yes 1st-Deriv 6.88691332e-03 ** NO ** 2nd-Deriv -8.89629523e-03 ** NO ** 3rd-Deriv 1.31302149e-02 ** NO ** C o n t i n u i t y Checking continuity for r = [0.76000,5.41666] at 466 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CC.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CC.dat") ==> Suspected discontinuity encountered at r=7.80002217e-01 (|T^5| = 1.13444908e+01) ==> Suspected discontinuity encountered at r=7.90002217e-01 (|T^5| = 9.02933251e+00) ==> Suspected discontinuity encountered at r=8.00002217e-01 (|T^5| = 7.20717041e+00) ==> Suspected discontinuity encountered at r=8.10002217e-01 (|T^5| = 5.76874707e+00) ==> Suspected discontinuity encountered at r=8.20002217e-01 (|T^5| = 4.62994638e+00) ==> Suspected discontinuity encountered at r=8.30002217e-01 (|T^5| = 3.72579914e+00) ==> Suspected discontinuity encountered at r=8.40002217e-01 (|T^5| = 3.00596699e+00) ==> Suspected discontinuity encountered at r=8.50002217e-01 (|T^5| = 2.43132781e+00) ==> Suspected discontinuity encountered at r=8.60002217e-01 (|T^5| = 1.97138541e+00) ==> Suspected discontinuity encountered at r=8.70002217e-01 (|T^5| = 1.60229811e+00) ==> Suspected discontinuity encountered at r=8.80002217e-01 (|T^5| = 1.30537341e+00) ==> Suspected discontinuity encountered at r=8.90002217e-01 (|T^5| = 1.06591493e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CC.dat") ==> Suspected discontinuity encountered at r=7.80002217e-01 (|T^5| = 2.60574258e+02) ==> Suspected discontinuity encountered at r=7.90002217e-01 (|T^5| = 2.04789158e+02) ==> Suspected discontinuity encountered at r=8.00002217e-01 (|T^5| = 1.61432821e+02) ==> Suspected discontinuity encountered at r=8.10002217e-01 (|T^5| = 1.27629932e+02) ==> Suspected discontinuity encountered at r=8.20002217e-01 (|T^5| = 1.01194759e+02) ==> Suspected discontinuity encountered at r=8.30002217e-01 (|T^5| = 8.04596284e+01) ==> Suspected discontinuity encountered at r=8.40002217e-01 (|T^5| = 6.41480519e+01) ==> Suspected discontinuity encountered at r=8.50002217e-01 (|T^5| = 5.12797299e+01) ==> Suspected discontinuity encountered at r=8.60002217e-01 (|T^5| = 4.10996548e+01) ==> Suspected discontinuity encountered at r=8.70002217e-01 (|T^5| = 3.30243229e+01) ==> Suspected discontinuity encountered at r=8.80002217e-01 (|T^5| = 2.66016532e+01) ==> Suspected discontinuity encountered at r=8.90002217e-01 (|T^5| = 2.14800851e+01) ==> Suspected discontinuity encountered at r=9.00002217e-01 (|T^5| = 1.73858014e+01) ==> Suspected discontinuity encountered at r=9.10002217e-01 (|T^5| = 1.41045520e+01) ==> Suspected discontinuity encountered at r=9.20002217e-01 (|T^5| = 1.14685813e+01) ==> Suspected discontinuity encountered at r=9.30002217e-01 (|T^5| = 9.34594254e+00) ==> Suspected discontinuity encountered at r=9.40002217e-01 (|T^5| = 7.63271729e+00) ==> Suspected discontinuity encountered at r=9.50002217e-01 (|T^5| = 6.24679630e+00) ==> Suspected discontinuity encountered at r=9.60002217e-01 (|T^5| = 5.12317983e+00) ==> Suspected discontinuity encountered at r=9.70002217e-01 (|T^5| = 4.21021222e+00) ==> Suspected discontinuity encountered at r=9.80002217e-01 (|T^5| = 3.46685560e+00) ==> Suspected discontinuity encountered at r=9.90002217e-01 (|T^5| = 2.86031449e+00) ==> Suspected discontinuity encountered at r=1.00000222e+00 (|T^5| = 2.36441296e+00) ==> Suspected discontinuity encountered at r=1.01000222e+00 (|T^5| = 1.95815164e+00) ==> Suspected discontinuity encountered at r=1.02000222e+00 (|T^5| = 1.62467120e+00) ==> Suspected discontinuity encountered at r=1.03000222e+00 (|T^5| = 1.35041722e+00) ==> Suspected discontinuity encountered at r=1.04000222e+00 (|T^5| = 1.12443678e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CC.dat") ==> Suspected discontinuity encountered at r=7.80002217e-01 (|T^5| = 6.31762048e+03) ==> Suspected discontinuity encountered at r=7.90002217e-01 (|T^5| = 4.90276621e+03) ==> Suspected discontinuity encountered at r=8.00002217e-01 (|T^5| = 3.81664220e+03) ==> Suspected discontinuity encountered at r=8.10002217e-01 (|T^5| = 2.98049133e+03) ==> Suspected discontinuity encountered at r=8.20002217e-01 (|T^5| = 2.33444254e+03) ==> Suspected discontinuity encountered at r=8.30002217e-01 (|T^5| = 1.83392328e+03) ==> Suspected discontinuity encountered at r=8.40002217e-01 (|T^5| = 1.44482482e+03) ==> Suspected discontinuity encountered at r=8.50002217e-01 (|T^5| = 1.14146674e+03) ==> Suspected discontinuity encountered at r=8.60002217e-01 (|T^5| = 9.04310358e+02) ==> Suspected discontinuity encountered at r=8.70002217e-01 (|T^5| = 7.18333527e+02) ==> Suspected discontinuity encountered at r=8.80002217e-01 (|T^5| = 5.72092179e+02) ==> Suspected discontinuity encountered at r=8.90002217e-01 (|T^5| = 4.56803812e+02) ==> Suspected discontinuity encountered at r=9.00002217e-01 (|T^5| = 3.65638462e+02) ==> Suspected discontinuity encountered at r=9.10002217e-01 (|T^5| = 2.93423887e+02) ==> Suspected discontinuity encountered at r=9.20002217e-01 (|T^5| = 2.35985967e+02) ==> Suspected discontinuity encountered at r=9.30002217e-01 (|T^5| = 1.90276177e+02) ==> Suspected discontinuity encountered at r=9.40002217e-01 (|T^5| = 1.53749482e+02) ==> Suspected discontinuity encountered at r=9.50002217e-01 (|T^5| = 1.24524230e+02) ==> Suspected discontinuity encountered at r=9.60002217e-01 (|T^5| = 1.01063005e+02) ==> Suspected discontinuity encountered at r=9.70002217e-01 (|T^5| = 8.22190568e+01) ==> Suspected discontinuity encountered at r=9.80002217e-01 (|T^5| = 6.70053492e+01) ==> Suspected discontinuity encountered at r=9.90002217e-01 (|T^5| = 5.47368331e+01) ==> Suspected discontinuity encountered at r=1.00000222e+00 (|T^5| = 4.47981762e+01) ==> Suspected discontinuity encountered at r=1.01000222e+00 (|T^5| = 3.67385081e+01) ==> Suspected discontinuity encountered at r=1.02000222e+00 (|T^5| = 3.01820490e+01) ==> Suspected discontinuity encountered at r=1.03000222e+00 (|T^5| = 2.48536643e+01) ==> Suspected discontinuity encountered at r=1.04000222e+00 (|T^5| = 2.04908480e+01) ==> Suspected discontinuity encountered at r=1.05000222e+00 (|T^5| = 1.69371510e+01) ==> Suspected discontinuity encountered at r=1.06000222e+00 (|T^5| = 1.40156168e+01) ==> Suspected discontinuity encountered at r=1.07000222e+00 (|T^5| = 1.16227875e+01) ==> Suspected discontinuity encountered at r=1.08000222e+00 (|T^5| = 9.65495855e+00) ==> Suspected discontinuity encountered at r=1.09000222e+00 (|T^5| = 8.03208512e+00) ==> Suspected discontinuity encountered at r=1.10000222e+00 (|T^5| = 6.69576634e+00) ==> Suspected discontinuity encountered at r=1.11000222e+00 (|T^5| = 5.58745382e+00) ==> Suspected discontinuity encountered at r=1.12000222e+00 (|T^5| = 4.67334389e+00) ==> Suspected discontinuity encountered at r=1.13000222e+00 (|T^5| = 3.91262355e+00) ==> Suspected discontinuity encountered at r=1.14000222e+00 (|T^5| = 3.28227679e+00) ==> Suspected discontinuity encountered at r=1.15000222e+00 (|T^5| = 2.75673422e+00) ==> Suspected discontinuity encountered at r=1.16000222e+00 (|T^5| = 2.31891380e+00) ==> Suspected discontinuity encountered at r=1.17000222e+00 (|T^5| = 1.95384818e+00) ==> Suspected discontinuity encountered at r=1.18000222e+00 (|T^5| = 1.64858325e+00) ==> Suspected discontinuity encountered at r=1.19000222e+00 (|T^5| = 1.39248111e+00) ==> Suspected discontinuity encountered at r=1.20000222e+00 (|T^5| = 1.17832986e+00) ----------------------------------------------------------------------------------------------------- DIMER Ca--Ca ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.51999608e+00 -1.32549466e-01 33 66 none Cutoff separation: 1.25439000e+01 -1.80881785e-14 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.80881785e-14 yes 1st-Deriv 6.19435844e-05 ** NO ** 2nd-Deriv -3.45525340e-05 ** NO ** 3rd-Deriv 2.20212302e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.76000,12.54390] at 1079 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CaCa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CaCa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CaCa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CaCa.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Cd--Cd ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.88000190e+00 -3.77078498e-02 34 69 none Cutoff separation: 1.02632000e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.15378311e-05 ** NO ** 2nd-Deriv -1.46852886e-05 ** NO ** 3rd-Deriv 1.14321947e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.44000,10.26320] at 883 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CdCd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CdCd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CdCd.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CdCd.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ce--Ce ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.08000363e+00 -2.56757079e+00 34 68 none Cutoff separation: 1.45395000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.03522021e-03 ** NO ** 2nd-Deriv -4.98204062e-04 ** NO ** 3rd-Deriv 2.73895767e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [2.04000,14.53950] at 1250 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CeCe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CeCe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CeCe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CeCe.dat") ==> Suspected discontinuity encountered at r=2.06000181e+00 (|T^5| = 1.38745519e+00) ==> Suspected discontinuity encountered at r=2.07000181e+00 (|T^5| = 1.27650625e+00) ==> Suspected discontinuity encountered at r=2.08000181e+00 (|T^5| = 1.13841557e+00) ==> Suspected discontinuity encountered at r=2.09000181e+00 (|T^5| = 1.05803560e+00) ----------------------------------------------------------------------------------------------------- DIMER Cf--Cf ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.36000035e+00 -6.20443160e-01 33 66 none Cutoff separation: 1.19737000e+01 -1.01525374e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.01525374e-12 yes 1st-Deriv 3.03761465e-04 ** NO ** 2nd-Deriv -1.77509032e-04 ** NO ** 3rd-Deriv 1.18518548e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.68000,11.97370] at 1030 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CfCf.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CfCf.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CfCf.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CfCf.dat") ==> Suspected discontinuity encountered at r=1.70000017e+00 (|T^5| = 1.51780950e+00) ==> Suspected discontinuity encountered at r=1.71000017e+00 (|T^5| = 1.37088606e+00) ==> Suspected discontinuity encountered at r=1.72000017e+00 (|T^5| = 1.18162938e+00) ==> Suspected discontinuity encountered at r=1.73000017e+00 (|T^5| = 1.07172682e+00) ==> Suspected discontinuity encountered at r=1.19400002e+01 (|T^5| = 1.44755552e+00) ----------------------------------------------------------------------------------------------------- DIMER Cl--Cl ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.03999620e+00 -4.47890290e+00 31 62 none Cutoff separation: 7.26973000e+00 -1.97612759e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.97612759e-12 yes 1st-Deriv 3.61171259e-03 ** NO ** 2nd-Deriv -3.47625041e-03 ** NO ** 3rd-Deriv 3.82284797e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.02000,7.26973] at 625 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ClCl.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ClCl.dat") ==> Suspected discontinuity encountered at r=1.03999810e+00 (|T^5| = 1.57435997e+00) ==> Suspected discontinuity encountered at r=1.04999810e+00 (|T^5| = 1.32606405e+00) ==> Suspected discontinuity encountered at r=1.05999810e+00 (|T^5| = 1.11873488e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClCl.dat") ==> Suspected discontinuity encountered at r=1.03999810e+00 (|T^5| = 2.71493815e+01) ==> Suspected discontinuity encountered at r=1.04999810e+00 (|T^5| = 2.26512390e+01) ==> Suspected discontinuity encountered at r=1.05999810e+00 (|T^5| = 1.89304810e+01) ==> Suspected discontinuity encountered at r=1.06999810e+00 (|T^5| = 1.58475987e+01) ==> Suspected discontinuity encountered at r=1.07999810e+00 (|T^5| = 1.32885440e+01) ==> Suspected discontinuity encountered at r=1.08999810e+00 (|T^5| = 1.11607211e+01) ==> Suspected discontinuity encountered at r=1.09999810e+00 (|T^5| = 9.38852342e+00) ==> Suspected discontinuity encountered at r=1.10999810e+00 (|T^5| = 7.90999881e+00) ==> Suspected discontinuity encountered at r=1.11999810e+00 (|T^5| = 6.67452953e+00) ==> Suspected discontinuity encountered at r=1.12999810e+00 (|T^5| = 5.64046225e+00) ==> Suspected discontinuity encountered at r=1.13999810e+00 (|T^5| = 4.77366802e+00) ==> Suspected discontinuity encountered at r=1.14999810e+00 (|T^5| = 4.04591462e+00) ==> Suspected discontinuity encountered at r=1.15999810e+00 (|T^5| = 3.43397733e+00) ==> Suspected discontinuity encountered at r=1.16999810e+00 (|T^5| = 2.91871296e+00) ==> Suspected discontinuity encountered at r=1.17999810e+00 (|T^5| = 2.48413896e+00) ==> Suspected discontinuity encountered at r=1.18999810e+00 (|T^5| = 2.11715239e+00) ==> Suspected discontinuity encountered at r=1.19999810e+00 (|T^5| = 1.80677049e+00) ==> Suspected discontinuity encountered at r=1.20999810e+00 (|T^5| = 1.54390470e+00) ==> Suspected discontinuity encountered at r=1.21999810e+00 (|T^5| = 1.32099293e+00) ==> Suspected discontinuity encountered at r=1.22999810e+00 (|T^5| = 1.13167683e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClCl.dat") ==> Suspected discontinuity encountered at r=1.03999810e+00 (|T^5| = 4.94156725e+02) ==> Suspected discontinuity encountered at r=1.04999810e+00 (|T^5| = 4.08349447e+02) ==> Suspected discontinuity encountered at r=1.05999810e+00 (|T^5| = 3.38134243e+02) ==> Suspected discontinuity encountered at r=1.06999810e+00 (|T^5| = 2.80383032e+02) ==> Suspected discontinuity encountered at r=1.07999810e+00 (|T^5| = 2.32963685e+02) ==> Suspected discontinuity encountered at r=1.08999810e+00 (|T^5| = 1.93877701e+02) ==> Suspected discontinuity encountered at r=1.09999810e+00 (|T^5| = 1.61597717e+02) ==> Suspected discontinuity encountered at r=1.10999810e+00 (|T^5| = 1.34960959e+02) ==> Suspected discontinuity encountered at r=1.11999810e+00 (|T^5| = 1.12830740e+02) ==> Suspected discontinuity encountered at r=1.12999810e+00 (|T^5| = 9.45536288e+01) ==> Suspected discontinuity encountered at r=1.13999810e+00 (|T^5| = 7.92826823e+01) ==> Suspected discontinuity encountered at r=1.14999810e+00 (|T^5| = 6.66543256e+01) ==> Suspected discontinuity encountered at r=1.15999810e+00 (|T^5| = 5.60580263e+01) ==> Suspected discontinuity encountered at r=1.16999810e+00 (|T^5| = 4.72589791e+01) ==> Suspected discontinuity encountered at r=1.17999810e+00 (|T^5| = 3.98811146e+01) ==> Suspected discontinuity encountered at r=1.18999810e+00 (|T^5| = 3.36984838e+01) ==> Suspected discontinuity encountered at r=1.19999810e+00 (|T^5| = 2.85286632e+01) ==> Suspected discontinuity encountered at r=1.20999810e+00 (|T^5| = 2.41717838e+01) ==> Suspected discontinuity encountered at r=1.21999810e+00 (|T^5| = 2.05220401e+01) ==> Suspected discontinuity encountered at r=1.22999810e+00 (|T^5| = 1.74249550e+01) ==> Suspected discontinuity encountered at r=1.23999810e+00 (|T^5| = 1.48431140e+01) ==> Suspected discontinuity encountered at r=1.24999810e+00 (|T^5| = 1.26313809e+01) ==> Suspected discontinuity encountered at r=1.25999810e+00 (|T^5| = 1.07884095e+01) ==> Suspected discontinuity encountered at r=1.26999810e+00 (|T^5| = 9.20449943e+00) ==> Suspected discontinuity encountered at r=1.27999810e+00 (|T^5| = 7.87805006e+00) ==> Suspected discontinuity encountered at r=1.28999810e+00 (|T^5| = 6.74285570e+00) ==> Suspected discontinuity encountered at r=1.29999810e+00 (|T^5| = 5.78058261e+00) ==> Suspected discontinuity encountered at r=1.30999810e+00 (|T^5| = 4.96031514e+00) ==> Suspected discontinuity encountered at r=1.31999810e+00 (|T^5| = 4.26478702e+00) ==> Suspected discontinuity encountered at r=1.32999810e+00 (|T^5| = 3.66544642e+00) ==> Suspected discontinuity encountered at r=1.33999810e+00 (|T^5| = 3.15833528e+00) ==> Suspected discontinuity encountered at r=1.34999810e+00 (|T^5| = 2.72350400e+00) ==> Suspected discontinuity encountered at r=1.35999810e+00 (|T^5| = 2.34764465e+00) ==> Suspected discontinuity encountered at r=1.36999810e+00 (|T^5| = 2.03297419e+00) ==> Suspected discontinuity encountered at r=1.37999810e+00 (|T^5| = 1.75392311e+00) ==> Suspected discontinuity encountered at r=1.38999810e+00 (|T^5| = 1.52039405e+00) ==> Suspected discontinuity encountered at r=1.39999810e+00 (|T^5| = 1.31878189e+00) ==> Suspected discontinuity encountered at r=1.40999810e+00 (|T^5| = 1.14211389e+00) ----------------------------------------------------------------------------------------------------- DIMER Cm--Cm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.38000262e+00 -1.88775917e+00 33 66 none Cutoff separation: 1.20450000e+01 -1.50589068e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.50589068e-12 yes 1st-Deriv 9.18744031e-04 ** NO ** 2nd-Deriv -5.33708203e-04 ** NO ** 3rd-Deriv 3.54234875e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.69000,12.04500] at 1036 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CmCm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CmCm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CmCm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CmCm.dat") ==> Suspected discontinuity encountered at r=1.71000131e+00 (|T^5| = 4.49877962e+00) ==> Suspected discontinuity encountered at r=1.72000131e+00 (|T^5| = 3.81668143e+00) ==> Suspected discontinuity encountered at r=1.73000131e+00 (|T^5| = 3.55190590e+00) ==> Suspected discontinuity encountered at r=1.74000131e+00 (|T^5| = 3.11367512e+00) ==> Suspected discontinuity encountered at r=1.75000131e+00 (|T^5| = 2.78397870e+00) ==> Suspected discontinuity encountered at r=1.76000131e+00 (|T^5| = 2.48568027e+00) ==> Suspected discontinuity encountered at r=1.77000131e+00 (|T^5| = 2.21825957e+00) ==> Suspected discontinuity encountered at r=1.78000131e+00 (|T^5| = 1.98514039e+00) ==> Suspected discontinuity encountered at r=1.79000131e+00 (|T^5| = 1.76343399e+00) ==> Suspected discontinuity encountered at r=1.80000131e+00 (|T^5| = 1.60576036e+00) ==> Suspected discontinuity encountered at r=1.81000131e+00 (|T^5| = 1.39878938e+00) ==> Suspected discontinuity encountered at r=1.82000131e+00 (|T^5| = 1.28625846e+00) ==> Suspected discontinuity encountered at r=1.83000131e+00 (|T^5| = 1.13547828e+00) ==> Suspected discontinuity encountered at r=1.84000131e+00 (|T^5| = 1.02737226e+00) ----------------------------------------------------------------------------------------------------- DIMER Cn--Cn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.43999678e+00 -4.08326954e-02 32 64 none Cutoff separation: 8.69517000e+00 -4.87238423e-15 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -4.87238423e-15 yes 1st-Deriv 2.75289962e-05 ** NO ** 2nd-Deriv -2.21527909e-05 ** NO ** 3rd-Deriv 2.03678237e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.22000,8.69517] at 748 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CnCn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CnCn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CnCn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CnCn.dat") ==> Suspected discontinuity encountered at r=1.23999839e+00 (|T^5| = 1.16006712e+00) ----------------------------------------------------------------------------------------------------- DIMER Co--Co ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.51999464e+00 -1.27644258e+00 32 65 none Cutoff separation: 8.98026000e+00 -2.72707356e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -2.72707356e-12 yes 1st-Deriv 8.33239730e-04 ** NO ** 2nd-Deriv -6.49227953e-04 ** NO ** 3rd-Deriv 5.77966342e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.26000,8.98026] at 773 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CoCo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CoCo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CoCo.dat") ==> Suspected discontinuity encountered at r=1.27999732e+00 (|T^5| = 1.91789362e+00) ==> Suspected discontinuity encountered at r=1.28999732e+00 (|T^5| = 1.65503313e+00) ==> Suspected discontinuity encountered at r=1.29999732e+00 (|T^5| = 1.42983799e+00) ==> Suspected discontinuity encountered at r=1.30999732e+00 (|T^5| = 1.23663510e+00) ==> Suspected discontinuity encountered at r=1.31999732e+00 (|T^5| = 1.07072568e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CoCo.dat") ==> Suspected discontinuity encountered at r=1.27999732e+00 (|T^5| = 2.83876927e+01) ==> Suspected discontinuity encountered at r=1.28999732e+00 (|T^5| = 2.42854047e+01) ==> Suspected discontinuity encountered at r=1.29999732e+00 (|T^5| = 2.08412500e+01) ==> Suspected discontinuity encountered at r=1.30999732e+00 (|T^5| = 1.78963788e+01) ==> Suspected discontinuity encountered at r=1.31999732e+00 (|T^5| = 1.53412005e+01) ==> Suspected discontinuity encountered at r=1.32999732e+00 (|T^5| = 1.32429415e+01) ==> Suspected discontinuity encountered at r=1.33999732e+00 (|T^5| = 1.13691834e+01) ==> Suspected discontinuity encountered at r=1.34999732e+00 (|T^5| = 9.83062358e+00) ==> Suspected discontinuity encountered at r=1.35999732e+00 (|T^5| = 8.46194989e+00) ==> Suspected discontinuity encountered at r=1.36999732e+00 (|T^5| = 7.32383251e+00) ==> Suspected discontinuity encountered at r=1.37999732e+00 (|T^5| = 6.34260815e+00) ==> Suspected discontinuity encountered at r=1.38999732e+00 (|T^5| = 5.47130975e+00) ==> Suspected discontinuity encountered at r=1.39999732e+00 (|T^5| = 4.76122035e+00) ==> Suspected discontinuity encountered at r=1.40999732e+00 (|T^5| = 4.12071534e+00) ==> Suspected discontinuity encountered at r=1.41999732e+00 (|T^5| = 3.58387336e+00) ==> Suspected discontinuity encountered at r=1.42999732e+00 (|T^5| = 3.11349384e+00) ==> Suspected discontinuity encountered at r=1.43999732e+00 (|T^5| = 2.70882448e+00) ==> Suspected discontinuity encountered at r=1.44999732e+00 (|T^5| = 2.36427949e+00) ==> Suspected discontinuity encountered at r=1.45999732e+00 (|T^5| = 2.05445383e+00) ==> Suspected discontinuity encountered at r=1.46999732e+00 (|T^5| = 1.79648368e+00) ==> Suspected discontinuity encountered at r=1.47999732e+00 (|T^5| = 1.57194339e+00) ==> Suspected discontinuity encountered at r=1.48999732e+00 (|T^5| = 1.36932074e+00) ==> Suspected discontinuity encountered at r=1.49999732e+00 (|T^5| = 1.19982699e+00) ==> Suspected discontinuity encountered at r=1.50999732e+00 (|T^5| = 1.05408101e+00) ==> Suspected discontinuity encountered at r=8.94999732e+00 (|T^5| = 2.13365535e+00) ----------------------------------------------------------------------------------------------------- DIMER Cr--Cr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.78000176e+00 -1.53528959e+00 34 68 none Cutoff separation: 9.90679001e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 9.08496215e-04 ** NO ** 2nd-Deriv -6.41757228e-04 ** NO ** 3rd-Deriv 5.17532810e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.39000,9.90679] at 852 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CrCr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CrCr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CrCr.dat") ==> Suspected discontinuity encountered at r=1.41000088e+00 (|T^5| = 1.19993850e+00) ==> Suspected discontinuity encountered at r=1.42000088e+00 (|T^5| = 1.04957250e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CrCr.dat") ==> Suspected discontinuity encountered at r=1.41000088e+00 (|T^5| = 1.61159327e+01) ==> Suspected discontinuity encountered at r=1.42000088e+00 (|T^5| = 1.40034974e+01) ==> Suspected discontinuity encountered at r=1.43000088e+00 (|T^5| = 1.22012123e+01) ==> Suspected discontinuity encountered at r=1.44000088e+00 (|T^5| = 1.05582973e+01) ==> Suspected discontinuity encountered at r=1.45000088e+00 (|T^5| = 9.26037487e+00) ==> Suspected discontinuity encountered at r=1.46000088e+00 (|T^5| = 8.02655627e+00) ==> Suspected discontinuity encountered at r=1.47000088e+00 (|T^5| = 7.03508316e+00) ==> Suspected discontinuity encountered at r=1.48000088e+00 (|T^5| = 6.13221048e+00) ==> Suspected discontinuity encountered at r=1.49000088e+00 (|T^5| = 5.35845211e+00) ==> Suspected discontinuity encountered at r=1.50000088e+00 (|T^5| = 4.70509280e+00) ==> Suspected discontinuity encountered at r=1.51000088e+00 (|T^5| = 4.09794189e+00) ==> Suspected discontinuity encountered at r=1.52000088e+00 (|T^5| = 3.61129645e+00) ==> Suspected discontinuity encountered at r=1.53000088e+00 (|T^5| = 3.16613055e+00) ==> Suspected discontinuity encountered at r=1.54000088e+00 (|T^5| = 2.76617386e+00) ==> Suspected discontinuity encountered at r=1.55000088e+00 (|T^5| = 2.44873566e+00) ==> Suspected discontinuity encountered at r=1.56000088e+00 (|T^5| = 2.14294092e+00) ==> Suspected discontinuity encountered at r=1.57000088e+00 (|T^5| = 1.89139792e+00) ==> Suspected discontinuity encountered at r=1.58000088e+00 (|T^5| = 1.66440473e+00) ==> Suspected discontinuity encountered at r=1.59000088e+00 (|T^5| = 1.46652713e+00) ==> Suspected discontinuity encountered at r=1.60000088e+00 (|T^5| = 1.29611484e+00) ==> Suspected discontinuity encountered at r=1.61000088e+00 (|T^5| = 1.14585193e+00) ==> Suspected discontinuity encountered at r=1.62000088e+00 (|T^5| = 1.00835659e+00) ----------------------------------------------------------------------------------------------------- DIMER Cs--Cs ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.88000479e+00 -4.16235214e-01 36 73 none Cutoff separation: 1.73903000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.40314969e-04 ** NO ** 2nd-Deriv -5.64574043e-05 ** NO ** 3rd-Deriv 2.59436151e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [2.44000,17.39030] at 1496 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CsCs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CsCs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CsCs.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CsCs.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Cu--Cu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.63999707e+00 -2.04263379e+00 32 64 none Cutoff separation: 9.40789001e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.27279551e-03 ** NO ** 2nd-Deriv -9.46655151e-04 ** NO ** 3rd-Deriv 8.03950950e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.32000,9.40789] at 809 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CuCu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CuCu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CuCu.dat") ==> Suspected discontinuity encountered at r=1.33999853e+00 (|T^5| = 2.25271682e+00) ==> Suspected discontinuity encountered at r=1.34999853e+00 (|T^5| = 1.95674875e+00) ==> Suspected discontinuity encountered at r=1.35999853e+00 (|T^5| = 1.70146662e+00) ==> Suspected discontinuity encountered at r=1.36999853e+00 (|T^5| = 1.48094872e+00) ==> Suspected discontinuity encountered at r=1.37999853e+00 (|T^5| = 1.29034985e+00) ==> Suspected discontinuity encountered at r=1.38999853e+00 (|T^5| = 1.12535069e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CuCu.dat") ==> Suspected discontinuity encountered at r=1.33999853e+00 (|T^5| = 3.18538205e+01) ==> Suspected discontinuity encountered at r=1.34999853e+00 (|T^5| = 2.74638738e+01) ==> Suspected discontinuity encountered at r=1.35999853e+00 (|T^5| = 2.36803262e+01) ==> Suspected discontinuity encountered at r=1.36999853e+00 (|T^5| = 2.04998056e+01) ==> Suspected discontinuity encountered at r=1.37999853e+00 (|T^5| = 1.77111173e+01) ==> Suspected discontinuity encountered at r=1.38999853e+00 (|T^5| = 1.53340072e+01) ==> Suspected discontinuity encountered at r=1.39999853e+00 (|T^5| = 1.33010940e+01) ==> Suspected discontinuity encountered at r=1.40999853e+00 (|T^5| = 1.15351802e+01) ==> Suspected discontinuity encountered at r=1.41999853e+00 (|T^5| = 1.00229824e+01) ==> Suspected discontinuity encountered at r=1.42999853e+00 (|T^5| = 8.70409300e+00) ==> Suspected discontinuity encountered at r=1.43999853e+00 (|T^5| = 7.59474196e+00) ==> Suspected discontinuity encountered at r=1.44999853e+00 (|T^5| = 6.58797091e+00) ==> Suspected discontinuity encountered at r=1.45999853e+00 (|T^5| = 5.76742820e+00) ==> Suspected discontinuity encountered at r=1.46999853e+00 (|T^5| = 5.02297393e+00) ==> Suspected discontinuity encountered at r=1.47999853e+00 (|T^5| = 4.39016994e+00) ==> Suspected discontinuity encountered at r=1.48999853e+00 (|T^5| = 3.83309241e+00) ==> Suspected discontinuity encountered at r=1.49999853e+00 (|T^5| = 3.36399658e+00) ==> Suspected discontinuity encountered at r=1.50999853e+00 (|T^5| = 2.93881239e+00) ==> Suspected discontinuity encountered at r=1.51999853e+00 (|T^5| = 2.57670737e+00) ==> Suspected discontinuity encountered at r=1.52999853e+00 (|T^5| = 2.26345563e+00) ==> Suspected discontinuity encountered at r=1.53999853e+00 (|T^5| = 1.99192630e+00) ==> Suspected discontinuity encountered at r=1.54999853e+00 (|T^5| = 1.73416663e+00) ==> Suspected discontinuity encountered at r=1.55999853e+00 (|T^5| = 1.54648054e+00) ==> Suspected discontinuity encountered at r=1.56999853e+00 (|T^5| = 1.34711571e+00) ==> Suspected discontinuity encountered at r=1.57999853e+00 (|T^5| = 1.19088709e+00) ==> Suspected discontinuity encountered at r=1.58999853e+00 (|T^5| = 1.05104698e+00) ----------------------------------------------------------------------------------------------------- DIMER Db--Db ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.98000205e+00 -3.59956918e+00 34 68 none Cutoff separation: 1.06195000e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.98707606e-03 ** NO ** 2nd-Deriv -1.30943268e-03 ** NO ** 3rd-Deriv 9.85100925e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.49000,10.61950] at 913 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-DbDb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-DbDb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-DbDb.dat") ==> Suspected discontinuity encountered at r=1.51000102e+00 (|T^5| = 1.76840391e+00) ==> Suspected discontinuity encountered at r=1.52000102e+00 (|T^5| = 1.56057164e+00) ==> Suspected discontinuity encountered at r=1.53000102e+00 (|T^5| = 1.37812701e+00) ==> Suspected discontinuity encountered at r=1.54000102e+00 (|T^5| = 1.21816750e+00) ==> Suspected discontinuity encountered at r=1.55000102e+00 (|T^5| = 1.07745594e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-DbDb.dat") ==> Suspected discontinuity encountered at r=1.51000102e+00 (|T^5| = 2.22247498e+01) ==> Suspected discontinuity encountered at r=1.52000102e+00 (|T^5| = 1.93946248e+01) ==> Suspected discontinuity encountered at r=1.53000102e+00 (|T^5| = 1.71223360e+01) ==> Suspected discontinuity encountered at r=1.54000102e+00 (|T^5| = 1.49715888e+01) ==> Suspected discontinuity encountered at r=1.55000102e+00 (|T^5| = 1.31601304e+01) ==> Suspected discontinuity encountered at r=1.56000102e+00 (|T^5| = 1.16176605e+01) ==> Suspected discontinuity encountered at r=1.57000102e+00 (|T^5| = 1.01805370e+01) ==> Suspected discontinuity encountered at r=1.58000102e+00 (|T^5| = 8.99177492e+00) ==> Suspected discontinuity encountered at r=1.59000102e+00 (|T^5| = 7.92851433e+00) ==> Suspected discontinuity encountered at r=1.60000102e+00 (|T^5| = 6.99486302e+00) ==> Suspected discontinuity encountered at r=1.61000102e+00 (|T^5| = 6.16386571e+00) ==> Suspected discontinuity encountered at r=1.62000102e+00 (|T^5| = 5.48046562e+00) ==> Suspected discontinuity encountered at r=1.63000102e+00 (|T^5| = 4.80502443e+00) ==> Suspected discontinuity encountered at r=1.64000102e+00 (|T^5| = 4.27866076e+00) ==> Suspected discontinuity encountered at r=1.65000102e+00 (|T^5| = 3.80012688e+00) ==> Suspected discontinuity encountered at r=1.66000102e+00 (|T^5| = 3.33880377e+00) ==> Suspected discontinuity encountered at r=1.67000102e+00 (|T^5| = 2.97394516e+00) ==> Suspected discontinuity encountered at r=1.68000102e+00 (|T^5| = 2.66386681e+00) ==> Suspected discontinuity encountered at r=1.69000102e+00 (|T^5| = 2.31032236e+00) ==> Suspected discontinuity encountered at r=1.70000102e+00 (|T^5| = 2.11818683e+00) ==> Suspected discontinuity encountered at r=1.71000102e+00 (|T^5| = 1.86197097e+00) ==> Suspected discontinuity encountered at r=1.72000102e+00 (|T^5| = 1.62158510e+00) ==> Suspected discontinuity encountered at r=1.73000102e+00 (|T^5| = 1.48613364e+00) ==> Suspected discontinuity encountered at r=1.74000102e+00 (|T^5| = 1.31137445e+00) ==> Suspected discontinuity encountered at r=1.75000102e+00 (|T^5| = 1.16760148e+00) ==> Suspected discontinuity encountered at r=1.76000102e+00 (|T^5| = 1.04693386e+00) ----------------------------------------------------------------------------------------------------- DIMER Ds--Ds ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.55999919e+00 -2.82333082e+00 32 64 none Cutoff separation: 9.12279999e+00 -1.13327555e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.13327555e-11 yes 1st-Deriv 1.81424954e-03 ** NO ** 2nd-Deriv -1.39150578e-03 ** NO ** 3rd-Deriv 1.21941380e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.28000,9.12280] at 785 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-DsDs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-DsDs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-DsDs.dat") ==> Suspected discontinuity encountered at r=1.29999960e+00 (|T^5| = 3.82080574e+00) ==> Suspected discontinuity encountered at r=1.30999960e+00 (|T^5| = 3.30450348e+00) ==> Suspected discontinuity encountered at r=1.31999960e+00 (|T^5| = 2.86123911e+00) ==> Suspected discontinuity encountered at r=1.32999960e+00 (|T^5| = 2.48004835e+00) ==> Suspected discontinuity encountered at r=1.33999960e+00 (|T^5| = 2.15193662e+00) ==> Suspected discontinuity encountered at r=1.34999960e+00 (|T^5| = 1.86922959e+00) ==> Suspected discontinuity encountered at r=1.35999960e+00 (|T^5| = 1.62529962e+00) ==> Suspected discontinuity encountered at r=1.36999960e+00 (|T^5| = 1.41469142e+00) ==> Suspected discontinuity encountered at r=1.37999960e+00 (|T^5| = 1.23256829e+00) ==> Suspected discontinuity encountered at r=1.38999960e+00 (|T^5| = 1.07497787e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-DsDs.dat") ==> Suspected discontinuity encountered at r=1.29999960e+00 (|T^5| = 5.56899665e+01) ==> Suspected discontinuity encountered at r=1.30999960e+00 (|T^5| = 4.77725961e+01) ==> Suspected discontinuity encountered at r=1.31999960e+00 (|T^5| = 4.10812865e+01) ==> Suspected discontinuity encountered at r=1.32999960e+00 (|T^5| = 3.52992173e+01) ==> Suspected discontinuity encountered at r=1.33999960e+00 (|T^5| = 3.04478896e+01) ==> Suspected discontinuity encountered at r=1.34999960e+00 (|T^5| = 2.62157425e+01) ==> Suspected discontinuity encountered at r=1.35999960e+00 (|T^5| = 2.26429801e+01) ==> Suspected discontinuity encountered at r=1.36999960e+00 (|T^5| = 1.95846117e+01) ==> Suspected discontinuity encountered at r=1.37999960e+00 (|T^5| = 1.68953832e+01) ==> Suspected discontinuity encountered at r=1.38999960e+00 (|T^5| = 1.46707970e+01) ==> Suspected discontinuity encountered at r=1.39999960e+00 (|T^5| = 1.26997371e+01) ==> Suspected discontinuity encountered at r=1.40999960e+00 (|T^5| = 1.10161880e+01) ==> Suspected discontinuity encountered at r=1.41999960e+00 (|T^5| = 9.57715851e+00) ==> Suspected discontinuity encountered at r=1.42999960e+00 (|T^5| = 8.31901446e+00) ==> Suspected discontinuity encountered at r=1.43999960e+00 (|T^5| = 7.24494076e+00) ==> Suspected discontinuity encountered at r=1.44999960e+00 (|T^5| = 6.30170915e+00) ==> Suspected discontinuity encountered at r=1.45999960e+00 (|T^5| = 5.50662525e+00) ==> Suspected discontinuity encountered at r=1.46999960e+00 (|T^5| = 4.79852385e+00) ==> Suspected discontinuity encountered at r=1.47999960e+00 (|T^5| = 4.18846208e+00) ==> Suspected discontinuity encountered at r=1.48999960e+00 (|T^5| = 3.67536325e+00) ==> Suspected discontinuity encountered at r=1.49999960e+00 (|T^5| = 3.19445280e+00) ==> Suspected discontinuity encountered at r=1.50999960e+00 (|T^5| = 2.82230258e+00) ==> Suspected discontinuity encountered at r=1.51999960e+00 (|T^5| = 2.45317424e+00) ==> Suspected discontinuity encountered at r=1.52999960e+00 (|T^5| = 2.16748783e+00) ==> Suspected discontinuity encountered at r=1.53999960e+00 (|T^5| = 1.89310373e+00) ==> Suspected discontinuity encountered at r=1.54999960e+00 (|T^5| = 1.67152923e+00) ==> Suspected discontinuity encountered at r=1.55999960e+00 (|T^5| = 1.46318085e+00) ==> Suspected discontinuity encountered at r=1.56999960e+00 (|T^5| = 1.29294145e+00) ==> Suspected discontinuity encountered at r=1.57999960e+00 (|T^5| = 1.13686491e+00) ==> Suspected discontinuity encountered at r=1.58999960e+00 (|T^5| = 1.00435921e+00) ==> Suspected discontinuity encountered at r=9.08999960e+00 (|T^5| = 2.64540958e+01) ----------------------------------------------------------------------------------------------------- DIMER Dy--Dy ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.83999879e+00 -6.89381283e-01 35 70 none Cutoff separation: 1.36842000e+01 -9.18853427e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -9.18853427e-13 yes 1st-Deriv 2.95327221e-04 ** NO ** 2nd-Deriv -1.51008090e-04 ** NO ** 3rd-Deriv 8.82216220e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.92000,13.68420] at 1177 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-DyDy.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-DyDy.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-DyDy.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-DyDy.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Er--Er ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.78000319e+00 -7.38044725e-01 35 70 none Cutoff separation: 1.34704000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.21192624e-04 ** NO ** 2nd-Deriv -1.66844141e-04 ** NO ** 3rd-Deriv 9.90045650e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.89000,13.47040] at 1159 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ErEr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ErEr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ErEr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ErEr.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Es--Es ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.30000475e+00 -6.20443161e-01 33 66 none Cutoff separation: 1.17599000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.09283827e-04 ** NO ** 2nd-Deriv -1.84026283e-04 ** NO ** 3rd-Deriv 1.25063253e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.65000,11.75990] at 1011 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-EsEs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-EsEs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-EsEs.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-EsEs.dat") ==> Suspected discontinuity encountered at r=1.67000238e+00 (|T^5| = 1.73029531e+00) ==> Suspected discontinuity encountered at r=1.68000238e+00 (|T^5| = 1.56626795e+00) ==> Suspected discontinuity encountered at r=1.69000238e+00 (|T^5| = 1.35994149e+00) ==> Suspected discontinuity encountered at r=1.70000238e+00 (|T^5| = 1.22860500e+00) ==> Suspected discontinuity encountered at r=1.71000238e+00 (|T^5| = 1.11024344e+00) ----------------------------------------------------------------------------------------------------- DIMER Eu--Eu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.96000121e+00 -4.29498254e-01 34 68 none Cutoff separation: 1.41118000e+01 -1.03741446e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.03741446e-12 yes 1st-Deriv 1.78422567e-04 ** NO ** 2nd-Deriv -8.84674513e-05 ** NO ** 3rd-Deriv 5.01181849e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.98000,14.11180] at 1214 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-EuEu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-EuEu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-EuEu.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-EuEu.dat") ==> Suspected discontinuity encountered at r=1.40800006e+01 (|T^5| = 1.92513202e+00) ----------------------------------------------------------------------------------------------------- DIMER F--F ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.13999491e+00 -1.60435215e+00 26 52 none Cutoff separation: 4.06250000e+00 0.00000000e+00 26 28 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.31502915e-03 ** NO ** 2nd-Deriv -3.98725262e-03 ** NO ** 3rd-Deriv 7.84043804e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [0.57000,4.06250] at 350 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-FF.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-FF.dat") ==> Suspected discontinuity encountered at r=5.89997454e-01 (|T^5| = 1.34036148e+01) ==> Suspected discontinuity encountered at r=5.99997454e-01 (|T^5| = 9.92137507e+00) ==> Suspected discontinuity encountered at r=6.09997454e-01 (|T^5| = 7.38016272e+00) ==> Suspected discontinuity encountered at r=6.19997454e-01 (|T^5| = 5.51612295e+00) ==> Suspected discontinuity encountered at r=6.29997454e-01 (|T^5| = 4.14198949e+00) ==> Suspected discontinuity encountered at r=6.39997454e-01 (|T^5| = 3.12411738e+00) ==> Suspected discontinuity encountered at r=6.49997454e-01 (|T^5| = 2.36661795e+00) ==> Suspected discontinuity encountered at r=6.59997454e-01 (|T^5| = 1.80033503e+00) ==> Suspected discontinuity encountered at r=6.69997454e-01 (|T^5| = 1.37514140e+00) ==> Suspected discontinuity encountered at r=6.79997454e-01 (|T^5| = 1.05452561e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-FF.dat") ==> Suspected discontinuity encountered at r=5.89997454e-01 (|T^5| = 4.06571962e+02) ==> Suspected discontinuity encountered at r=5.99997454e-01 (|T^5| = 2.95965335e+02) ==> Suspected discontinuity encountered at r=6.09997454e-01 (|T^5| = 2.16576161e+02) ==> Suspected discontinuity encountered at r=6.19997454e-01 (|T^5| = 1.59284204e+02) ==> Suspected discontinuity encountered at r=6.29997454e-01 (|T^5| = 1.17721714e+02) ==> Suspected discontinuity encountered at r=6.39997454e-01 (|T^5| = 8.74168500e+01) ==> Suspected discontinuity encountered at r=6.49997454e-01 (|T^5| = 6.52115164e+01) ==> Suspected discontinuity encountered at r=6.59997454e-01 (|T^5| = 4.88633088e+01) ==> Suspected discontinuity encountered at r=6.69997454e-01 (|T^5| = 3.67715943e+01) ==> Suspected discontinuity encountered at r=6.79997454e-01 (|T^5| = 2.77879940e+01) ==> Suspected discontinuity encountered at r=6.89997454e-01 (|T^5| = 2.10845141e+01) ==> Suspected discontinuity encountered at r=6.99997454e-01 (|T^5| = 1.60612919e+01) ==> Suspected discontinuity encountered at r=7.09997454e-01 (|T^5| = 1.22817127e+01) ==> Suspected discontinuity encountered at r=7.19997454e-01 (|T^5| = 9.42652678e+00) ==> Suspected discontinuity encountered at r=7.29997454e-01 (|T^5| = 7.26129199e+00) ==> Suspected discontinuity encountered at r=7.39997454e-01 (|T^5| = 5.61309177e+00) ==> Suspected discontinuity encountered at r=7.49997454e-01 (|T^5| = 4.35386370e+00) ==> Suspected discontinuity encountered at r=7.59997454e-01 (|T^5| = 3.38837864e+00) ==> Suspected discontinuity encountered at r=7.69997454e-01 (|T^5| = 2.64554420e+00) ==> Suspected discontinuity encountered at r=7.79997454e-01 (|T^5| = 2.07208305e+00) ==> Suspected discontinuity encountered at r=7.89997454e-01 (|T^5| = 1.62791806e+00) ==> Suspected discontinuity encountered at r=7.99997454e-01 (|T^5| = 1.28279385e+00) ==> Suspected discontinuity encountered at r=8.09997454e-01 (|T^5| = 1.01378818e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-FF.dat") ==> Suspected discontinuity encountered at r=5.89997454e-01 (|T^5| = 1.30193562e+04) ==> Suspected discontinuity encountered at r=5.99997454e-01 (|T^5| = 9.32038347e+03) ==> Suspected discontinuity encountered at r=6.09997454e-01 (|T^5| = 6.70911409e+03) ==> Suspected discontinuity encountered at r=6.19997454e-01 (|T^5| = 4.85521685e+03) ==> Suspected discontinuity encountered at r=6.29997454e-01 (|T^5| = 3.53171353e+03) ==> Suspected discontinuity encountered at r=6.39997454e-01 (|T^5| = 2.58183745e+03) ==> Suspected discontinuity encountered at r=6.49997454e-01 (|T^5| = 1.89658091e+03) ==> Suspected discontinuity encountered at r=6.59997454e-01 (|T^5| = 1.39973388e+03) ==> Suspected discontinuity encountered at r=6.69997454e-01 (|T^5| = 1.03774778e+03) ==> Suspected discontinuity encountered at r=6.79997454e-01 (|T^5| = 7.72777950e+02) ==> Suspected discontinuity encountered at r=6.89997454e-01 (|T^5| = 5.77924806e+02) ==> Suspected discontinuity encountered at r=6.99997454e-01 (|T^5| = 4.34003807e+02) ==> Suspected discontinuity encountered at r=7.09997454e-01 (|T^5| = 3.27239209e+02) ==> Suspected discontinuity encountered at r=7.19997454e-01 (|T^5| = 2.47711543e+02) ==> Suspected discontinuity encountered at r=7.29997454e-01 (|T^5| = 1.88222997e+02) ==> Suspected discontinuity encountered at r=7.39997454e-01 (|T^5| = 1.43556192e+02) ==> Suspected discontinuity encountered at r=7.49997454e-01 (|T^5| = 1.09880170e+02) ==> Suspected discontinuity encountered at r=7.59997454e-01 (|T^5| = 8.44043941e+01) ==> Suspected discontinuity encountered at r=7.69997454e-01 (|T^5| = 6.50536105e+01) ==> Suspected discontinuity encountered at r=7.79997454e-01 (|T^5| = 5.03082782e+01) ==> Suspected discontinuity encountered at r=7.89997454e-01 (|T^5| = 3.90305067e+01) ==> Suspected discontinuity encountered at r=7.99997454e-01 (|T^5| = 3.03778043e+01) ==> Suspected discontinuity encountered at r=8.09997454e-01 (|T^5| = 2.37150393e+01) ==> Suspected discontinuity encountered at r=8.19997454e-01 (|T^5| = 1.85701611e+01) ==> Suspected discontinuity encountered at r=8.29997454e-01 (|T^5| = 1.45836907e+01) ==> Suspected discontinuity encountered at r=8.39997454e-01 (|T^5| = 1.14859871e+01) ==> Suspected discontinuity encountered at r=8.49997454e-01 (|T^5| = 9.07127639e+00) ==> Suspected discontinuity encountered at r=8.59997454e-01 (|T^5| = 7.18387997e+00) ==> Suspected discontinuity encountered at r=8.69997454e-01 (|T^5| = 5.70440996e+00) ==> Suspected discontinuity encountered at r=8.79997454e-01 (|T^5| = 4.54106871e+00) ==> Suspected discontinuity encountered at r=8.89997454e-01 (|T^5| = 3.62453436e+00) ==> Suspected discontinuity encountered at r=8.99997454e-01 (|T^5| = 2.89989444e+00) ==> Suspected discontinuity encountered at r=9.09997454e-01 (|T^5| = 2.32574243e+00) ==> Suspected discontinuity encountered at r=9.19997454e-01 (|T^5| = 1.86991730e+00) ==> Suspected discontinuity encountered at r=9.29997454e-01 (|T^5| = 1.50663153e+00) ==> Suspected discontinuity encountered at r=9.39997454e-01 (|T^5| = 1.21681583e+00) ==> Suspected discontinuity encountered at r=4.02999745e+00 (|T^5| = 9.96979984e+00) ----------------------------------------------------------------------------------------------------- DIMER Fe--Fe ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.63999707e+00 -1.18326363e+00 32 64 none Cutoff separation: 9.40789001e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 7.37309175e-04 ** NO ** 2nd-Deriv -5.48381514e-04 ** NO ** 3rd-Deriv 4.65715354e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.32000,9.40789] at 809 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-FeFe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-FeFe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-FeFe.dat") ==> Suspected discontinuity encountered at r=1.33999853e+00 (|T^5| = 1.30495937e+00) ==> Suspected discontinuity encountered at r=1.34999853e+00 (|T^5| = 1.13351355e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-FeFe.dat") ==> Suspected discontinuity encountered at r=1.33999853e+00 (|T^5| = 1.84555172e+01) ==> Suspected discontinuity encountered at r=1.34999853e+00 (|T^5| = 1.59052563e+01) ==> Suspected discontinuity encountered at r=1.35999853e+00 (|T^5| = 1.37213504e+01) ==> Suspected discontinuity encountered at r=1.36999853e+00 (|T^5| = 1.18728546e+01) ==> Suspected discontinuity encountered at r=1.37999853e+00 (|T^5| = 1.02607691e+01) ==> Suspected discontinuity encountered at r=1.38999853e+00 (|T^5| = 8.88220978e+00) ==> Suspected discontinuity encountered at r=1.39999853e+00 (|T^5| = 7.70509813e+00) ==> Suspected discontinuity encountered at r=1.40999853e+00 (|T^5| = 6.68288457e+00) ==> Suspected discontinuity encountered at r=1.41999853e+00 (|T^5| = 5.80547994e+00) ==> Suspected discontinuity encountered at r=1.42999853e+00 (|T^5| = 5.04205474e+00) ==> Suspected discontinuity encountered at r=1.43999853e+00 (|T^5| = 4.40013651e+00) ==> Suspected discontinuity encountered at r=1.44999853e+00 (|T^5| = 3.81548843e+00) ==> Suspected discontinuity encountered at r=1.45999853e+00 (|T^5| = 3.34187423e+00) ==> Suspected discontinuity encountered at r=1.46999853e+00 (|T^5| = 2.90870395e+00) ==> Suspected discontinuity encountered at r=1.47999853e+00 (|T^5| = 2.54412521e+00) ==> Suspected discontinuity encountered at r=1.48999853e+00 (|T^5| = 2.21970648e+00) ==> Suspected discontinuity encountered at r=1.49999853e+00 (|T^5| = 1.94935734e+00) ==> Suspected discontinuity encountered at r=1.50999853e+00 (|T^5| = 1.70178686e+00) ==> Suspected discontinuity encountered at r=1.51999853e+00 (|T^5| = 1.49298513e+00) ==> Suspected discontinuity encountered at r=1.52999853e+00 (|T^5| = 1.31105485e+00) ==> Suspected discontinuity encountered at r=1.53999853e+00 (|T^5| = 1.15419884e+00) ==> Suspected discontinuity encountered at r=1.54999853e+00 (|T^5| = 1.00414121e+00) ----------------------------------------------------------------------------------------------------- DIMER Fl--Fl ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.85999963e+00 -7.72334423e-01 34 68 none Cutoff separation: 1.01919000e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 4.44230584e-04 ** NO ** 2nd-Deriv -3.04982211e-04 ** NO ** 3rd-Deriv 2.39174662e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.43000,10.19190] at 877 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-FlFl.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-FlFl.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-FlFl.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-FlFl.dat") ==> Suspected discontinuity encountered at r=1.44999981e+00 (|T^5| = 6.52397812e+00) ==> Suspected discontinuity encountered at r=1.45999981e+00 (|T^5| = 5.68588926e+00) ==> Suspected discontinuity encountered at r=1.46999981e+00 (|T^5| = 4.97593517e+00) ==> Suspected discontinuity encountered at r=1.47999981e+00 (|T^5| = 4.32954714e+00) ==> Suspected discontinuity encountered at r=1.48999981e+00 (|T^5| = 3.79712234e+00) ==> Suspected discontinuity encountered at r=1.49999981e+00 (|T^5| = 3.32047931e+00) ==> Suspected discontinuity encountered at r=1.50999981e+00 (|T^5| = 2.90534263e+00) ==> Suspected discontinuity encountered at r=1.51999981e+00 (|T^5| = 2.54863723e+00) ==> Suspected discontinuity encountered at r=1.52999981e+00 (|T^5| = 2.23722661e+00) ==> Suspected discontinuity encountered at r=1.53999981e+00 (|T^5| = 1.96458937e+00) ==> Suspected discontinuity encountered at r=1.54999981e+00 (|T^5| = 1.72192469e+00) ==> Suspected discontinuity encountered at r=1.55999981e+00 (|T^5| = 1.52397713e+00) ==> Suspected discontinuity encountered at r=1.56999981e+00 (|T^5| = 1.33096427e+00) ==> Suspected discontinuity encountered at r=1.57999981e+00 (|T^5| = 1.18045967e+00) ==> Suspected discontinuity encountered at r=1.58999981e+00 (|T^5| = 1.03741668e+00) ==> Suspected discontinuity encountered at r=1.01599998e+01 (|T^5| = 7.19565203e+00) ----------------------------------------------------------------------------------------------------- DIMER Fm--Fm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.33999807e+00 -6.64240252e-01 33 67 none Cutoff separation: 1.19024000e+01 -1.54097037e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.54097037e-12 yes 1st-Deriv 3.27155370e-04 ** NO ** 2nd-Deriv -1.92324964e-04 ** NO ** 3rd-Deriv 1.29180023e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.67000,11.90240] at 1024 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-FmFm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-FmFm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-FmFm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-FmFm.dat") ==> Suspected discontinuity encountered at r=1.68999903e+00 (|T^5| = 1.69457461e+00) ==> Suspected discontinuity encountered at r=1.69999903e+00 (|T^5| = 1.51684799e+00) ==> Suspected discontinuity encountered at r=1.70999903e+00 (|T^5| = 1.37242365e+00) ==> Suspected discontinuity encountered at r=1.71999903e+00 (|T^5| = 1.15932799e+00) ==> Suspected discontinuity encountered at r=1.72999903e+00 (|T^5| = 1.08729626e+00) ==> Suspected discontinuity encountered at r=1.18699990e+01 (|T^5| = 5.64233845e+00) ----------------------------------------------------------------------------------------------------- DIMER Fr--Fr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 5.19999626e+00 -3.74611703e-01 36 72 none Cutoff separation: 1.85307000e+01 -6.97222499e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -6.97222499e-13 yes 1st-Deriv 1.18508665e-04 ** NO ** 2nd-Deriv -4.47480823e-05 ** NO ** 3rd-Deriv 1.93053123e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [2.60000,18.53070] at 1594 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-FrFr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-FrFr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-FrFr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-FrFr.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ga--Ga ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.43999678e+00 -1.06316100e+00 32 64 none Cutoff separation: 8.69517001e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 7.16772015e-04 ** NO ** 2nd-Deriv -5.76809069e-04 ** NO ** 3rd-Deriv 5.29936553e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.22000,8.69517] at 748 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-GaGa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-GaGa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-GaGa.dat") ==> Suspected discontinuity encountered at r=1.23999839e+00 (|T^5| = 1.97864468e+00) ==> Suspected discontinuity encountered at r=1.24999839e+00 (|T^5| = 1.69942147e+00) ==> Suspected discontinuity encountered at r=1.25999839e+00 (|T^5| = 1.46137108e+00) ==> Suspected discontinuity encountered at r=1.26999839e+00 (|T^5| = 1.25812827e+00) ==> Suspected discontinuity encountered at r=1.27999839e+00 (|T^5| = 1.08446723e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-GaGa.dat") ==> Suspected discontinuity encountered at r=1.23999839e+00 (|T^5| = 3.02042141e+01) ==> Suspected discontinuity encountered at r=1.24999839e+00 (|T^5| = 2.57660883e+01) ==> Suspected discontinuity encountered at r=1.25999839e+00 (|T^5| = 2.19605630e+01) ==> Suspected discontinuity encountered at r=1.26999839e+00 (|T^5| = 1.87641222e+01) ==> Suspected discontinuity encountered at r=1.27999839e+00 (|T^5| = 1.60505660e+01) ==> Suspected discontinuity encountered at r=1.28999839e+00 (|T^5| = 1.37424181e+01) ==> Suspected discontinuity encountered at r=1.29999839e+00 (|T^5| = 1.17788927e+01) ==> Suspected discontinuity encountered at r=1.30999839e+00 (|T^5| = 1.01168356e+01) ==> Suspected discontinuity encountered at r=1.31999839e+00 (|T^5| = 8.68266801e+00) ==> Suspected discontinuity encountered at r=1.32999839e+00 (|T^5| = 7.48205201e+00) ==> Suspected discontinuity encountered at r=1.33999839e+00 (|T^5| = 6.42837519e+00) ==> Suspected discontinuity encountered at r=1.34999839e+00 (|T^5| = 5.56383065e+00) ==> Suspected discontinuity encountered at r=1.35999839e+00 (|T^5| = 4.78002823e+00) ==> Suspected discontinuity encountered at r=1.36999839e+00 (|T^5| = 4.14491589e+00) ==> Suspected discontinuity encountered at r=1.37999839e+00 (|T^5| = 3.58163788e+00) ==> Suspected discontinuity encountered at r=1.38999839e+00 (|T^5| = 3.09763210e+00) ==> Suspected discontinuity encountered at r=1.39999839e+00 (|T^5| = 2.69002760e+00) ==> Suspected discontinuity encountered at r=1.40999839e+00 (|T^5| = 2.33104855e+00) ==> Suspected discontinuity encountered at r=1.41999839e+00 (|T^5| = 2.02627903e+00) ==> Suspected discontinuity encountered at r=1.42999839e+00 (|T^5| = 1.75867076e+00) ==> Suspected discontinuity encountered at r=1.43999839e+00 (|T^5| = 1.53448724e+00) ==> Suspected discontinuity encountered at r=1.44999839e+00 (|T^5| = 1.33385172e+00) ==> Suspected discontinuity encountered at r=1.45999839e+00 (|T^5| = 1.16283083e+00) ==> Suspected discontinuity encountered at r=1.46999839e+00 (|T^5| = 1.01714094e+00) ----------------------------------------------------------------------------------------------------- DIMER Gd--Gd ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.91999666e+00 -2.09751017e+00 34 68 none Cutoff separation: 1.39693000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 8.80215556e-04 ** NO ** 2nd-Deriv -4.40893845e-04 ** NO ** 3rd-Deriv 2.52260401e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.96000,13.96930] at 1201 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-GdGd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-GdGd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-GdGd.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-GdGd.dat") ==> Suspected discontinuity encountered at r=1.97999833e+00 (|T^5| = 1.51744058e+00) ==> Suspected discontinuity encountered at r=1.98999833e+00 (|T^5| = 1.46740888e+00) ==> Suspected discontinuity encountered at r=1.99999833e+00 (|T^5| = 1.19104175e+00) ==> Suspected discontinuity encountered at r=2.00999833e+00 (|T^5| = 1.25475015e+00) ----------------------------------------------------------------------------------------------------- DIMER Ge--Ge ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.40000346e+00 -2.69907224e+00 33 66 none Cutoff separation: 8.55262999e+00 -1.20558676e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.20558676e-11 yes 1st-Deriv 1.85004068e-03 ** NO ** 2nd-Deriv -1.51355338e-03 ** NO ** 3rd-Deriv 1.41479105e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.20000,8.55263] at 736 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-GeGe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-GeGe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-GeGe.dat") ==> Suspected discontinuity encountered at r=1.22000173e+00 (|T^5| = 5.60450311e+00) ==> Suspected discontinuity encountered at r=1.23000173e+00 (|T^5| = 4.80170790e+00) ==> Suspected discontinuity encountered at r=1.24000173e+00 (|T^5| = 4.11899449e+00) ==> Suspected discontinuity encountered at r=1.25000173e+00 (|T^5| = 3.53774309e+00) ==> Suspected discontinuity encountered at r=1.26000173e+00 (|T^5| = 3.04213821e+00) ==> Suspected discontinuity encountered at r=1.27000173e+00 (|T^5| = 2.61907477e+00) ==> Suspected discontinuity encountered at r=1.28000173e+00 (|T^5| = 2.25751546e+00) ==> Suspected discontinuity encountered at r=1.29000173e+00 (|T^5| = 1.94805474e+00) ==> Suspected discontinuity encountered at r=1.30000173e+00 (|T^5| = 1.68297447e+00) ==> Suspected discontinuity encountered at r=1.31000173e+00 (|T^5| = 1.45554183e+00) ==> Suspected discontinuity encountered at r=1.32000173e+00 (|T^5| = 1.26026983e+00) ==> Suspected discontinuity encountered at r=1.33000173e+00 (|T^5| = 1.09232360e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-GeGe.dat") ==> Suspected discontinuity encountered at r=1.22000173e+00 (|T^5| = 8.69880001e+01) ==> Suspected discontinuity encountered at r=1.23000173e+00 (|T^5| = 7.39581637e+01) ==> Suspected discontinuity encountered at r=1.24000173e+00 (|T^5| = 6.28927049e+01) ==> Suspected discontinuity encountered at r=1.25000173e+00 (|T^5| = 5.36223843e+01) ==> Suspected discontinuity encountered at r=1.26000173e+00 (|T^5| = 4.57223380e+01) ==> Suspected discontinuity encountered at r=1.27000173e+00 (|T^5| = 3.90731521e+01) ==> Suspected discontinuity encountered at r=1.28000173e+00 (|T^5| = 3.34006942e+01) ==> Suspected discontinuity encountered at r=1.29000173e+00 (|T^5| = 2.86125614e+01) ==> Suspected discontinuity encountered at r=1.30000173e+00 (|T^5| = 2.45239916e+01) ==> Suspected discontinuity encountered at r=1.31000173e+00 (|T^5| = 2.10547922e+01) ==> Suspected discontinuity encountered at r=1.32000173e+00 (|T^5| = 1.80787700e+01) ==> Suspected discontinuity encountered at r=1.33000173e+00 (|T^5| = 1.55715649e+01) ==> Suspected discontinuity encountered at r=1.34000173e+00 (|T^5| = 1.33961361e+01) ==> Suspected discontinuity encountered at r=1.35000173e+00 (|T^5| = 1.15575258e+01) ==> Suspected discontinuity encountered at r=1.36000173e+00 (|T^5| = 9.97229382e+00) ==> Suspected discontinuity encountered at r=1.37000173e+00 (|T^5| = 8.62097546e+00) ==> Suspected discontinuity encountered at r=1.38000173e+00 (|T^5| = 7.45096461e+00) ==> Suspected discontinuity encountered at r=1.39000173e+00 (|T^5| = 6.45786087e+00) ==> Suspected discontinuity encountered at r=1.40000173e+00 (|T^5| = 5.59139772e+00) ==> Suspected discontinuity encountered at r=1.41000173e+00 (|T^5| = 4.85658735e+00) ==> Suspected discontinuity encountered at r=1.42000173e+00 (|T^5| = 4.21697168e+00) ==> Suspected discontinuity encountered at r=1.43000173e+00 (|T^5| = 3.66190064e+00) ==> Suspected discontinuity encountered at r=1.44000173e+00 (|T^5| = 3.19175589e+00) ==> Suspected discontinuity encountered at r=1.45000173e+00 (|T^5| = 2.77812784e+00) ==> Suspected discontinuity encountered at r=1.46000173e+00 (|T^5| = 2.42315311e+00) ==> Suspected discontinuity encountered at r=1.47000173e+00 (|T^5| = 2.11085200e+00) ==> Suspected discontinuity encountered at r=1.48000173e+00 (|T^5| = 1.85056542e+00) ==> Suspected discontinuity encountered at r=1.49000173e+00 (|T^5| = 1.61107933e+00) ==> Suspected discontinuity encountered at r=1.50000173e+00 (|T^5| = 1.41350531e+00) ==> Suspected discontinuity encountered at r=1.51000173e+00 (|T^5| = 1.23817825e+00) ==> Suspected discontinuity encountered at r=1.52000173e+00 (|T^5| = 1.08367424e+00) ==> Suspected discontinuity encountered at r=8.52000173e+00 (|T^5| = 3.16664896e+01) ----------------------------------------------------------------------------------------------------- DIMER H--H ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 6.19999772e-01 -4.47351815e+00 29 58 none Cutoff separation: 2.20943000e+00 0.00000000e+00 25 27 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.18694147e-02 ** NO ** 2nd-Deriv -3.75885033e-02 ** NO ** 3rd-Deriv 1.35877058e-01 ** NO ** C o n t i n u i t y Checking continuity for r = [0.31000,2.20943] at 190 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-HH.dat") ==> Suspected discontinuity encountered at r=3.29999886e-01 (|T^5| = 1.58083651e+01) ==> Suspected discontinuity encountered at r=3.39999886e-01 (|T^5| = 9.55139922e+00) ==> Suspected discontinuity encountered at r=3.49999886e-01 (|T^5| = 5.85509760e+00) ==> Suspected discontinuity encountered at r=3.59999886e-01 (|T^5| = 3.63853054e+00) ==> Suspected discontinuity encountered at r=3.69999886e-01 (|T^5| = 2.29039060e+00) ==> Suspected discontinuity encountered at r=3.79999886e-01 (|T^5| = 1.45941104e+00) Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-HH.dat") ==> Suspected discontinuity encountered at r=3.29999886e-01 (|T^5| = 8.08835560e+02) ==> Suspected discontinuity encountered at r=3.39999886e-01 (|T^5| = 4.74427137e+02) ==> Suspected discontinuity encountered at r=3.49999886e-01 (|T^5| = 2.82591650e+02) ==> Suspected discontinuity encountered at r=3.59999886e-01 (|T^5| = 1.70783932e+02) ==> Suspected discontinuity encountered at r=3.69999886e-01 (|T^5| = 1.04636019e+02) ==> Suspected discontinuity encountered at r=3.79999886e-01 (|T^5| = 6.49439043e+01) ==> Suspected discontinuity encountered at r=3.89999886e-01 (|T^5| = 4.08056116e+01) ==> Suspected discontinuity encountered at r=3.99999886e-01 (|T^5| = 2.59387640e+01) ==> Suspected discontinuity encountered at r=4.09999886e-01 (|T^5| = 1.66713243e+01) ==> Suspected discontinuity encountered at r=4.19999886e-01 (|T^5| = 1.08278911e+01) ==> Suspected discontinuity encountered at r=4.29999886e-01 (|T^5| = 7.10310664e+00) ==> Suspected discontinuity encountered at r=4.39999886e-01 (|T^5| = 4.70409212e+00) ==> Suspected discontinuity encountered at r=4.49999886e-01 (|T^5| = 3.14363360e+00) ==> Suspected discontinuity encountered at r=4.59999886e-01 (|T^5| = 2.11901600e+00) ==> Suspected discontinuity encountered at r=4.69999886e-01 (|T^5| = 1.44016160e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-HH.dat") ==> Suspected discontinuity encountered at r=3.29999886e-01 (|T^5| = 4.37852683e+04) ==> Suspected discontinuity encountered at r=3.39999886e-01 (|T^5| = 2.49311997e+04) ==> Suspected discontinuity encountered at r=3.49999886e-01 (|T^5| = 1.44286689e+04) ==> Suspected discontinuity encountered at r=3.59999886e-01 (|T^5| = 8.47956935e+03) ==> Suspected discontinuity encountered at r=3.69999886e-01 (|T^5| = 5.05609825e+03) ==> Suspected discontinuity encountered at r=3.79999886e-01 (|T^5| = 3.05640360e+03) ==> Suspected discontinuity encountered at r=3.89999886e-01 (|T^5| = 1.87173835e+03) ==> Suspected discontinuity encountered at r=3.99999886e-01 (|T^5| = 1.16045481e+03) ==> Suspected discontinuity encountered at r=4.09999886e-01 (|T^5| = 7.27931787e+02) ==> Suspected discontinuity encountered at r=4.19999886e-01 (|T^5| = 4.61723898e+02) ==> Suspected discontinuity encountered at r=4.29999886e-01 (|T^5| = 2.95985483e+02) ==> Suspected discontinuity encountered at r=4.39999886e-01 (|T^5| = 1.91662725e+02) ==> Suspected discontinuity encountered at r=4.49999886e-01 (|T^5| = 1.25308670e+02) ==> Suspected discontinuity encountered at r=4.59999886e-01 (|T^5| = 8.26819442e+01) ==> Suspected discontinuity encountered at r=4.69999886e-01 (|T^5| = 5.50361400e+01) ==> Suspected discontinuity encountered at r=4.79999886e-01 (|T^5| = 3.69424155e+01) ==> Suspected discontinuity encountered at r=4.89999886e-01 (|T^5| = 2.49968156e+01) ==> Suspected discontinuity encountered at r=4.99999886e-01 (|T^5| = 1.70442200e+01) ==> Suspected discontinuity encountered at r=5.09999886e-01 (|T^5| = 1.17074330e+01) ==> Suspected discontinuity encountered at r=5.19999886e-01 (|T^5| = 8.09850558e+00) ==> Suspected discontinuity encountered at r=5.29999886e-01 (|T^5| = 5.64001238e+00) ==> Suspected discontinuity encountered at r=5.39999886e-01 (|T^5| = 3.95336361e+00) ==> Suspected discontinuity encountered at r=5.49999886e-01 (|T^5| = 2.78836897e+00) ==> Suspected discontinuity encountered at r=5.59999886e-01 (|T^5| = 1.97843122e+00) ==> Suspected discontinuity encountered at r=5.69999886e-01 (|T^5| = 1.41180302e+00) ==> Suspected discontinuity encountered at r=5.79999886e-01 (|T^5| = 1.01299946e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-HH.dat") ==> Suspected discontinuity encountered at r=3.29999886e-01 (|T^5| = 2.50386599e+06) ==> Suspected discontinuity encountered at r=3.39999886e-01 (|T^5| = 1.38384808e+06) ==> Suspected discontinuity encountered at r=3.49999886e-01 (|T^5| = 7.78072677e+05) ==> Suspected discontinuity encountered at r=3.59999886e-01 (|T^5| = 4.44612260e+05) ==> Suspected discontinuity encountered at r=3.69999886e-01 (|T^5| = 2.57977876e+05) ==> Suspected discontinuity encountered at r=3.79999886e-01 (|T^5| = 1.51867469e+05) ==> Suspected discontinuity encountered at r=3.89999886e-01 (|T^5| = 9.06354005e+04) ==> Suspected discontinuity encountered at r=3.99999886e-01 (|T^5| = 5.47994749e+04) ==> Suspected discontinuity encountered at r=4.09999886e-01 (|T^5| = 3.35442022e+04) ==> Suspected discontinuity encountered at r=4.19999886e-01 (|T^5| = 2.07758420e+04) ==> Suspected discontinuity encountered at r=4.29999886e-01 (|T^5| = 1.30123456e+04) ==> Suspected discontinuity encountered at r=4.39999886e-01 (|T^5| = 8.23722527e+03) ==> Suspected discontinuity encountered at r=4.49999886e-01 (|T^5| = 5.26771396e+03) ==> Suspected discontinuity encountered at r=4.59999886e-01 (|T^5| = 3.40157708e+03) ==> Suspected discontinuity encountered at r=4.69999886e-01 (|T^5| = 2.21702042e+03) ==> Suspected discontinuity encountered at r=4.79999886e-01 (|T^5| = 1.45785603e+03) ==> Suspected discontinuity encountered at r=4.89999886e-01 (|T^5| = 9.66833453e+02) ==> Suspected discontinuity encountered at r=4.99999886e-01 (|T^5| = 6.46435002e+02) ==> Suspected discontinuity encountered at r=5.09999886e-01 (|T^5| = 4.35601440e+02) ==> Suspected discontinuity encountered at r=5.19999886e-01 (|T^5| = 2.95736934e+02) ==> Suspected discontinuity encountered at r=5.29999886e-01 (|T^5| = 2.02229326e+02) ==> Suspected discontinuity encountered at r=5.39999886e-01 (|T^5| = 1.39245156e+02) ==> Suspected discontinuity encountered at r=5.49999886e-01 (|T^5| = 9.65153537e+01) ==> Suspected discontinuity encountered at r=5.59999886e-01 (|T^5| = 6.73256957e+01) ==> Suspected discontinuity encountered at r=5.69999886e-01 (|T^5| = 4.72526594e+01) ==> Suspected discontinuity encountered at r=5.79999886e-01 (|T^5| = 3.33604391e+01) ==> Suspected discontinuity encountered at r=5.89999886e-01 (|T^5| = 2.36864082e+01) ==> Suspected discontinuity encountered at r=5.99999886e-01 (|T^5| = 1.69096825e+01) ==> Suspected discontinuity encountered at r=6.09999886e-01 (|T^5| = 1.21353261e+01) ==> Suspected discontinuity encountered at r=6.19999886e-01 (|T^5| = 8.75307098e+00) ==> Suspected discontinuity encountered at r=6.29999886e-01 (|T^5| = 6.34425306e+00) ==> Suspected discontinuity encountered at r=6.39999886e-01 (|T^5| = 4.61987624e+00) ==> Suspected discontinuity encountered at r=6.49999886e-01 (|T^5| = 3.37936394e+00) ==> Suspected discontinuity encountered at r=6.59999886e-01 (|T^5| = 2.48264567e+00) ==> Suspected discontinuity encountered at r=6.69999886e-01 (|T^5| = 1.83148946e+00) ==> Suspected discontinuity encountered at r=6.79999886e-01 (|T^5| = 1.35650854e+00) ==> Suspected discontinuity encountered at r=6.89999886e-01 (|T^5| = 1.00857995e+00) ----------------------------------------------------------------------------------------------------- DIMER He--He ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 5.59999681e-01 -9.41180200e-04 30 60 none Cutoff separation: 1.99561001e+00 0.00000000e+00 26 28 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.76479064e-06 ** NO ** 2nd-Deriv -9.69466426e-06 ** NO ** 3rd-Deriv 3.87766152e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [0.28000,1.99561] at 172 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-HeHe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-HeHe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-HeHe.dat") ==> Suspected discontinuity encountered at r=2.99999840e-01 (|T^5| = 1.63851118e+01) ==> Suspected discontinuity encountered at r=3.09999840e-01 (|T^5| = 8.82646456e+00) ==> Suspected discontinuity encountered at r=3.19999840e-01 (|T^5| = 4.84884235e+00) ==> Suspected discontinuity encountered at r=3.29999840e-01 (|T^5| = 2.71313096e+00) ==> Suspected discontinuity encountered at r=3.39999840e-01 (|T^5| = 1.54454388e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-HeHe.dat") ==> Suspected discontinuity encountered at r=2.99999840e-01 (|T^5| = 1.03084317e+03) ==> Suspected discontinuity encountered at r=3.09999840e-01 (|T^5| = 5.37399987e+02) ==> Suspected discontinuity encountered at r=3.19999840e-01 (|T^5| = 2.86012297e+02) ==> Suspected discontinuity encountered at r=3.29999840e-01 (|T^5| = 1.55200382e+02) ==> Suspected discontinuity encountered at r=3.39999840e-01 (|T^5| = 8.57653051e+01) ==> Suspected discontinuity encountered at r=3.49999840e-01 (|T^5| = 4.82142795e+01) ==> Suspected discontinuity encountered at r=3.59999840e-01 (|T^5| = 2.75460214e+01) ==> Suspected discontinuity encountered at r=3.69999840e-01 (|T^5| = 1.59797578e+01) ==> Suspected discontinuity encountered at r=3.79999840e-01 (|T^5| = 9.40480455e+00) ==> Suspected discontinuity encountered at r=3.89999840e-01 (|T^5| = 5.61132987e+00) ==> Suspected discontinuity encountered at r=3.99999840e-01 (|T^5| = 3.39165015e+00) ==> Suspected discontinuity encountered at r=4.09999840e-01 (|T^5| = 2.07539720e+00) ==> Suspected discontinuity encountered at r=4.19999840e-01 (|T^5| = 1.28490682e+00) ----------------------------------------------------------------------------------------------------- DIMER Hf--Hf ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.50000503e+00 -3.35757871e+00 33 66 none Cutoff separation: 1.24726000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.57809255e-03 ** NO ** 2nd-Deriv -8.85323618e-04 ** NO ** 3rd-Deriv 5.67268403e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.75000,12.47260] at 1073 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-HfHf.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-HfHf.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-HfHf.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-HfHf.dat") ==> Suspected discontinuity encountered at r=1.77000252e+00 (|T^5| = 5.97117554e+00) ==> Suspected discontinuity encountered at r=1.78000252e+00 (|T^5| = 5.40045049e+00) ==> Suspected discontinuity encountered at r=1.79000252e+00 (|T^5| = 4.76000905e+00) ==> Suspected discontinuity encountered at r=1.80000252e+00 (|T^5| = 4.32300172e+00) ==> Suspected discontinuity encountered at r=1.81000252e+00 (|T^5| = 3.80712733e+00) ==> Suspected discontinuity encountered at r=1.82000252e+00 (|T^5| = 3.45535173e+00) ==> Suspected discontinuity encountered at r=1.83000252e+00 (|T^5| = 3.10470005e+00) ==> Suspected discontinuity encountered at r=1.84000252e+00 (|T^5| = 2.71802460e+00) ==> Suspected discontinuity encountered at r=1.85000252e+00 (|T^5| = 2.53518230e+00) ==> Suspected discontinuity encountered at r=1.86000252e+00 (|T^5| = 2.19145796e+00) ==> Suspected discontinuity encountered at r=1.87000252e+00 (|T^5| = 2.02383278e+00) ==> Suspected discontinuity encountered at r=1.88000252e+00 (|T^5| = 1.79413481e+00) ==> Suspected discontinuity encountered at r=1.89000252e+00 (|T^5| = 1.62205314e+00) ==> Suspected discontinuity encountered at r=1.90000252e+00 (|T^5| = 1.45567996e+00) ==> Suspected discontinuity encountered at r=1.91000252e+00 (|T^5| = 1.31863785e+00) ==> Suspected discontinuity encountered at r=1.92000252e+00 (|T^5| = 1.17006390e+00) ==> Suspected discontinuity encountered at r=1.93000252e+00 (|T^5| = 1.08718856e+00) ==> Suspected discontinuity encountered at r=1.24400025e+01 (|T^5| = 2.80038769e+01) ----------------------------------------------------------------------------------------------------- DIMER Hg--Hg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.63999707e+00 -4.53696615e-02 32 64 none Cutoff separation: 9.40788999e+00 -1.69330133e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.69330133e-13 yes 1st-Deriv 2.82705295e-05 ** NO ** 2nd-Deriv -2.10260582e-05 ** NO ** 3rd-Deriv 1.78673394e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.32000,9.40789] at 809 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-HgHg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-HgHg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-HgHg.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-HgHg.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ho--Ho ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.83999879e+00 -6.89381283e-01 35 70 none Cutoff separation: 1.36842000e+01 -9.18853427e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -9.18853427e-13 yes 1st-Deriv 2.95327221e-04 ** NO ** 2nd-Deriv -1.51008090e-04 ** NO ** 3rd-Deriv 8.82216220e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.92000,13.68420] at 1177 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-HoHo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-HoHo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-HoHo.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-HoHo.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Hs--Hs ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.68000162e+00 -3.83253153e+00 32 64 none Cutoff separation: 9.55043000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.35249565e-03 ** NO ** 2nd-Deriv -1.72358475e-03 ** NO ** 3rd-Deriv 1.44241750e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.34000,9.55043] at 822 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-HsHs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-HsHs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-HsHs.dat") ==> Suspected discontinuity encountered at r=1.36000081e+00 (|T^5| = 3.82403050e+00) ==> Suspected discontinuity encountered at r=1.37000081e+00 (|T^5| = 3.32842501e+00) ==> Suspected discontinuity encountered at r=1.38000081e+00 (|T^5| = 2.90003391e+00) ==> Suspected discontinuity encountered at r=1.39000081e+00 (|T^5| = 2.52926717e+00) ==> Suspected discontinuity encountered at r=1.40000081e+00 (|T^5| = 2.20807518e+00) ==> Suspected discontinuity encountered at r=1.41000081e+00 (|T^5| = 1.92947300e+00) ==> Suspected discontinuity encountered at r=1.42000081e+00 (|T^5| = 1.68770718e+00) ==> Suspected discontinuity encountered at r=1.43000081e+00 (|T^5| = 1.47751992e+00) ==> Suspected discontinuity encountered at r=1.44000081e+00 (|T^5| = 1.29481001e+00) ==> Suspected discontinuity encountered at r=1.45000081e+00 (|T^5| = 1.13560509e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-HsHs.dat") ==> Suspected discontinuity encountered at r=1.36000081e+00 (|T^5| = 5.32776971e+01) ==> Suspected discontinuity encountered at r=1.37000081e+00 (|T^5| = 4.60125641e+01) ==> Suspected discontinuity encountered at r=1.38000081e+00 (|T^5| = 3.97968417e+01) ==> Suspected discontinuity encountered at r=1.39000081e+00 (|T^5| = 3.45264280e+01) ==> Suspected discontinuity encountered at r=1.40000081e+00 (|T^5| = 2.98291114e+01) ==> Suspected discontinuity encountered at r=1.41000081e+00 (|T^5| = 2.59582818e+01) ==> Suspected discontinuity encountered at r=1.42000081e+00 (|T^5| = 2.25125150e+01) ==> Suspected discontinuity encountered at r=1.43000081e+00 (|T^5| = 1.95873826e+01) ==> Suspected discontinuity encountered at r=1.44000081e+00 (|T^5| = 1.70085844e+01) ==> Suspected discontinuity encountered at r=1.45000081e+00 (|T^5| = 1.48864023e+01) ==> Suspected discontinuity encountered at r=1.46000081e+00 (|T^5| = 1.29108252e+01) ==> Suspected discontinuity encountered at r=1.47000081e+00 (|T^5| = 1.12907230e+01) ==> Suspected discontinuity encountered at r=1.48000081e+00 (|T^5| = 9.88824069e+00) ==> Suspected discontinuity encountered at r=1.49000081e+00 (|T^5| = 8.60409198e+00) ==> Suspected discontinuity encountered at r=1.50000081e+00 (|T^5| = 7.55277785e+00) ==> Suspected discontinuity encountered at r=1.51000081e+00 (|T^5| = 6.61837946e+00) ==> Suspected discontinuity encountered at r=1.52000081e+00 (|T^5| = 5.78783549e+00) ==> Suspected discontinuity encountered at r=1.53000081e+00 (|T^5| = 5.08494867e+00) ==> Suspected discontinuity encountered at r=1.54000081e+00 (|T^5| = 4.46895761e+00) ==> Suspected discontinuity encountered at r=1.55000081e+00 (|T^5| = 3.91777583e+00) ==> Suspected discontinuity encountered at r=1.56000081e+00 (|T^5| = 3.45523841e+00) ==> Suspected discontinuity encountered at r=1.57000081e+00 (|T^5| = 3.04230715e+00) ==> Suspected discontinuity encountered at r=1.58000081e+00 (|T^5| = 2.66831002e+00) ==> Suspected discontinuity encountered at r=1.59000081e+00 (|T^5| = 2.36589105e+00) ==> Suspected discontinuity encountered at r=1.60000081e+00 (|T^5| = 2.08144960e+00) ==> Suspected discontinuity encountered at r=1.61000081e+00 (|T^5| = 1.83876063e+00) ==> Suspected discontinuity encountered at r=1.62000081e+00 (|T^5| = 1.62646054e+00) ==> Suspected discontinuity encountered at r=1.63000081e+00 (|T^5| = 1.43530095e+00) ==> Suspected discontinuity encountered at r=1.64000081e+00 (|T^5| = 1.27525941e+00) ==> Suspected discontinuity encountered at r=1.65000081e+00 (|T^5| = 1.12491555e+00) ==> Suspected discontinuity encountered at r=9.52000081e+00 (|T^5| = 9.20936795e+00) ----------------------------------------------------------------------------------------------------- DIMER I--I ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.78000175e+00 -1.53787706e+00 34 68 none Cutoff separation: 9.90679000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 9.10027869e-04 ** NO ** 2nd-Deriv -6.42744538e-04 ** NO ** 3rd-Deriv 5.18663914e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.39000,9.90679] at 852 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-II.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-II.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-II.dat") ==> Suspected discontinuity encountered at r=1.41000088e+00 (|T^5| = 1.20197880e+00) ==> Suspected discontinuity encountered at r=1.42000088e+00 (|T^5| = 1.05131661e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-II.dat") ==> Suspected discontinuity encountered at r=1.41000088e+00 (|T^5| = 1.61565344e+01) ==> Suspected discontinuity encountered at r=1.42000088e+00 (|T^5| = 1.40076770e+01) ==> Suspected discontinuity encountered at r=1.43000088e+00 (|T^5| = 1.22190730e+01) ==> Suspected discontinuity encountered at r=1.44000088e+00 (|T^5| = 1.06040616e+01) ==> Suspected discontinuity encountered at r=1.45000088e+00 (|T^5| = 9.24316873e+00) ==> Suspected discontinuity encountered at r=1.46000088e+00 (|T^5| = 8.05789463e+00) ==> Suspected discontinuity encountered at r=1.47000088e+00 (|T^5| = 7.04938654e+00) ==> Suspected discontinuity encountered at r=1.48000088e+00 (|T^5| = 6.13041793e+00) ==> Suspected discontinuity encountered at r=1.49000088e+00 (|T^5| = 5.38067739e+00) ==> Suspected discontinuity encountered at r=1.50000088e+00 (|T^5| = 4.69458153e+00) ==> Suspected discontinuity encountered at r=1.51000088e+00 (|T^5| = 4.12816656e+00) ==> Suspected discontinuity encountered at r=1.52000088e+00 (|T^5| = 3.60185608e+00) ==> Suspected discontinuity encountered at r=1.53000088e+00 (|T^5| = 3.17279420e+00) ==> Suspected discontinuity encountered at r=1.54000088e+00 (|T^5| = 2.77654288e+00) ==> Suspected discontinuity encountered at r=1.55000088e+00 (|T^5| = 2.44725767e+00) ==> Suspected discontinuity encountered at r=1.56000088e+00 (|T^5| = 2.15236278e+00) ==> Suspected discontinuity encountered at r=1.57000088e+00 (|T^5| = 1.88772030e+00) ==> Suspected discontinuity encountered at r=1.58000088e+00 (|T^5| = 1.67173914e+00) ==> Suspected discontinuity encountered at r=1.59000088e+00 (|T^5| = 1.46857410e+00) ==> Suspected discontinuity encountered at r=1.60000088e+00 (|T^5| = 1.29796983e+00) ==> Suspected discontinuity encountered at r=1.61000088e+00 (|T^5| = 1.14596989e+00) ==> Suspected discontinuity encountered at r=1.62000088e+00 (|T^5| = 1.01265697e+00) ----------------------------------------------------------------------------------------------------- DIMER In--In ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.83999735e+00 -8.10521895e-01 34 68 none Cutoff separation: 1.01206000e+01 -4.36120888e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -4.36120888e-12 yes 1st-Deriv 4.69485190e-04 ** NO ** 2nd-Deriv -3.24587496e-04 ** NO ** 3rd-Deriv 2.56401029e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.42000,10.12060] at 871 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-InIn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-InIn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-InIn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-InIn.dat") ==> Suspected discontinuity encountered at r=1.43999868e+00 (|T^5| = 7.23324410e+00) ==> Suspected discontinuity encountered at r=1.44999868e+00 (|T^5| = 6.29427413e+00) ==> Suspected discontinuity encountered at r=1.45999868e+00 (|T^5| = 5.49491240e+00) ==> Suspected discontinuity encountered at r=1.46999868e+00 (|T^5| = 4.78720073e+00) ==> Suspected discontinuity encountered at r=1.47999868e+00 (|T^5| = 4.18289477e+00) ==> Suspected discontinuity encountered at r=1.48999868e+00 (|T^5| = 3.66443334e+00) ==> Suspected discontinuity encountered at r=1.49999868e+00 (|T^5| = 3.19779735e+00) ==> Suspected discontinuity encountered at r=1.50999868e+00 (|T^5| = 2.80729606e+00) ==> Suspected discontinuity encountered at r=1.51999868e+00 (|T^5| = 2.45657198e+00) ==> Suspected discontinuity encountered at r=1.52999868e+00 (|T^5| = 2.15863612e+00) ==> Suspected discontinuity encountered at r=1.53999868e+00 (|T^5| = 1.89570871e+00) ==> Suspected discontinuity encountered at r=1.54999868e+00 (|T^5| = 1.65882354e+00) ==> Suspected discontinuity encountered at r=1.55999868e+00 (|T^5| = 1.47327231e+00) ==> Suspected discontinuity encountered at r=1.56999868e+00 (|T^5| = 1.28146914e+00) ==> Suspected discontinuity encountered at r=1.57999868e+00 (|T^5| = 1.14059977e+00) ==> Suspected discontinuity encountered at r=1.00899987e+01 (|T^5| = 2.41548546e+00) ----------------------------------------------------------------------------------------------------- DIMER Ir--Ir ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.81999508e+00 -3.69925476e+00 34 68 none Cutoff separation: 1.00493000e+01 -1.77495128e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.77495128e-12 yes 1st-Deriv 2.15797804e-03 ** NO ** 2nd-Deriv -1.50254455e-03 ** NO ** 3rd-Deriv 1.19532440e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.41000,10.04930] at 864 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-IrIr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-IrIr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-IrIr.dat") ==> Suspected discontinuity encountered at r=1.42999754e+00 (|T^5| = 2.62834571e+00) ==> Suspected discontinuity encountered at r=1.43999754e+00 (|T^5| = 2.30326502e+00) ==> Suspected discontinuity encountered at r=1.44999754e+00 (|T^5| = 2.02016903e+00) ==> Suspected discontinuity encountered at r=1.45999754e+00 (|T^5| = 1.77355529e+00) ==> Suspected discontinuity encountered at r=1.46999754e+00 (|T^5| = 1.55830215e+00) ==> Suspected discontinuity encountered at r=1.47999754e+00 (|T^5| = 1.37050483e+00) ==> Suspected discontinuity encountered at r=1.48999754e+00 (|T^5| = 1.20625858e+00) ==> Suspected discontinuity encountered at r=1.49999754e+00 (|T^5| = 1.06268878e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-IrIr.dat") ==> Suspected discontinuity encountered at r=1.42999754e+00 (|T^5| = 3.49197245e+01) ==> Suspected discontinuity encountered at r=1.43999754e+00 (|T^5| = 3.02307716e+01) ==> Suspected discontinuity encountered at r=1.44999754e+00 (|T^5| = 2.64275176e+01) ==> Suspected discontinuity encountered at r=1.45999754e+00 (|T^5| = 2.30283709e+01) ==> Suspected discontinuity encountered at r=1.46999754e+00 (|T^5| = 2.00718886e+01) ==> Suspected discontinuity encountered at r=1.47999754e+00 (|T^5| = 1.75395855e+01) ==> Suspected discontinuity encountered at r=1.48999754e+00 (|T^5| = 1.53760384e+01) ==> Suspected discontinuity encountered at r=1.49999754e+00 (|T^5| = 1.33927869e+01) ==> Suspected discontinuity encountered at r=1.50999754e+00 (|T^5| = 1.17644829e+01) ==> Suspected discontinuity encountered at r=1.51999754e+00 (|T^5| = 1.03315643e+01) ==> Suspected discontinuity encountered at r=1.52999754e+00 (|T^5| = 9.01779577e+00) ==> Suspected discontinuity encountered at r=1.53999754e+00 (|T^5| = 7.95351285e+00) ==> Suspected discontinuity encountered at r=1.54999754e+00 (|T^5| = 6.98462584e+00) ==> Suspected discontinuity encountered at r=1.55999754e+00 (|T^5| = 6.13352193e+00) ==> Suspected discontinuity encountered at r=1.56999754e+00 (|T^5| = 5.40261586e+00) ==> Suspected discontinuity encountered at r=1.57999754e+00 (|T^5| = 4.77168074e+00) ==> Suspected discontinuity encountered at r=1.58999754e+00 (|T^5| = 4.19131396e+00) ==> Suspected discontinuity encountered at r=1.59999754e+00 (|T^5| = 3.70915798e+00) ==> Suspected discontinuity encountered at r=1.60999754e+00 (|T^5| = 3.26957674e+00) ==> Suspected discontinuity encountered at r=1.61999754e+00 (|T^5| = 2.89233799e+00) ==> Suspected discontinuity encountered at r=1.62999754e+00 (|T^5| = 2.55408195e+00) ==> Suspected discontinuity encountered at r=1.63999754e+00 (|T^5| = 2.27447922e+00) ==> Suspected discontinuity encountered at r=1.64999754e+00 (|T^5| = 1.99456655e+00) ==> Suspected discontinuity encountered at r=1.65999754e+00 (|T^5| = 1.77888491e+00) ==> Suspected discontinuity encountered at r=1.66999754e+00 (|T^5| = 1.58234305e+00) ==> Suspected discontinuity encountered at r=1.67999754e+00 (|T^5| = 1.39512360e+00) ==> Suspected discontinuity encountered at r=1.68999754e+00 (|T^5| = 1.24213767e+00) ==> Suspected discontinuity encountered at r=1.69999754e+00 (|T^5| = 1.10302295e+00) ==> Suspected discontinuity encountered at r=1.70999754e+00 (|T^5| = 1.00138637e+00) ----------------------------------------------------------------------------------------------------- DIMER K--K ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.06000135e+00 -5.51260265e-01 34 69 none Cutoff separation: 1.44682000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.23360068e-04 ** NO ** 2nd-Deriv -1.08021524e-04 ** NO ** 3rd-Deriv 5.96747194e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [2.03000,14.46820] at 1244 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-KK.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-KK.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-KK.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-KK.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Kr--Kr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.32000558e+00 -1.73106824e-02 32 64 none Cutoff separation: 8.26754000e+00 -5.93635282e-14 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -5.93635282e-14 yes 1st-Deriv 1.22746070e-05 ** NO ** 2nd-Deriv -1.03883707e-05 ** NO ** 3rd-Deriv 1.00453572e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.16000,8.26754] at 711 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-KrKr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-KrKr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-KrKr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-KrKr.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER La--La ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.13999922e+00 -2.49716959e+00 34 68 none Cutoff separation: 1.47533000e+01 -5.30363167e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -5.30363167e-12 yes 1st-Deriv 9.92244577e-04 ** NO ** 2nd-Deriv -4.70593268e-04 ** NO ** 3rd-Deriv 2.55006217e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [2.07000,14.75330] at 1269 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-LaLa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-LaLa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-LaLa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-LaLa.dat") ==> Suspected discontinuity encountered at r=2.08999961e+00 (|T^5| = 1.26832606e+00) ==> Suspected discontinuity encountered at r=2.09999961e+00 (|T^5| = 1.10288275e+00) ==> Suspected discontinuity encountered at r=1.47199996e+01 (|T^5| = 1.05325949e+01) ----------------------------------------------------------------------------------------------------- DIMER Li--Li ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.55999919e+00 -1.04866516e+00 32 64 none Cutoff separation: 9.12279999e+00 -4.20930673e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -4.20930673e-12 yes 1st-Deriv 6.73863746e-04 ** NO ** 2nd-Deriv -5.16844724e-04 ** NO ** 3rd-Deriv 4.52924882e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.28000,9.12280] at 785 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-LiLi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-LiLi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-LiLi.dat") ==> Suspected discontinuity encountered at r=1.29999960e+00 (|T^5| = 1.41915522e+00) ==> Suspected discontinuity encountered at r=1.30999960e+00 (|T^5| = 1.22738569e+00) ==> Suspected discontinuity encountered at r=1.31999960e+00 (|T^5| = 1.06274653e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-LiLi.dat") ==> Suspected discontinuity encountered at r=1.29999960e+00 (|T^5| = 2.06836677e+01) ==> Suspected discontinuity encountered at r=1.30999960e+00 (|T^5| = 1.77438619e+01) ==> Suspected discontinuity encountered at r=1.31999960e+00 (|T^5| = 1.52603763e+01) ==> Suspected discontinuity encountered at r=1.32999960e+00 (|T^5| = 1.31090116e+01) ==> Suspected discontinuity encountered at r=1.33999960e+00 (|T^5| = 1.13109059e+01) ==> Suspected discontinuity encountered at r=1.34999960e+00 (|T^5| = 9.73610313e+00) ==> Suspected discontinuity encountered at r=1.35999960e+00 (|T^5| = 8.41113521e+00) ==> Suspected discontinuity encountered at r=1.36999960e+00 (|T^5| = 7.27411881e+00) ==> Suspected discontinuity encountered at r=1.37999960e+00 (|T^5| = 6.27435719e+00) ==> Suspected discontinuity encountered at r=1.38999960e+00 (|T^5| = 5.45078797e+00) ==> Suspected discontinuity encountered at r=1.39999960e+00 (|T^5| = 4.71593598e+00) ==> Suspected discontinuity encountered at r=1.40999960e+00 (|T^5| = 4.09213751e+00) ==> Suspected discontinuity encountered at r=1.41999960e+00 (|T^5| = 3.55681572e+00) ==> Suspected discontinuity encountered at r=1.42999960e+00 (|T^5| = 3.09073542e+00) ==> Suspected discontinuity encountered at r=1.43999960e+00 (|T^5| = 2.69020107e+00) ==> Suspected discontinuity encountered at r=1.44999960e+00 (|T^5| = 2.34086940e+00) ==> Suspected discontinuity encountered at r=1.45999960e+00 (|T^5| = 2.04531646e+00) ==> Suspected discontinuity encountered at r=1.46999960e+00 (|T^5| = 1.78266603e+00) ==> Suspected discontinuity encountered at r=1.47999960e+00 (|T^5| = 1.55494252e+00) ==> Suspected discontinuity encountered at r=1.48999960e+00 (|T^5| = 1.36594439e+00) ==> Suspected discontinuity encountered at r=1.49999960e+00 (|T^5| = 1.18600847e+00) ==> Suspected discontinuity encountered at r=1.50999960e+00 (|T^5| = 1.04841425e+00) ==> Suspected discontinuity encountered at r=9.08999960e+00 (|T^5| = 9.82580167e+00) ----------------------------------------------------------------------------------------------------- DIMER Lr--Lr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.21999565e+00 -1.28857573e+00 34 68 none Cutoff separation: 1.14748000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 6.58292731e-04 ** NO ** 2nd-Deriv -4.01416614e-04 ** NO ** 3rd-Deriv 2.79597621e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.61000,11.47480] at 987 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-LrLr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-LrLr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-LrLr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-LrLr.dat") ==> Suspected discontinuity encountered at r=1.62999783e+00 (|T^5| = 4.39697353e+00) ==> Suspected discontinuity encountered at r=1.63999783e+00 (|T^5| = 3.86880574e+00) ==> Suspected discontinuity encountered at r=1.64999783e+00 (|T^5| = 3.43751648e+00) ==> Suspected discontinuity encountered at r=1.65999783e+00 (|T^5| = 3.03438756e+00) ==> Suspected discontinuity encountered at r=1.66999783e+00 (|T^5| = 2.71025794e+00) ==> Suspected discontinuity encountered at r=1.67999783e+00 (|T^5| = 2.39758445e+00) ==> Suspected discontinuity encountered at r=1.68999783e+00 (|T^5| = 2.11806504e+00) ==> Suspected discontinuity encountered at r=1.69999783e+00 (|T^5| = 1.88935198e+00) ==> Suspected discontinuity encountered at r=1.70999783e+00 (|T^5| = 1.72761705e+00) ==> Suspected discontinuity encountered at r=1.71999783e+00 (|T^5| = 1.44188013e+00) ==> Suspected discontinuity encountered at r=1.72999783e+00 (|T^5| = 1.36374227e+00) ==> Suspected discontinuity encountered at r=1.73999783e+00 (|T^5| = 1.18278580e+00) ==> Suspected discontinuity encountered at r=1.74999783e+00 (|T^5| = 1.06413519e+00) ----------------------------------------------------------------------------------------------------- DIMER Lu--Lu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.73999864e+00 -1.43175076e+00 35 70 none Cutoff separation: 1.33278000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 6.29767287e-04 ** NO ** 2nd-Deriv -3.30630523e-04 ** NO ** 3rd-Deriv 1.98269116e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.87000,13.32780] at 1146 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-LuLu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-LuLu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-LuLu.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-LuLu.dat") ==> Suspected discontinuity encountered at r=1.88999932e+00 (|T^5| = 1.55305747e+00) ==> Suspected discontinuity encountered at r=1.89999932e+00 (|T^5| = 1.37401957e+00) ==> Suspected discontinuity encountered at r=1.90999932e+00 (|T^5| = 1.23158182e+00) ==> Suspected discontinuity encountered at r=1.91999932e+00 (|T^5| = 1.13149662e+00) ----------------------------------------------------------------------------------------------------- DIMER Lv--Lv ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.50000504e+00 -1.70790790e+00 33 66 none Cutoff separation: 1.24726000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 8.02732189e-04 ** NO ** 2nd-Deriv -4.50343978e-04 ** NO ** 3rd-Deriv 2.88547005e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.75000,12.47260] at 1073 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-LvLv.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-LvLv.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-LvLv.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-LvLv.dat") ==> Suspected discontinuity encountered at r=1.77000252e+00 (|T^5| = 3.03179308e+00) ==> Suspected discontinuity encountered at r=1.78000252e+00 (|T^5| = 2.73756163e+00) ==> Suspected discontinuity encountered at r=1.79000252e+00 (|T^5| = 2.43355758e+00) ==> Suspected discontinuity encountered at r=1.80000252e+00 (|T^5| = 2.18218500e+00) ==> Suspected discontinuity encountered at r=1.81000252e+00 (|T^5| = 1.95000961e+00) ==> Suspected discontinuity encountered at r=1.82000252e+00 (|T^5| = 1.75896839e+00) ==> Suspected discontinuity encountered at r=1.83000252e+00 (|T^5| = 1.56903165e+00) ==> Suspected discontinuity encountered at r=1.84000252e+00 (|T^5| = 1.38793452e+00) ==> Suspected discontinuity encountered at r=1.85000252e+00 (|T^5| = 1.29583918e+00) ==> Suspected discontinuity encountered at r=1.86000252e+00 (|T^5| = 1.10394541e+00) ==> Suspected discontinuity encountered at r=1.87000252e+00 (|T^5| = 1.03172133e+00) ==> Suspected discontinuity encountered at r=1.24400025e+01 (|T^5| = 1.42447852e+01) ----------------------------------------------------------------------------------------------------- DIMER Mc--Mc ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.23999793e+00 -1.87005540e+00 33 66 none Cutoff separation: 1.15460000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 9.49500399e-04 ** NO ** 2nd-Deriv -5.75440011e-04 ** NO ** 3rd-Deriv 3.98273905e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.62000,11.54600] at 993 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-McMc.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-McMc.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-McMc.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-McMc.dat") ==> Suspected discontinuity encountered at r=1.63999896e+00 (|T^5| = 6.09899631e+00) ==> Suspected discontinuity encountered at r=1.64999896e+00 (|T^5| = 5.32400050e+00) ==> Suspected discontinuity encountered at r=1.65999896e+00 (|T^5| = 4.79352206e+00) ==> Suspected discontinuity encountered at r=1.66999896e+00 (|T^5| = 4.19324760e+00) ==> Suspected discontinuity encountered at r=1.67999896e+00 (|T^5| = 3.77101359e+00) ==> Suspected discontinuity encountered at r=1.68999896e+00 (|T^5| = 3.29873804e+00) ==> Suspected discontinuity encountered at r=1.69999896e+00 (|T^5| = 2.98239219e+00) ==> Suspected discontinuity encountered at r=1.70999896e+00 (|T^5| = 2.65247239e+00) ==> Suspected discontinuity encountered at r=1.71999896e+00 (|T^5| = 2.29898490e+00) ==> Suspected discontinuity encountered at r=1.72999896e+00 (|T^5| = 2.10381479e+00) ==> Suspected discontinuity encountered at r=1.73999896e+00 (|T^5| = 1.86334746e+00) ==> Suspected discontinuity encountered at r=1.74999896e+00 (|T^5| = 1.65803446e+00) ==> Suspected discontinuity encountered at r=1.75999896e+00 (|T^5| = 1.47665640e+00) ==> Suspected discontinuity encountered at r=1.76999896e+00 (|T^5| = 1.33077410e+00) ==> Suspected discontinuity encountered at r=1.77999896e+00 (|T^5| = 1.17742567e+00) ==> Suspected discontinuity encountered at r=1.78999896e+00 (|T^5| = 1.05966056e+00) ----------------------------------------------------------------------------------------------------- DIMER Md--Md ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.46000049e+00 -4.68551886e-01 33 66 none Cutoff separation: 1.23300000e+01 -9.95869511e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -9.95869511e-13 yes 1st-Deriv 2.22775012e-04 ** NO ** 2nd-Deriv -1.26421094e-04 ** NO ** 3rd-Deriv 8.19692009e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.73000,12.33000] at 1060 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-MdMd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-MdMd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-MdMd.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-MdMd.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Mg--Mg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.81999508e+00 -7.85020807e-02 34 68 none Cutoff separation: 1.00493000e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 4.57945441e-05 ** NO ** 2nd-Deriv -3.18877652e-05 ** NO ** 3rd-Deriv 2.53554303e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.41000,10.04930] at 864 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-MgMg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-MgMg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-MgMg.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-MgMg.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Mn--Mn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.78000175e+00 -5.99302311e-01 34 68 none Cutoff separation: 9.90679000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.54632903e-04 ** NO ** 2nd-Deriv -2.50474045e-04 ** NO ** 3rd-Deriv 2.02120502e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.39000,9.90679] at 852 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-MnMn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-MnMn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-MnMn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-MnMn.dat") ==> Suspected discontinuity encountered at r=1.41000088e+00 (|T^5| = 6.29421168e+00) ==> Suspected discontinuity encountered at r=1.42000088e+00 (|T^5| = 5.46092107e+00) ==> Suspected discontinuity encountered at r=1.43000088e+00 (|T^5| = 4.76067449e+00) ==> Suspected discontinuity encountered at r=1.44000088e+00 (|T^5| = 4.13207431e+00) ==> Suspected discontinuity encountered at r=1.45000088e+00 (|T^5| = 3.60251643e+00) ==> Suspected discontinuity encountered at r=1.46000088e+00 (|T^5| = 3.13973153e+00) ==> Suspected discontinuity encountered at r=1.47000088e+00 (|T^5| = 2.74765974e+00) ==> Suspected discontinuity encountered at r=1.48000088e+00 (|T^5| = 2.38858644e+00) ==> Suspected discontinuity encountered at r=1.49000088e+00 (|T^5| = 2.09656945e+00) ==> Suspected discontinuity encountered at r=1.50000088e+00 (|T^5| = 1.83000663e+00) ==> Suspected discontinuity encountered at r=1.51000088e+00 (|T^5| = 1.60853680e+00) ==> Suspected discontinuity encountered at r=1.52000088e+00 (|T^5| = 1.40354973e+00) ==> Suspected discontinuity encountered at r=1.53000088e+00 (|T^5| = 1.23632470e+00) ==> Suspected discontinuity encountered at r=1.54000088e+00 (|T^5| = 1.08209969e+00) ----------------------------------------------------------------------------------------------------- DIMER Mo--Mo ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.08000219e+00 -4.47062101e+00 34 68 none Cutoff separation: 1.09759000e+01 -6.76364173e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -6.76364173e-12 yes 1st-Deriv 2.38773633e-03 ** NO ** 2nd-Deriv -1.52216726e-03 ** NO ** 3rd-Deriv 1.10870621e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.54000,10.97590] at 944 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-MoMo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-MoMo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-MoMo.dat") ==> Suspected discontinuity encountered at r=1.56000109e+00 (|T^5| = 1.76075991e+00) ==> Suspected discontinuity encountered at r=1.57000109e+00 (|T^5| = 1.55993257e+00) ==> Suspected discontinuity encountered at r=1.58000109e+00 (|T^5| = 1.38311528e+00) ==> Suspected discontinuity encountered at r=1.59000109e+00 (|T^5| = 1.22716604e+00) ==> Suspected discontinuity encountered at r=1.60000109e+00 (|T^5| = 1.08975352e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-MoMo.dat") ==> Suspected discontinuity encountered at r=1.56000109e+00 (|T^5| = 2.12626120e+01) ==> Suspected discontinuity encountered at r=1.57000109e+00 (|T^5| = 1.89503876e+01) ==> Suspected discontinuity encountered at r=1.58000109e+00 (|T^5| = 1.65165196e+01) ==> Suspected discontinuity encountered at r=1.59000109e+00 (|T^5| = 1.46484954e+01) ==> Suspected discontinuity encountered at r=1.60000109e+00 (|T^5| = 1.29276404e+01) ==> Suspected discontinuity encountered at r=1.61000109e+00 (|T^5| = 1.13649738e+01) ==> Suspected discontinuity encountered at r=1.62000109e+00 (|T^5| = 1.00972702e+01) ==> Suspected discontinuity encountered at r=1.63000109e+00 (|T^5| = 8.91377712e+00) ==> Suspected discontinuity encountered at r=1.64000109e+00 (|T^5| = 7.87899838e+00) ==> Suspected discontinuity encountered at r=1.65000109e+00 (|T^5| = 6.97755742e+00) ==> Suspected discontinuity encountered at r=1.66000109e+00 (|T^5| = 6.22169908e+00) ==> Suspected discontinuity encountered at r=1.67000109e+00 (|T^5| = 5.46154325e+00) ==> Suspected discontinuity encountered at r=1.68000109e+00 (|T^5| = 4.89477903e+00) ==> Suspected discontinuity encountered at r=1.69000109e+00 (|T^5| = 4.33296692e+00) ==> Suspected discontinuity encountered at r=1.70000109e+00 (|T^5| = 3.81436544e+00) ==> Suspected discontinuity encountered at r=1.71000109e+00 (|T^5| = 3.53070599e+00) ==> Suspected discontinuity encountered at r=1.72000109e+00 (|T^5| = 2.93072193e+00) ==> Suspected discontinuity encountered at r=1.73000109e+00 (|T^5| = 2.77006002e+00) ==> Suspected discontinuity encountered at r=1.74000109e+00 (|T^5| = 2.40818718e+00) ==> Suspected discontinuity encountered at r=1.75000109e+00 (|T^5| = 2.17383803e+00) ==> Suspected discontinuity encountered at r=1.76000109e+00 (|T^5| = 1.91470530e+00) ==> Suspected discontinuity encountered at r=1.77000109e+00 (|T^5| = 1.72721299e+00) ==> Suspected discontinuity encountered at r=1.78000109e+00 (|T^5| = 1.53838745e+00) ==> Suspected discontinuity encountered at r=1.79000109e+00 (|T^5| = 1.37460506e+00) ==> Suspected discontinuity encountered at r=1.80000109e+00 (|T^5| = 1.23028149e+00) ==> Suspected discontinuity encountered at r=1.81000109e+00 (|T^5| = 1.10415065e+00) ----------------------------------------------------------------------------------------------------- DIMER Mt--Mt ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.58000147e+00 -3.32932930e+00 32 64 none Cutoff separation: 9.19407001e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.12282831e-03 ** NO ** 2nd-Deriv -1.61560263e-03 ** NO ** 3rd-Deriv 1.40384049e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.29000,9.19407] at 791 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-MtMt.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-MtMt.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-MtMt.dat") ==> Suspected discontinuity encountered at r=1.31000073e+00 (|T^5| = 4.27832553e+00) ==> Suspected discontinuity encountered at r=1.32000073e+00 (|T^5| = 3.70444923e+00) ==> Suspected discontinuity encountered at r=1.33000073e+00 (|T^5| = 3.21088767e+00) ==> Suspected discontinuity encountered at r=1.34000073e+00 (|T^5| = 2.78616032e+00) ==> Suspected discontinuity encountered at r=1.35000073e+00 (|T^5| = 2.42007081e+00) ==> Suspected discontinuity encountered at r=1.36000073e+00 (|T^5| = 2.10431820e+00) ==> Suspected discontinuity encountered at r=1.37000073e+00 (|T^5| = 1.83158530e+00) ==> Suspected discontinuity encountered at r=1.38000073e+00 (|T^5| = 1.59585670e+00) ==> Suspected discontinuity encountered at r=1.39000073e+00 (|T^5| = 1.39177610e+00) ==> Suspected discontinuity encountered at r=1.40000073e+00 (|T^5| = 1.21503308e+00) ==> Suspected discontinuity encountered at r=1.41000073e+00 (|T^5| = 1.06173896e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-MtMt.dat") ==> Suspected discontinuity encountered at r=1.31000073e+00 (|T^5| = 6.18458155e+01) ==> Suspected discontinuity encountered at r=1.32000073e+00 (|T^5| = 5.31788410e+01) ==> Suspected discontinuity encountered at r=1.33000073e+00 (|T^5| = 4.57356838e+01) ==> Suspected discontinuity encountered at r=1.34000073e+00 (|T^5| = 3.93756463e+01) ==> Suspected discontinuity encountered at r=1.35000073e+00 (|T^5| = 3.39846299e+01) ==> Suspected discontinuity encountered at r=1.36000073e+00 (|T^5| = 2.92856063e+01) ==> Suspected discontinuity encountered at r=1.37000073e+00 (|T^5| = 2.53628877e+01) ==> Suspected discontinuity encountered at r=1.38000073e+00 (|T^5| = 2.18803124e+01) ==> Suspected discontinuity encountered at r=1.39000073e+00 (|T^5| = 1.89877651e+01) ==> Suspected discontinuity encountered at r=1.40000073e+00 (|T^5| = 1.64494113e+01) ==> Suspected discontinuity encountered at r=1.41000073e+00 (|T^5| = 1.42509407e+01) ==> Suspected discontinuity encountered at r=1.42000073e+00 (|T^5| = 1.24191861e+01) ==> Suspected discontinuity encountered at r=1.43000073e+00 (|T^5| = 1.07449905e+01) ==> Suspected discontinuity encountered at r=1.44000073e+00 (|T^5| = 9.39716129e+00) ==> Suspected discontinuity encountered at r=1.45000073e+00 (|T^5| = 8.16130496e+00) ==> Suspected discontinuity encountered at r=1.46000073e+00 (|T^5| = 7.11813479e+00) ==> Suspected discontinuity encountered at r=1.47000073e+00 (|T^5| = 6.21752881e+00) ==> Suspected discontinuity encountered at r=1.48000073e+00 (|T^5| = 5.42992850e+00) ==> Suspected discontinuity encountered at r=1.49000073e+00 (|T^5| = 4.73977570e+00) ==> Suspected discontinuity encountered at r=1.50000073e+00 (|T^5| = 4.15885844e+00) ==> Suspected discontinuity encountered at r=1.51000073e+00 (|T^5| = 3.63957013e+00) ==> Suspected discontinuity encountered at r=1.52000073e+00 (|T^5| = 3.17853961e+00) ==> Suspected discontinuity encountered at r=1.53000073e+00 (|T^5| = 2.81060823e+00) ==> Suspected discontinuity encountered at r=1.54000073e+00 (|T^5| = 2.44774687e+00) ==> Suspected discontinuity encountered at r=1.55000073e+00 (|T^5| = 2.16241492e+00) ==> Suspected discontinuity encountered at r=1.56000073e+00 (|T^5| = 1.89885087e+00) ==> Suspected discontinuity encountered at r=1.57000073e+00 (|T^5| = 1.67102038e+00) ==> Suspected discontinuity encountered at r=1.58000073e+00 (|T^5| = 1.47405294e+00) ==> Suspected discontinuity encountered at r=1.59000073e+00 (|T^5| = 1.29748758e+00) ==> Suspected discontinuity encountered at r=1.60000073e+00 (|T^5| = 1.14726515e+00) ==> Suspected discontinuity encountered at r=1.61000073e+00 (|T^5| = 1.00864629e+00) ----------------------------------------------------------------------------------------------------- DIMER N--N ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.42000429e+00 -9.74426691e+00 28 56 none Cutoff separation: 5.06030000e+00 0.00000000e+00 26 28 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.12887597e-02 ** NO ** 2nd-Deriv -1.56106187e-02 ** NO ** 3rd-Deriv 2.46466346e-02 ** NO ** C o n t i n u i t y Checking continuity for r = [0.71000,5.06030] at 436 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-NN.dat") ==> Suspected discontinuity encountered at r=7.30002145e-01 (|T^5| = 1.08449249e+00) Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-NN.dat") ==> Suspected discontinuity encountered at r=7.30002145e-01 (|T^5| = 2.51405705e+01) ==> Suspected discontinuity encountered at r=7.40002145e-01 (|T^5| = 1.97027984e+01) ==> Suspected discontinuity encountered at r=7.50002145e-01 (|T^5| = 1.54914373e+01) ==> Suspected discontinuity encountered at r=7.60002145e-01 (|T^5| = 1.22188107e+01) ==> Suspected discontinuity encountered at r=7.70002145e-01 (|T^5| = 9.66726131e+00) ==> Suspected discontinuity encountered at r=7.80002145e-01 (|T^5| = 7.67150405e+00) ==> Suspected discontinuity encountered at r=7.90002145e-01 (|T^5| = 6.10557661e+00) ==> Suspected discontinuity encountered at r=8.00002145e-01 (|T^5| = 4.87314966e+00) ==> Suspected discontinuity encountered at r=8.10002145e-01 (|T^5| = 3.90030618e+00) ==> Suspected discontinuity encountered at r=8.20002145e-01 (|T^5| = 3.13013910e+00) ==> Suspected discontinuity encountered at r=8.30002145e-01 (|T^5| = 2.51869588e+00) ==> Suspected discontinuity encountered at r=8.40002145e-01 (|T^5| = 2.03192263e+00) ==> Suspected discontinuity encountered at r=8.50002145e-01 (|T^5| = 1.64335388e+00) ==> Suspected discontinuity encountered at r=8.60002145e-01 (|T^5| = 1.33235999e+00) ==> Suspected discontinuity encountered at r=8.70002145e-01 (|T^5| = 1.08281330e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-NN.dat") ==> Suspected discontinuity encountered at r=7.30002145e-01 (|T^5| = 6.16854047e+02) ==> Suspected discontinuity encountered at r=7.40002145e-01 (|T^5| = 4.76943993e+02) ==> Suspected discontinuity encountered at r=7.50002145e-01 (|T^5| = 3.70035533e+02) ==> Suspected discontinuity encountered at r=7.60002145e-01 (|T^5| = 2.88052110e+02) ==> Suspected discontinuity encountered at r=7.70002145e-01 (|T^5| = 2.24963555e+02) ==> Suspected discontinuity encountered at r=7.80002145e-01 (|T^5| = 1.76250300e+02) ==> Suspected discontinuity encountered at r=7.90002145e-01 (|T^5| = 1.38512728e+02) ==> Suspected discontinuity encountered at r=8.00002145e-01 (|T^5| = 1.09183443e+02) ==> Suspected discontinuity encountered at r=8.10002145e-01 (|T^5| = 8.63175125e+01) ==> Suspected discontinuity encountered at r=8.20002145e-01 (|T^5| = 6.84360903e+01) ==> Suspected discontinuity encountered at r=8.30002145e-01 (|T^5| = 5.44106517e+01) ==> Suspected discontinuity encountered at r=8.40002145e-01 (|T^5| = 4.33777762e+01) ==> Suspected discontinuity encountered at r=8.50002145e-01 (|T^5| = 3.46741704e+01) ==> Suspected discontinuity encountered at r=8.60002145e-01 (|T^5| = 2.77890358e+01) ==> Suspected discontinuity encountered at r=8.70002145e-01 (|T^5| = 2.23276412e+01) ==> Suspected discontinuity encountered at r=8.80002145e-01 (|T^5| = 1.79841254e+01) ==> Suspected discontinuity encountered at r=8.90002145e-01 (|T^5| = 1.45206974e+01) ==> Suspected discontinuity encountered at r=9.00002145e-01 (|T^5| = 1.17520615e+01) ==> Suspected discontinuity encountered at r=9.10002145e-01 (|T^5| = 9.53336674e+00) ==> Suspected discontinuity encountered at r=9.20002145e-01 (|T^5| = 7.75105957e+00) ==> Suspected discontinuity encountered at r=9.30002145e-01 (|T^5| = 6.31593351e+00) ==> Suspected discontinuity encountered at r=9.40002145e-01 (|T^5| = 5.15768143e+00) ==> Suspected discontinuity encountered at r=9.50002145e-01 (|T^5| = 4.22077373e+00) ==> Suspected discontinuity encountered at r=9.60002145e-01 (|T^5| = 3.46122272e+00) ==> Suspected discontinuity encountered at r=9.70002145e-01 (|T^5| = 2.84413166e+00) ==> Suspected discontinuity encountered at r=9.80002145e-01 (|T^5| = 2.34170278e+00) ==> Suspected discontinuity encountered at r=9.90002145e-01 (|T^5| = 1.93179138e+00) ==> Suspected discontinuity encountered at r=1.00000215e+00 (|T^5| = 1.59667146e+00) ==> Suspected discontinuity encountered at r=1.01000215e+00 (|T^5| = 1.32215536e+00) ==> Suspected discontinuity encountered at r=1.02000215e+00 (|T^5| = 1.09683918e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-NN.dat") ==> Suspected discontinuity encountered at r=7.30002145e-01 (|T^5| = 1.59764303e+04) ==> Suspected discontinuity encountered at r=7.40002145e-01 (|T^5| = 1.21869364e+04) ==> Suspected discontinuity encountered at r=7.50002145e-01 (|T^5| = 9.32969087e+03) ==> Suspected discontinuity encountered at r=7.60002145e-01 (|T^5| = 7.16778324e+03) ==> Suspected discontinuity encountered at r=7.70002145e-01 (|T^5| = 5.52545685e+03) ==> Suspected discontinuity encountered at r=7.80002145e-01 (|T^5| = 4.27399814e+03) ==> Suspected discontinuity encountered at r=7.90002145e-01 (|T^5| = 3.31649801e+03) ==> Suspected discontinuity encountered at r=8.00002145e-01 (|T^5| = 2.58185239e+03) ==> Suspected discontinuity encountered at r=8.10002145e-01 (|T^5| = 2.01607485e+03) ==> Suspected discontinuity encountered at r=8.20002145e-01 (|T^5| = 1.57909380e+03) ==> Suspected discontinuity encountered at r=8.30002145e-01 (|T^5| = 1.24044124e+03) ==> Suspected discontinuity encountered at r=8.40002145e-01 (|T^5| = 9.77238878e+02) ==> Suspected discontinuity encountered at r=8.50002145e-01 (|T^5| = 7.72028908e+02) ==> Suspected discontinuity encountered at r=8.60002145e-01 (|T^5| = 6.11609296e+02) ==> Suspected discontinuity encountered at r=8.70002145e-01 (|T^5| = 4.85788264e+02) ==> Suspected discontinuity encountered at r=8.80002145e-01 (|T^5| = 3.86893920e+02) ==> Suspected discontinuity encountered at r=8.90002145e-01 (|T^5| = 3.08904289e+02) ==> Suspected discontinuity encountered at r=9.00002145e-01 (|T^5| = 2.47245079e+02) ==> Suspected discontinuity encountered at r=9.10002145e-01 (|T^5| = 1.98393658e+02) ==> Suspected discontinuity encountered at r=9.20002145e-01 (|T^5| = 1.59566095e+02) ==> Suspected discontinuity encountered at r=9.30002145e-01 (|T^5| = 1.28635817e+02) ==> Suspected discontinuity encountered at r=9.40002145e-01 (|T^5| = 1.03945380e+02) ==> Suspected discontinuity encountered at r=9.50002145e-01 (|T^5| = 8.41755392e+01) ==> Suspected discontinuity encountered at r=9.60002145e-01 (|T^5| = 6.83161884e+01) ==> Suspected discontinuity encountered at r=9.70002145e-01 (|T^5| = 5.55705441e+01) ==> Suspected discontinuity encountered at r=9.80002145e-01 (|T^5| = 4.52858775e+01) ==> Suspected discontinuity encountered at r=9.90002145e-01 (|T^5| = 3.69935593e+01) ==> Suspected discontinuity encountered at r=1.00000215e+00 (|T^5| = 3.02692530e+01) ==> Suspected discontinuity encountered at r=1.01000215e+00 (|T^5| = 2.48234367e+01) ==> Suspected discontinuity encountered at r=1.02000215e+00 (|T^5| = 2.03950187e+01) ==> Suspected discontinuity encountered at r=1.03000215e+00 (|T^5| = 1.67856475e+01) ==> Suspected discontinuity encountered at r=1.04000215e+00 (|T^5| = 1.38453086e+01) ==> Suspected discontinuity encountered at r=1.05000215e+00 (|T^5| = 1.14363906e+01) ==> Suspected discontinuity encountered at r=1.06000215e+00 (|T^5| = 9.46691510e+00) ==> Suspected discontinuity encountered at r=1.07000215e+00 (|T^5| = 7.84824087e+00) ==> Suspected discontinuity encountered at r=1.08000215e+00 (|T^5| = 6.51814930e+00) ==> Suspected discontinuity encountered at r=1.09000215e+00 (|T^5| = 5.42322928e+00) ==> Suspected discontinuity encountered at r=1.10000215e+00 (|T^5| = 4.51873550e+00) ==> Suspected discontinuity encountered at r=1.11000215e+00 (|T^5| = 3.77157709e+00) ==> Suspected discontinuity encountered at r=1.12000215e+00 (|T^5| = 3.15329555e+00) ==> Suspected discontinuity encountered at r=1.13000215e+00 (|T^5| = 2.64001733e+00) ==> Suspected discontinuity encountered at r=1.14000215e+00 (|T^5| = 2.21379476e+00) ==> Suspected discontinuity encountered at r=1.15000215e+00 (|T^5| = 1.85969830e+00) ==> Suspected discontinuity encountered at r=1.16000215e+00 (|T^5| = 1.56346818e+00) ==> Suspected discontinuity encountered at r=1.17000215e+00 (|T^5| = 1.31775963e+00) ==> Suspected discontinuity encountered at r=1.18000215e+00 (|T^5| = 1.11075905e+00) ==> Suspected discontinuity encountered at r=5.03000215e+00 (|T^5| = 6.82820694e+01) ----------------------------------------------------------------------------------------------------- DIMER Na--Na ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.31999580e+00 -7.36025691e-01 33 66 none Cutoff separation: 1.18311000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.64699762e-04 ** NO ** 2nd-Deriv -2.15696084e-04 ** NO ** 3rd-Deriv 1.45697612e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.66000,11.83110] at 1018 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-NaNa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-NaNa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-NaNa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-NaNa.dat") ==> Suspected discontinuity encountered at r=1.67999790e+00 (|T^5| = 1.97496186e+00) ==> Suspected discontinuity encountered at r=1.68999790e+00 (|T^5| = 1.75855206e+00) ==> Suspected discontinuity encountered at r=1.69999790e+00 (|T^5| = 1.55605757e+00) ==> Suspected discontinuity encountered at r=1.70999790e+00 (|T^5| = 1.40788977e+00) ==> Suspected discontinuity encountered at r=1.71999790e+00 (|T^5| = 1.21196986e+00) ==> Suspected discontinuity encountered at r=1.72999790e+00 (|T^5| = 1.10775486e+00) ==> Suspected discontinuity encountered at r=1.17999979e+01 (|T^5| = 2.90020268e+00) ----------------------------------------------------------------------------------------------------- DIMER Nb--Nb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.28000247e+00 -5.27304677e+00 33 66 none Cutoff separation: 1.16886000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.64461524e-03 ** NO ** 2nd-Deriv -1.58313575e-03 ** NO ** 3rd-Deriv 1.08262897e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.64000,11.68860] at 1005 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-NbNb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-NbNb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-NbNb.dat") ==> Suspected discontinuity encountered at r=1.66000124e+00 (|T^5| = 1.36147234e+00) ==> Suspected discontinuity encountered at r=1.67000124e+00 (|T^5| = 1.21498003e+00) ==> Suspected discontinuity encountered at r=1.68000124e+00 (|T^5| = 1.08499504e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-NbNb.dat") ==> Suspected discontinuity encountered at r=1.66000124e+00 (|T^5| = 1.55601643e+01) ==> Suspected discontinuity encountered at r=1.67000124e+00 (|T^5| = 1.37962234e+01) ==> Suspected discontinuity encountered at r=1.68000124e+00 (|T^5| = 1.22063655e+01) ==> Suspected discontinuity encountered at r=1.69000124e+00 (|T^5| = 1.09047451e+01) ==> Suspected discontinuity encountered at r=1.70000124e+00 (|T^5| = 9.61853740e+00) ==> Suspected discontinuity encountered at r=1.71000124e+00 (|T^5| = 8.80521718e+00) ==> Suspected discontinuity encountered at r=1.72000124e+00 (|T^5| = 7.35414802e+00) ==> Suspected discontinuity encountered at r=1.73000124e+00 (|T^5| = 6.99597469e+00) ==> Suspected discontinuity encountered at r=1.74000124e+00 (|T^5| = 6.04097297e+00) ==> Suspected discontinuity encountered at r=1.75000124e+00 (|T^5| = 5.40194437e+00) ==> Suspected discontinuity encountered at r=1.76000124e+00 (|T^5| = 4.87951140e+00) ==> Suspected discontinuity encountered at r=1.77000124e+00 (|T^5| = 4.27724996e+00) ==> Suspected discontinuity encountered at r=1.78000124e+00 (|T^5| = 3.90690705e+00) ==> Suspected discontinuity encountered at r=1.79000124e+00 (|T^5| = 3.40969177e+00) ==> Suspected discontinuity encountered at r=1.80000124e+00 (|T^5| = 3.12777895e+00) ==> Suspected discontinuity encountered at r=1.81000124e+00 (|T^5| = 2.74506893e+00) ==> Suspected discontinuity encountered at r=1.82000124e+00 (|T^5| = 2.47822682e+00) ==> Suspected discontinuity encountered at r=1.83000124e+00 (|T^5| = 2.23629908e+00) ==> Suspected discontinuity encountered at r=1.84000124e+00 (|T^5| = 1.97866328e+00) ==> Suspected discontinuity encountered at r=1.85000124e+00 (|T^5| = 1.79521142e+00) ==> Suspected discontinuity encountered at r=1.86000124e+00 (|T^5| = 1.60623640e+00) ==> Suspected discontinuity encountered at r=1.87000124e+00 (|T^5| = 1.44461222e+00) ==> Suspected discontinuity encountered at r=1.88000124e+00 (|T^5| = 1.28354375e+00) ==> Suspected discontinuity encountered at r=1.89000124e+00 (|T^5| = 1.19290428e+00) ==> Suspected discontinuity encountered at r=1.90000124e+00 (|T^5| = 1.02412605e+00) ----------------------------------------------------------------------------------------------------- DIMER Nd--Nd ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.01999681e+00 -8.18804820e-01 34 69 none Cutoff separation: 1.43257000e+01 -2.39450387e-14 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.39450387e-14 yes 1st-Deriv 3.35055709e-04 ** NO ** 2nd-Deriv -1.63650495e-04 ** NO ** 3rd-Deriv 9.13262688e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [2.01000,14.32570] at 1232 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-NdNd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-NdNd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-NdNd.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-NdNd.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ne--Ne ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.15999718e+00 -3.64353930e-03 26 52 none Cutoff separation: 4.13377000e+00 -1.51892252e-14 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.51892252e-14 yes 1st-Deriv 5.16694987e-06 ** NO ** 2nd-Deriv -8.74589161e-06 ** NO ** 3rd-Deriv 1.69142226e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [0.58000,4.13377] at 356 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-NeNe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-NeNe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-NeNe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-NeNe.dat") ==> Suspected discontinuity encountered at r=5.99998589e-01 (|T^5| = 2.60808533e+01) ==> Suspected discontinuity encountered at r=6.09998589e-01 (|T^5| = 1.87740198e+01) ==> Suspected discontinuity encountered at r=6.19998589e-01 (|T^5| = 1.35863822e+01) ==> Suspected discontinuity encountered at r=6.29998589e-01 (|T^5| = 9.88291973e+00) ==> Suspected discontinuity encountered at r=6.39998589e-01 (|T^5| = 7.22493598e+00) ==> Suspected discontinuity encountered at r=6.49998589e-01 (|T^5| = 5.30737189e+00) ==> Suspected discontinuity encountered at r=6.59998589e-01 (|T^5| = 3.91705945e+00) ==> Suspected discontinuity encountered at r=6.69998589e-01 (|T^5| = 2.90410780e+00) ==> Suspected discontinuity encountered at r=6.79998589e-01 (|T^5| = 2.16262015e+00) ==> Suspected discontinuity encountered at r=6.89998589e-01 (|T^5| = 1.61734373e+00) ==> Suspected discontinuity encountered at r=6.99998589e-01 (|T^5| = 1.21460442e+00) ----------------------------------------------------------------------------------------------------- DIMER Nh--Nh ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.71999493e+00 -5.18871225e-01 32 64 none Cutoff separation: 9.69297999e+00 -1.75220222e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.75220222e-12 yes 1st-Deriv 3.13805315e-04 ** NO ** 2nd-Deriv -2.26526560e-04 ** NO ** 3rd-Deriv 1.86834062e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.36000,9.69298] at 834 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-NhNh.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-NhNh.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-NhNh.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-NhNh.dat") ==> Suspected discontinuity encountered at r=1.37999747e+00 (|T^5| = 6.43696092e+00) ==> Suspected discontinuity encountered at r=1.38999747e+00 (|T^5| = 5.57855382e+00) ==> Suspected discontinuity encountered at r=1.39999747e+00 (|T^5| = 4.83404751e+00) ==> Suspected discontinuity encountered at r=1.40999747e+00 (|T^5| = 4.19000251e+00) ==> Suspected discontinuity encountered at r=1.41999747e+00 (|T^5| = 3.64648763e+00) ==> Suspected discontinuity encountered at r=1.42999747e+00 (|T^5| = 3.16442937e+00) ==> Suspected discontinuity encountered at r=1.43999747e+00 (|T^5| = 2.75624951e+00) ==> Suspected discontinuity encountered at r=1.44999747e+00 (|T^5| = 2.40011830e+00) ==> Suspected discontinuity encountered at r=1.45999747e+00 (|T^5| = 2.09427036e+00) ==> Suspected discontinuity encountered at r=1.46999747e+00 (|T^5| = 1.82518352e+00) ==> Suspected discontinuity encountered at r=1.47999747e+00 (|T^5| = 1.59741202e+00) ==> Suspected discontinuity encountered at r=1.48999747e+00 (|T^5| = 1.39254754e+00) ==> Suspected discontinuity encountered at r=1.49999747e+00 (|T^5| = 1.22304163e+00) ==> Suspected discontinuity encountered at r=1.50999747e+00 (|T^5| = 1.06775237e+00) ==> Suspected discontinuity encountered at r=9.65999747e+00 (|T^5| = 3.81943290e+00) ----------------------------------------------------------------------------------------------------- DIMER Ni--Ni ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.48000132e+00 -2.07369342e+00 32 64 none Cutoff separation: 8.83771999e+00 -1.07624478e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.07624478e-11 yes 1st-Deriv 1.37552256e-03 ** NO ** 2nd-Deriv -1.08903949e-03 ** NO ** 3rd-Deriv 9.85139300e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.24000,8.83772] at 760 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-NiNi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-NiNi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-NiNi.dat") ==> Suspected discontinuity encountered at r=1.26000066e+00 (|T^5| = 3.46481374e+00) ==> Suspected discontinuity encountered at r=1.27000066e+00 (|T^5| = 2.98298861e+00) ==> Suspected discontinuity encountered at r=1.28000066e+00 (|T^5| = 2.57121974e+00) ==> Suspected discontinuity encountered at r=1.29000066e+00 (|T^5| = 2.21877902e+00) ==> Suspected discontinuity encountered at r=1.30000066e+00 (|T^5| = 1.91687514e+00) ==> Suspected discontinuity encountered at r=1.31000066e+00 (|T^5| = 1.65785968e+00) ==> Suspected discontinuity encountered at r=1.32000066e+00 (|T^5| = 1.43544473e+00) ==> Suspected discontinuity encountered at r=1.33000066e+00 (|T^5| = 1.24419406e+00) ==> Suspected discontinuity encountered at r=1.34000066e+00 (|T^5| = 1.07959355e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-NiNi.dat") ==> Suspected discontinuity encountered at r=1.26000066e+00 (|T^5| = 5.20998522e+01) ==> Suspected discontinuity encountered at r=1.27000066e+00 (|T^5| = 4.44732445e+01) ==> Suspected discontinuity encountered at r=1.28000066e+00 (|T^5| = 3.80638252e+01) ==> Suspected discontinuity encountered at r=1.29000066e+00 (|T^5| = 3.25715427e+01) ==> Suspected discontinuity encountered at r=1.30000066e+00 (|T^5| = 2.79343770e+01) ==> Suspected discontinuity encountered at r=1.31000066e+00 (|T^5| = 2.39795429e+01) ==> Suspected discontinuity encountered at r=1.32000066e+00 (|T^5| = 2.05940126e+01) ==> Suspected discontinuity encountered at r=1.33000066e+00 (|T^5| = 1.77245649e+01) ==> Suspected discontinuity encountered at r=1.34000066e+00 (|T^5| = 1.52740575e+01) ==> Suspected discontinuity encountered at r=1.35000066e+00 (|T^5| = 1.31440854e+01) ==> Suspected discontinuity encountered at r=1.36000066e+00 (|T^5| = 1.13720237e+01) ==> Suspected discontinuity encountered at r=1.37000066e+00 (|T^5| = 9.81430909e+00) ==> Suspected discontinuity encountered at r=1.38000066e+00 (|T^5| = 8.48653671e+00) ==> Suspected discontinuity encountered at r=1.39000066e+00 (|T^5| = 7.35148747e+00) ==> Suspected discontinuity encountered at r=1.40000066e+00 (|T^5| = 6.37788780e+00) ==> Suspected discontinuity encountered at r=1.41000066e+00 (|T^5| = 5.52439691e+00) ==> Suspected discontinuity encountered at r=1.42000066e+00 (|T^5| = 4.80268603e+00) ==> Suspected discontinuity encountered at r=1.43000066e+00 (|T^5| = 4.17741998e+00) ==> Suspected discontinuity encountered at r=1.44000066e+00 (|T^5| = 3.62963710e+00) ==> Suspected discontinuity encountered at r=1.45000066e+00 (|T^5| = 3.16619763e+00) ==> Suspected discontinuity encountered at r=1.46000066e+00 (|T^5| = 2.76092980e+00) ==> Suspected discontinuity encountered at r=1.47000066e+00 (|T^5| = 2.40485814e+00) ==> Suspected discontinuity encountered at r=1.48000066e+00 (|T^5| = 2.10606359e+00) ==> Suspected discontinuity encountered at r=1.49000066e+00 (|T^5| = 1.83538485e+00) ==> Suspected discontinuity encountered at r=1.50000066e+00 (|T^5| = 1.61381498e+00) ==> Suspected discontinuity encountered at r=1.51000066e+00 (|T^5| = 1.40527231e+00) ==> Suspected discontinuity encountered at r=1.52000066e+00 (|T^5| = 1.23814500e+00) ==> Suspected discontinuity encountered at r=1.53000066e+00 (|T^5| = 1.08186550e+00) ----------------------------------------------------------------------------------------------------- DIMER No--No ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.51999608e+00 -1.17244523e-01 33 66 none Cutoff separation: 1.25439000e+01 -1.59996121e-14 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.59996121e-14 yes 1st-Deriv 5.47912128e-05 ** NO ** 2nd-Deriv -3.05628946e-05 ** NO ** 3rd-Deriv 1.94785291e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.76000,12.54390] at 1079 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-NoNo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-NoNo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-NoNo.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-NoNo.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Np--Np ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.80000547e+00 -2.91435789e+00 35 70 none Cutoff separation: 1.35417000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.26162166e-03 ** NO ** 2nd-Deriv -6.51897361e-04 ** NO ** 3rd-Deriv 3.84731204e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.90000,13.54170] at 1165 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-NpNp.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-NpNp.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-NpNp.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-NpNp.dat") ==> Suspected discontinuity encountered at r=1.92000274e+00 (|T^5| = 2.78126432e+00) ==> Suspected discontinuity encountered at r=1.93000274e+00 (|T^5| = 2.45555869e+00) ==> Suspected discontinuity encountered at r=1.94000274e+00 (|T^5| = 2.25799786e+00) ==> Suspected discontinuity encountered at r=1.95000274e+00 (|T^5| = 2.02226540e+00) ==> Suspected discontinuity encountered at r=1.96000274e+00 (|T^5| = 1.82153176e+00) ==> Suspected discontinuity encountered at r=1.97000274e+00 (|T^5| = 1.65552497e+00) ==> Suspected discontinuity encountered at r=1.98000274e+00 (|T^5| = 1.48354896e+00) ==> Suspected discontinuity encountered at r=1.99000274e+00 (|T^5| = 1.36010580e+00) ==> Suspected discontinuity encountered at r=2.00000274e+00 (|T^5| = 1.20550455e+00) ==> Suspected discontinuity encountered at r=2.01000274e+00 (|T^5| = 1.12458125e+00) ==> Suspected discontinuity encountered at r=1.35100027e+01 (|T^5| = 1.33995312e+01) ----------------------------------------------------------------------------------------------------- DIMER O--O ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.32000414e+00 -5.12146484e+00 28 56 none Cutoff separation: 4.70394999e+00 -4.49673233e-11 26 28 none C u t o f f S m o o t h n e s s value continuous Energy -4.49673233e-11 yes 1st-Deriv 6.38264146e-03 ** NO ** 2nd-Deriv -9.49410214e-03 ** NO ** 3rd-Deriv 1.61356113e-02 ** NO ** C o n t i n u i t y Checking continuity for r = [0.66000,4.70395] at 405 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-OO.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-OO.dat") ==> Suspected discontinuity encountered at r=6.80002071e-01 (|T^5| = 1.95909337e+01) ==> Suspected discontinuity encountered at r=6.90002071e-01 (|T^5| = 1.50838320e+01) ==> Suspected discontinuity encountered at r=7.00002071e-01 (|T^5| = 1.16571010e+01) ==> Suspected discontinuity encountered at r=7.10002071e-01 (|T^5| = 9.04160338e+00) ==> Suspected discontinuity encountered at r=7.20002071e-01 (|T^5| = 7.03772013e+00) ==> Suspected discontinuity encountered at r=7.30002071e-01 (|T^5| = 5.49677058e+00) ==> Suspected discontinuity encountered at r=7.40002071e-01 (|T^5| = 4.30756119e+00) ==> Suspected discontinuity encountered at r=7.50002071e-01 (|T^5| = 3.38660304e+00) ==> Suspected discontinuity encountered at r=7.60002071e-01 (|T^5| = 2.67096639e+00) ==> Suspected discontinuity encountered at r=7.70002071e-01 (|T^5| = 2.11303941e+00) ==> Suspected discontinuity encountered at r=7.80002071e-01 (|T^5| = 1.67666747e+00) ==> Suspected discontinuity encountered at r=7.90002071e-01 (|T^5| = 1.33429814e+00) ==> Suspected discontinuity encountered at r=8.00002071e-01 (|T^5| = 1.06486143e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-OO.dat") ==> Suspected discontinuity encountered at r=6.80002071e-01 (|T^5| = 5.15888114e+02) ==> Suspected discontinuity encountered at r=6.90002071e-01 (|T^5| = 3.91486523e+02) ==> Suspected discontinuity encountered at r=7.00002071e-01 (|T^5| = 2.98258205e+02) ==> Suspected discontinuity encountered at r=7.10002071e-01 (|T^5| = 2.28104519e+02) ==> Suspected discontinuity encountered at r=7.20002071e-01 (|T^5| = 1.75103291e+02) ==> Suspected discontinuity encountered at r=7.30002071e-01 (|T^5| = 1.34905259e+02) ==> Suspected discontinuity encountered at r=7.40002071e-01 (|T^5| = 1.04302450e+02) ==> Suspected discontinuity encountered at r=7.50002071e-01 (|T^5| = 8.09189025e+01) ==> Suspected discontinuity encountered at r=7.60002071e-01 (|T^5| = 6.29876801e+01) ==> Suspected discontinuity encountered at r=7.70002071e-01 (|T^5| = 4.91895736e+01) ==> Suspected discontinuity encountered at r=7.80002071e-01 (|T^5| = 3.85359410e+01) ==> Suspected discontinuity encountered at r=7.90002071e-01 (|T^5| = 3.02829815e+01) ==> Suspected discontinuity encountered at r=8.00002071e-01 (|T^5| = 2.38691763e+01) ==> Suspected discontinuity encountered at r=8.10002071e-01 (|T^5| = 1.88690212e+01) ==> Suspected discontinuity encountered at r=8.20002071e-01 (|T^5| = 1.49590137e+01) ==> Suspected discontinuity encountered at r=8.30002071e-01 (|T^5| = 1.18923512e+01) ==> Suspected discontinuity encountered at r=8.40002071e-01 (|T^5| = 9.48013746e+00) ==> Suspected discontinuity encountered at r=8.50002071e-01 (|T^5| = 7.57729955e+00) ==> Suspected discontinuity encountered at r=8.60002071e-01 (|T^5| = 6.07212922e+00) ==> Suspected discontinuity encountered at r=8.70002071e-01 (|T^5| = 4.87828457e+00) ==> Suspected discontinuity encountered at r=8.80002071e-01 (|T^5| = 3.92886380e+00) ==> Suspected discontinuity encountered at r=8.90002071e-01 (|T^5| = 3.17187922e+00) ==> Suspected discontinuity encountered at r=9.00002071e-01 (|T^5| = 2.56679922e+00) ==> Suspected discontinuity encountered at r=9.10002071e-01 (|T^5| = 2.08194316e+00) ==> Suspected discontinuity encountered at r=9.20002071e-01 (|T^5| = 1.69249133e+00) ==> Suspected discontinuity encountered at r=9.30002071e-01 (|T^5| = 1.37892956e+00) ==> Suspected discontinuity encountered at r=9.40002071e-01 (|T^5| = 1.12588528e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-OO.dat") ==> Suspected discontinuity encountered at r=6.80002071e-01 (|T^5| = 1.43405365e+04) ==> Suspected discontinuity encountered at r=6.90002071e-01 (|T^5| = 1.07254380e+04) ==> Suspected discontinuity encountered at r=7.00002071e-01 (|T^5| = 8.05526583e+03) ==> Suspected discontinuity encountered at r=7.10002071e-01 (|T^5| = 6.07432495e+03) ==> Suspected discontinuity encountered at r=7.20002071e-01 (|T^5| = 4.59854986e+03) ==> Suspected discontinuity encountered at r=7.30002071e-01 (|T^5| = 3.49461092e+03) ==> Suspected discontinuity encountered at r=7.40002071e-01 (|T^5| = 2.66562413e+03) ==> Suspected discontinuity encountered at r=7.50002071e-01 (|T^5| = 2.04060926e+03) ==> Suspected discontinuity encountered at r=7.60002071e-01 (|T^5| = 1.56768189e+03) ==> Suspected discontinuity encountered at r=7.70002071e-01 (|T^5| = 1.20846493e+03) ==> Suspected discontinuity encountered at r=7.80002071e-01 (|T^5| = 9.34690885e+02) ==> Suspected discontinuity encountered at r=7.90002071e-01 (|T^5| = 7.25293439e+02) ==> Suspected discontinuity encountered at r=8.00002071e-01 (|T^5| = 5.64583181e+02) ==> Suspected discontinuity encountered at r=8.10002071e-01 (|T^5| = 4.40856535e+02) ==> Suspected discontinuity encountered at r=8.20002071e-01 (|T^5| = 3.45279765e+02) ==> Suspected discontinuity encountered at r=8.30002071e-01 (|T^5| = 2.71209359e+02) ==> Suspected discontinuity encountered at r=8.40002071e-01 (|T^5| = 2.13662270e+02) ==> Suspected discontinuity encountered at r=8.50002071e-01 (|T^5| = 1.68775852e+02) ==> Suspected discontinuity encountered at r=8.60002071e-01 (|T^5| = 1.33702230e+02) ==> Suspected discontinuity encountered at r=8.70002071e-01 (|T^5| = 1.06189492e+02) ==> Suspected discontinuity encountered at r=8.80002071e-01 (|T^5| = 8.45635726e+01) ==> Suspected discontinuity encountered at r=8.90002071e-01 (|T^5| = 6.75120544e+01) ==> Suspected discontinuity encountered at r=9.00002071e-01 (|T^5| = 5.40351109e+01) ==> Suspected discontinuity encountered at r=9.10002071e-01 (|T^5| = 4.33523625e+01) ==> Suspected discontinuity encountered at r=9.20002071e-01 (|T^5| = 3.48646531e+01) ==> Suspected discontinuity encountered at r=9.30002071e-01 (|T^5| = 2.81050530e+01) ==> Suspected discontinuity encountered at r=9.40002071e-01 (|T^5| = 2.27072105e+01) ==> Suspected discontinuity encountered at r=9.50002071e-01 (|T^5| = 1.83873521e+01) ==> Suspected discontinuity encountered at r=9.60002071e-01 (|T^5| = 1.49203771e+01) ==> Suspected discontinuity encountered at r=9.70002071e-01 (|T^5| = 1.21364792e+01) ==> Suspected discontinuity encountered at r=9.80002071e-01 (|T^5| = 9.88779038e+00) ==> Suspected discontinuity encountered at r=9.90002071e-01 (|T^5| = 8.07685646e+00) ==> Suspected discontinuity encountered at r=1.00000207e+00 (|T^5| = 6.60820089e+00) ==> Suspected discontinuity encountered at r=1.01000207e+00 (|T^5| = 5.41770108e+00) ==> Suspected discontinuity encountered at r=1.02000207e+00 (|T^5| = 4.45077258e+00) ==> Suspected discontinuity encountered at r=1.03000207e+00 (|T^5| = 3.66306703e+00) ==> Suspected discontinuity encountered at r=1.04000207e+00 (|T^5| = 3.02006756e+00) ==> Suspected discontinuity encountered at r=1.05000207e+00 (|T^5| = 2.49476275e+00) ==> Suspected discontinuity encountered at r=1.06000207e+00 (|T^5| = 2.06451512e+00) ==> Suspected discontinuity encountered at r=1.07000207e+00 (|T^5| = 1.71117403e+00) ==> Suspected discontinuity encountered at r=1.08000207e+00 (|T^5| = 1.42104763e+00) ==> Suspected discontinuity encountered at r=1.09000207e+00 (|T^5| = 1.18187137e+00) ----------------------------------------------------------------------------------------------------- DIMER Og--Og ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.13999778e+00 -1.93304090e-02 33 66 none Cutoff separation: 1.11897000e+01 -5.33140460e-14 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -5.33140460e-14 yes 1st-Deriv 1.01270125e-05 ** NO ** 2nd-Deriv -6.33255620e-06 ** NO ** 3rd-Deriv 4.52433598e-06 ** NO ** C o n t i n u i t y Checking continuity for r = [1.57000,11.18970] at 962 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-OgOg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-OgOg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-OgOg.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-OgOg.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Os--Os ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.88000190e+00 -4.25836849e+00 34 68 none Cutoff separation: 1.02632000e+01 -1.72084456e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.72084456e-11 yes 1st-Deriv 2.43228069e-03 ** NO ** 2nd-Deriv -1.65823872e-03 ** NO ** 3rd-Deriv 1.29169065e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.44000,10.26320] at 883 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-OsOs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-OsOs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-OsOs.dat") ==> Suspected discontinuity encountered at r=1.46000095e+00 (|T^5| = 2.62869071e+00) ==> Suspected discontinuity encountered at r=1.47000095e+00 (|T^5| = 2.30964361e+00) ==> Suspected discontinuity encountered at r=1.48000095e+00 (|T^5| = 2.03131640e+00) ==> Suspected discontinuity encountered at r=1.49000095e+00 (|T^5| = 1.78789681e+00) ==> Suspected discontinuity encountered at r=1.50000095e+00 (|T^5| = 1.57509324e+00) ==> Suspected discontinuity encountered at r=1.51000095e+00 (|T^5| = 1.38871322e+00) ==> Suspected discontinuity encountered at r=1.52000095e+00 (|T^5| = 1.22543649e+00) ==> Suspected discontinuity encountered at r=1.53000095e+00 (|T^5| = 1.08224200e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-OsOs.dat") ==> Suspected discontinuity encountered at r=1.46000095e+00 (|T^5| = 3.41633758e+01) ==> Suspected discontinuity encountered at r=1.47000095e+00 (|T^5| = 2.97103175e+01) ==> Suspected discontinuity encountered at r=1.48000095e+00 (|T^5| = 2.60738375e+01) ==> Suspected discontinuity encountered at r=1.49000095e+00 (|T^5| = 2.26696439e+01) ==> Suspected discontinuity encountered at r=1.50000095e+00 (|T^5| = 1.99498473e+01) ==> Suspected discontinuity encountered at r=1.51000095e+00 (|T^5| = 1.74190338e+01) ==> Suspected discontinuity encountered at r=1.52000095e+00 (|T^5| = 1.52677361e+01) ==> Suspected discontinuity encountered at r=1.53000095e+00 (|T^5| = 1.34022145e+01) ==> Suspected discontinuity encountered at r=1.54000095e+00 (|T^5| = 1.17835001e+01) ==> Suspected discontinuity encountered at r=1.55000095e+00 (|T^5| = 1.03470473e+01) ==> Suspected discontinuity encountered at r=1.56000095e+00 (|T^5| = 9.09324930e+00) ==> Suspected discontinuity encountered at r=1.57000095e+00 (|T^5| = 8.01069396e+00) ==> Suspected discontinuity encountered at r=1.58000095e+00 (|T^5| = 7.06212866e+00) ==> Suspected discontinuity encountered at r=1.59000095e+00 (|T^5| = 6.22671590e+00) ==> Suspected discontinuity encountered at r=1.60000095e+00 (|T^5| = 5.48021119e+00) ==> Suspected discontinuity encountered at r=1.61000095e+00 (|T^5| = 4.86332271e+00) ==> Suspected discontinuity encountered at r=1.62000095e+00 (|T^5| = 4.27474954e+00) ==> Suspected discontinuity encountered at r=1.63000095e+00 (|T^5| = 3.80030729e+00) ==> Suspected discontinuity encountered at r=1.64000095e+00 (|T^5| = 3.35107867e+00) ==> Suspected discontinuity encountered at r=1.65000095e+00 (|T^5| = 2.96751281e+00) ==> Suspected discontinuity encountered at r=1.66000095e+00 (|T^5| = 2.64300618e+00) ==> Suspected discontinuity encountered at r=1.67000095e+00 (|T^5| = 2.33362403e+00) ==> Suspected discontinuity encountered at r=1.68000095e+00 (|T^5| = 2.07358552e+00) ==> Suspected discontinuity encountered at r=1.69000095e+00 (|T^5| = 1.83985283e+00) ==> Suspected discontinuity encountered at r=1.70000095e+00 (|T^5| = 1.63593099e+00) ==> Suspected discontinuity encountered at r=1.71000095e+00 (|T^5| = 1.48790328e+00) ==> Suspected discontinuity encountered at r=1.72000095e+00 (|T^5| = 1.25647230e+00) ==> Suspected discontinuity encountered at r=1.73000095e+00 (|T^5| = 1.16920908e+00) ==> Suspected discontinuity encountered at r=1.74000095e+00 (|T^5| = 1.03537476e+00) ==> Suspected discontinuity encountered at r=1.02300010e+01 (|T^5| = 2.31630648e+01) ----------------------------------------------------------------------------------------------------- DIMER P--P ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.13999634e+00 -5.02558864e+00 31 62 none Cutoff separation: 7.62609000e+00 -1.90979376e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.90979376e-11 yes 1st-Deriv 3.86318048e-03 ** NO ** 2nd-Deriv -3.54453461e-03 ** NO ** 3rd-Deriv 3.71579336e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.07000,7.62609] at 656 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-PP.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-PP.dat") ==> Suspected discontinuity encountered at r=1.08999817e+00 (|T^5| = 1.35179223e+00) ==> Suspected discontinuity encountered at r=1.09999817e+00 (|T^5| = 1.14752846e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-PP.dat") ==> Suspected discontinuity encountered at r=1.08999817e+00 (|T^5| = 2.22454400e+01) ==> Suspected discontinuity encountered at r=1.09999817e+00 (|T^5| = 1.87132931e+01) ==> Suspected discontinuity encountered at r=1.10999817e+00 (|T^5| = 1.57666952e+01) ==> Suspected discontinuity encountered at r=1.11999817e+00 (|T^5| = 1.33042358e+01) ==> Suspected discontinuity encountered at r=1.12999817e+00 (|T^5| = 1.12432769e+01) ==> Suspected discontinuity encountered at r=1.13999817e+00 (|T^5| = 9.51571504e+00) ==> Suspected discontinuity encountered at r=1.14999817e+00 (|T^5| = 8.06509433e+00) ==> Suspected discontinuity encountered at r=1.15999817e+00 (|T^5| = 6.84553318e+00) ==> Suspected discontinuity encountered at r=1.16999817e+00 (|T^5| = 5.81840322e+00) ==> Suspected discontinuity encountered at r=1.17999817e+00 (|T^5| = 4.95225504e+00) ==> Suspected discontinuity encountered at r=1.18999817e+00 (|T^5| = 4.22074163e+00) ==> Suspected discontinuity encountered at r=1.19999817e+00 (|T^5| = 3.60205361e+00) ==> Suspected discontinuity encountered at r=1.20999817e+00 (|T^5| = 3.07809144e+00) ==> Suspected discontinuity encountered at r=1.21999817e+00 (|T^5| = 2.63372052e+00) ==> Suspected discontinuity encountered at r=1.22999817e+00 (|T^5| = 2.25636586e+00) ==> Suspected discontinuity encountered at r=1.23999817e+00 (|T^5| = 1.93546399e+00) ==> Suspected discontinuity encountered at r=1.24999817e+00 (|T^5| = 1.66226149e+00) ==> Suspected discontinuity encountered at r=1.25999817e+00 (|T^5| = 1.42931799e+00) ==> Suspected discontinuity encountered at r=1.26999817e+00 (|T^5| = 1.23049396e+00) ==> Suspected discontinuity encountered at r=1.27999817e+00 (|T^5| = 1.06055215e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-PP.dat") ==> Suspected discontinuity encountered at r=1.08999817e+00 (|T^5| = 3.86397516e+02) ==> Suspected discontinuity encountered at r=1.09999817e+00 (|T^5| = 3.22113410e+02) ==> Suspected discontinuity encountered at r=1.10999817e+00 (|T^5| = 2.68930683e+02) ==> Suspected discontinuity encountered at r=1.11999817e+00 (|T^5| = 2.24899904e+02) ==> Suspected discontinuity encountered at r=1.12999817e+00 (|T^5| = 1.88451800e+02) ==> Suspected discontinuity encountered at r=1.13999817e+00 (|T^5| = 1.58037250e+02) ==> Suspected discontinuity encountered at r=1.14999817e+00 (|T^5| = 1.32809143e+02) ==> Suspected discontinuity encountered at r=1.15999817e+00 (|T^5| = 1.11788837e+02) ==> Suspected discontinuity encountered at r=1.16999817e+00 (|T^5| = 9.41549847e+01) ==> Suspected discontinuity encountered at r=1.17999817e+00 (|T^5| = 7.95144043e+01) ==> Suspected discontinuity encountered at r=1.18999817e+00 (|T^5| = 6.71599304e+01) ==> Suspected discontinuity encountered at r=1.19999817e+00 (|T^5| = 5.68697219e+01) ==> Suspected discontinuity encountered at r=1.20999817e+00 (|T^5| = 4.81857794e+01) ==> Suspected discontinuity encountered at r=1.21999817e+00 (|T^5| = 4.09045922e+01) ==> Suspected discontinuity encountered at r=1.22999817e+00 (|T^5| = 3.47404397e+01) ==> Suspected discontinuity encountered at r=1.23999817e+00 (|T^5| = 2.95744309e+01) ==> Suspected discontinuity encountered at r=1.24999817e+00 (|T^5| = 2.52064342e+01) ==> Suspected discontinuity encountered at r=1.25999817e+00 (|T^5| = 2.14810184e+01) ==> Suspected discontinuity encountered at r=1.26999817e+00 (|T^5| = 1.83699190e+01) ==> Suspected discontinuity encountered at r=1.27999817e+00 (|T^5| = 1.56952183e+01) ==> Suspected discontinuity encountered at r=1.28999817e+00 (|T^5| = 1.34448124e+01) ==> Suspected discontinuity encountered at r=1.29999817e+00 (|T^5| = 1.15267125e+01) ==> Suspected discontinuity encountered at r=1.30999817e+00 (|T^5| = 9.89015351e+00) ==> Suspected discontinuity encountered at r=1.31999817e+00 (|T^5| = 8.50398918e+00) ==> Suspected discontinuity encountered at r=1.32999817e+00 (|T^5| = 7.30470776e+00) ==> Suspected discontinuity encountered at r=1.33999817e+00 (|T^5| = 6.30264012e+00) ==> Suspected discontinuity encountered at r=1.34999817e+00 (|T^5| = 5.42712981e+00) ==> Suspected discontinuity encountered at r=1.35999817e+00 (|T^5| = 4.68497810e+00) ==> Suspected discontinuity encountered at r=1.36999817e+00 (|T^5| = 4.04990509e+00) ==> Suspected discontinuity encountered at r=1.37999817e+00 (|T^5| = 3.50063959e+00) ==> Suspected discontinuity encountered at r=1.38999817e+00 (|T^5| = 3.03173285e+00) ==> Suspected discontinuity encountered at r=1.39999817e+00 (|T^5| = 2.62974307e+00) ==> Suspected discontinuity encountered at r=1.40999817e+00 (|T^5| = 2.27795213e+00) ==> Suspected discontinuity encountered at r=1.41999817e+00 (|T^5| = 1.98051008e+00) ==> Suspected discontinuity encountered at r=1.42999817e+00 (|T^5| = 1.72150459e+00) ==> Suspected discontinuity encountered at r=1.43999817e+00 (|T^5| = 1.49809679e+00) ==> Suspected discontinuity encountered at r=1.44999817e+00 (|T^5| = 1.30375427e+00) ==> Suspected discontinuity encountered at r=1.45999817e+00 (|T^5| = 1.13792049e+00) ----------------------------------------------------------------------------------------------------- DIMER Pa--Pa ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.99999453e+00 -1.16837219e+00 34 68 none Cutoff separation: 1.42544000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 4.80494353e-04 ** NO ** 2nd-Deriv -2.35862841e-04 ** NO ** 3rd-Deriv 1.32248493e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [2.00000,14.25440] at 1226 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-PaPa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-PaPa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-PaPa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-PaPa.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Pb--Pb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.91999522e+00 -8.58149359e-01 34 68 none Cutoff separation: 1.04057000e+01 -3.78060712e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -3.78060712e-12 yes 1st-Deriv 4.83448232e-04 ** NO ** 2nd-Deriv -3.25083425e-04 ** NO ** 3rd-Deriv 2.49757056e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.46000,10.40570] at 895 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-PbPb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-PbPb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-PbPb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-PbPb.dat") ==> Suspected discontinuity encountered at r=1.47999761e+00 (|T^5| = 6.19279628e+00) ==> Suspected discontinuity encountered at r=1.48999761e+00 (|T^5| = 5.40294198e+00) ==> Suspected discontinuity encountered at r=1.49999761e+00 (|T^5| = 4.74164573e+00) ==> Suspected discontinuity encountered at r=1.50999761e+00 (|T^5| = 4.13020081e+00) ==> Suspected discontinuity encountered at r=1.51999761e+00 (|T^5| = 3.64218725e+00) ==> Suspected discontinuity encountered at r=1.52999761e+00 (|T^5| = 3.19099608e+00) ==> Suspected discontinuity encountered at r=1.53999761e+00 (|T^5| = 2.79240982e+00) ==> Suspected discontinuity encountered at r=1.54999761e+00 (|T^5| = 2.46381966e+00) ==> Suspected discontinuity encountered at r=1.55999761e+00 (|T^5| = 2.16300820e+00) ==> Suspected discontinuity encountered at r=1.56999761e+00 (|T^5| = 1.90867345e+00) ==> Suspected discontinuity encountered at r=1.57999761e+00 (|T^5| = 1.67388268e+00) ==> Suspected discontinuity encountered at r=1.58999761e+00 (|T^5| = 1.48167936e+00) ==> Suspected discontinuity encountered at r=1.59999761e+00 (|T^5| = 1.30913047e+00) ==> Suspected discontinuity encountered at r=1.60999761e+00 (|T^5| = 1.14760805e+00) ==> Suspected discontinuity encountered at r=1.61999761e+00 (|T^5| = 1.02442418e+00) ----------------------------------------------------------------------------------------------------- DIMER Pd--Pd ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.78000175e+00 -1.36963148e+00 34 68 none Cutoff separation: 9.90679000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 8.10469740e-04 ** NO ** 2nd-Deriv -5.72427523e-04 ** NO ** 3rd-Deriv 4.61921466e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.39000,9.90679] at 852 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-PdPd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-PdPd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-PdPd.dat") ==> Suspected discontinuity encountered at r=1.41000088e+00 (|T^5| = 1.07048148e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-PdPd.dat") ==> Suspected discontinuity encountered at r=1.41000088e+00 (|T^5| = 1.43898874e+01) ==> Suspected discontinuity encountered at r=1.42000088e+00 (|T^5| = 1.24770981e+01) ==> Suspected discontinuity encountered at r=1.43000088e+00 (|T^5| = 1.08793137e+01) ==> Suspected discontinuity encountered at r=1.44000088e+00 (|T^5| = 9.44490319e+00) ==> Suspected discontinuity encountered at r=1.45000088e+00 (|T^5| = 8.23291204e+00) ==> Suspected discontinuity encountered at r=1.46000088e+00 (|T^5| = 7.17552638e+00) ==> Suspected discontinuity encountered at r=1.47000088e+00 (|T^5| = 6.27852862e+00) ==> Suspected discontinuity encountered at r=1.48000088e+00 (|T^5| = 5.45899899e+00) ==> Suspected discontinuity encountered at r=1.49000088e+00 (|T^5| = 4.79364812e+00) ==> Suspected discontinuity encountered at r=1.50000088e+00 (|T^5| = 4.17881008e+00) ==> Suspected discontinuity encountered at r=1.51000088e+00 (|T^5| = 3.67849848e+00) ==> Suspected discontinuity encountered at r=1.52000088e+00 (|T^5| = 3.20673002e+00) ==> Suspected discontinuity encountered at r=1.53000088e+00 (|T^5| = 2.82555345e+00) ==> Suspected discontinuity encountered at r=1.54000088e+00 (|T^5| = 2.47364282e+00) ==> Suspected discontinuity encountered at r=1.55000088e+00 (|T^5| = 2.17908099e+00) ==> Suspected discontinuity encountered at r=1.56000088e+00 (|T^5| = 1.91643807e+00) ==> Suspected discontinuity encountered at r=1.57000088e+00 (|T^5| = 1.68201853e+00) ==> Suspected discontinuity encountered at r=1.58000088e+00 (|T^5| = 1.48841761e+00) ==> Suspected discontinuity encountered at r=1.59000088e+00 (|T^5| = 1.30769527e+00) ==> Suspected discontinuity encountered at r=1.60000088e+00 (|T^5| = 1.15638113e+00) ==> Suspected discontinuity encountered at r=1.61000088e+00 (|T^5| = 1.02069742e+00) ----------------------------------------------------------------------------------------------------- DIMER Pm--Pm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.98000348e+00 -3.23817537e+00 34 68 none Cutoff separation: 1.41831000e+01 -8.44428520e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -8.44428520e-12 yes 1st-Deriv 1.33843191e-03 ** NO ** 2nd-Deriv -6.60299948e-04 ** NO ** 3rd-Deriv 3.72189687e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.99000,14.18310] at 1220 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-PmPm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-PmPm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-PmPm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-PmPm.dat") ==> Suspected discontinuity encountered at r=2.01000174e+00 (|T^5| = 2.08904192e+00) ==> Suspected discontinuity encountered at r=2.02000174e+00 (|T^5| = 1.91359716e+00) ==> Suspected discontinuity encountered at r=2.03000174e+00 (|T^5| = 1.85853497e+00) ==> Suspected discontinuity encountered at r=2.04000174e+00 (|T^5| = 1.46344759e+00) ==> Suspected discontinuity encountered at r=2.05000174e+00 (|T^5| = 1.57003405e+00) ==> Suspected discontinuity encountered at r=2.06000174e+00 (|T^5| = 1.17860173e+00) ==> Suspected discontinuity encountered at r=2.07000174e+00 (|T^5| = 1.30766727e+00) ==> Suspected discontinuity encountered at r=2.08000174e+00 (|T^5| = 1.02725827e+00) ==> Suspected discontinuity encountered at r=1.41500017e+01 (|T^5| = 1.66988253e+01) ----------------------------------------------------------------------------------------------------- DIMER Po--Po ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.80000403e+00 -1.89767543e+00 34 68 none Cutoff separation: 9.97807000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.11491357e-03 ** NO ** 2nd-Deriv -7.81878694e-04 ** NO ** 3rd-Deriv 6.26154395e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.40000,9.97807] at 858 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-PoPo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-PoPo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-PoPo.dat") ==> Suspected discontinuity encountered at r=1.42000201e+00 (|T^5| = 1.41388197e+00) ==> Suspected discontinuity encountered at r=1.43000201e+00 (|T^5| = 1.23787716e+00) ==> Suspected discontinuity encountered at r=1.44000201e+00 (|T^5| = 1.08473402e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-PoPo.dat") ==> Suspected discontinuity encountered at r=1.42000201e+00 (|T^5| = 1.88860085e+01) ==> Suspected discontinuity encountered at r=1.43000201e+00 (|T^5| = 1.63988360e+01) ==> Suspected discontinuity encountered at r=1.44000201e+00 (|T^5| = 1.42673188e+01) ==> Suspected discontinuity encountered at r=1.45000201e+00 (|T^5| = 1.24411638e+01) ==> Suspected discontinuity encountered at r=1.46000201e+00 (|T^5| = 1.08305702e+01) ==> Suspected discontinuity encountered at r=1.47000201e+00 (|T^5| = 9.47106745e+00) ==> Suspected discontinuity encountered at r=1.48000201e+00 (|T^5| = 8.25878486e+00) ==> Suspected discontinuity encountered at r=1.49000201e+00 (|T^5| = 7.22746862e+00) ==> Suspected discontinuity encountered at r=1.50000201e+00 (|T^5| = 6.31894768e+00) ==> Suspected discontinuity encountered at r=1.51000201e+00 (|T^5| = 5.54535815e+00) ==> Suspected discontinuity encountered at r=1.52000201e+00 (|T^5| = 4.84961377e+00) ==> Suspected discontinuity encountered at r=1.53000201e+00 (|T^5| = 4.26343220e+00) ==> Suspected discontinuity encountered at r=1.54000201e+00 (|T^5| = 3.73626940e+00) ==> Suspected discontinuity encountered at r=1.55000201e+00 (|T^5| = 3.29247278e+00) ==> Suspected discontinuity encountered at r=1.56000201e+00 (|T^5| = 2.88689558e+00) ==> Suspected discontinuity encountered at r=1.57000201e+00 (|T^5| = 2.54817463e+00) ==> Suspected discontinuity encountered at r=1.58000201e+00 (|T^5| = 2.24557410e+00) ==> Suspected discontinuity encountered at r=1.59000201e+00 (|T^5| = 1.96962469e+00) ==> Suspected discontinuity encountered at r=1.60000201e+00 (|T^5| = 1.75329196e+00) ==> Suspected discontinuity encountered at r=1.61000201e+00 (|T^5| = 1.53727956e+00) ==> Suspected discontinuity encountered at r=1.62000201e+00 (|T^5| = 1.36089230e+00) ==> Suspected discontinuity encountered at r=1.63000201e+00 (|T^5| = 1.20613415e+00) ==> Suspected discontinuity encountered at r=1.64000201e+00 (|T^5| = 1.06587482e+00) ----------------------------------------------------------------------------------------------------- DIMER Pr--Pr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.06000135e+00 -1.29819131e+00 34 68 none Cutoff separation: 1.44682000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 5.26002175e-04 ** NO ** 2nd-Deriv -2.54385474e-04 ** NO ** 3rd-Deriv 1.40531083e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [2.03000,14.46820] at 1244 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-PrPr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-PrPr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-PrPr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-PrPr.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Pt--Pt ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.71999494e+00 -3.13703428e+00 32 64 none Cutoff separation: 9.69297999e+00 -1.38447686e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.38447686e-11 yes 1st-Deriv 1.89722996e-03 ** NO ** 2nd-Deriv -1.36955289e-03 ** NO ** 3rd-Deriv 1.12957676e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.36000,9.69298] at 834 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-PtPt.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-PtPt.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-PtPt.dat") ==> Suspected discontinuity encountered at r=1.37999747e+00 (|T^5| = 2.83585511e+00) ==> Suspected discontinuity encountered at r=1.38999747e+00 (|T^5| = 2.47334932e+00) ==> Suspected discontinuity encountered at r=1.39999747e+00 (|T^5| = 2.15922258e+00) ==> Suspected discontinuity encountered at r=1.40999747e+00 (|T^5| = 1.88682376e+00) ==> Suspected discontinuity encountered at r=1.41999747e+00 (|T^5| = 1.65037394e+00) ==> Suspected discontinuity encountered at r=1.42999747e+00 (|T^5| = 1.44489604e+00) ==> Suspected discontinuity encountered at r=1.43999747e+00 (|T^5| = 1.26615002e+00) ==> Suspected discontinuity encountered at r=1.44999747e+00 (|T^5| = 1.11055518e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-PtPt.dat") ==> Suspected discontinuity encountered at r=1.37999747e+00 (|T^5| = 3.89425806e+01) ==> Suspected discontinuity encountered at r=1.38999747e+00 (|T^5| = 3.36909482e+01) ==> Suspected discontinuity encountered at r=1.39999747e+00 (|T^5| = 2.92325932e+01) ==> Suspected discontinuity encountered at r=1.40999747e+00 (|T^5| = 2.53632532e+01) ==> Suspected discontinuity encountered at r=1.41999747e+00 (|T^5| = 2.19945913e+01) ==> Suspected discontinuity encountered at r=1.42999747e+00 (|T^5| = 1.91819755e+01) ==> Suspected discontinuity encountered at r=1.43999747e+00 (|T^5| = 1.66303406e+01) ==> Suspected discontinuity encountered at r=1.44999747e+00 (|T^5| = 1.45269491e+01) ==> Suspected discontinuity encountered at r=1.45999747e+00 (|T^5| = 1.26574075e+01) ==> Suspected discontinuity encountered at r=1.46999747e+00 (|T^5| = 1.10387648e+01) ==> Suspected discontinuity encountered at r=1.47999747e+00 (|T^5| = 9.63934025e+00) ==> Suspected discontinuity encountered at r=1.48999747e+00 (|T^5| = 8.44938702e+00) ==> Suspected discontinuity encountered at r=1.49999747e+00 (|T^5| = 7.36816626e+00) ==> Suspected discontinuity encountered at r=1.50999747e+00 (|T^5| = 6.47662710e+00) ==> Suspected discontinuity encountered at r=1.51999747e+00 (|T^5| = 5.65004756e+00) ==> Suspected discontinuity encountered at r=1.52999747e+00 (|T^5| = 4.99183796e+00) ==> Suspected discontinuity encountered at r=1.53999747e+00 (|T^5| = 4.34860944e+00) ==> Suspected discontinuity encountered at r=1.54999747e+00 (|T^5| = 3.85189334e+00) ==> Suspected discontinuity encountered at r=1.55999747e+00 (|T^5| = 3.36338943e+00) ==> Suspected discontinuity encountered at r=1.56999747e+00 (|T^5| = 2.97913777e+00) ==> Suspected discontinuity encountered at r=1.57999747e+00 (|T^5| = 2.61189450e+00) ==> Suspected discontinuity encountered at r=1.58999747e+00 (|T^5| = 2.31533311e+00) ==> Suspected discontinuity encountered at r=1.59999747e+00 (|T^5| = 2.03072744e+00) ==> Suspected discontinuity encountered at r=1.60999747e+00 (|T^5| = 1.79845606e+00) ==> Suspected discontinuity encountered at r=1.61999747e+00 (|T^5| = 1.59351467e+00) ==> Suspected discontinuity encountered at r=1.62999747e+00 (|T^5| = 1.40341731e+00) ==> Suspected discontinuity encountered at r=1.63999747e+00 (|T^5| = 1.24600330e+00) ==> Suspected discontinuity encountered at r=1.64999747e+00 (|T^5| = 1.09758846e+00) ==> Suspected discontinuity encountered at r=9.65999747e+00 (|T^5| = 2.30919264e+01) ----------------------------------------------------------------------------------------------------- DIMER Pu--Pu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.73999865e+00 -4.68551886e-01 35 70 none Cutoff separation: 1.33278000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.06096392e-04 ** NO ** 2nd-Deriv -1.08201118e-04 ** NO ** 3rd-Deriv 6.48877164e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.87000,13.32780] at 1146 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-PuPu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-PuPu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-PuPu.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-PuPu.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ra--Ra ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.41999738e+00 -1.70833050e+00 34 68 none Cutoff separation: 1.57511000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 6.35800682e-04 ** NO ** 2nd-Deriv -2.82444125e-04 ** NO ** 3rd-Deriv 1.43306205e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [2.21000,15.75110] at 1355 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-RaRa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-RaRa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-RaRa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-RaRa.dat") ==> Suspected discontinuity encountered at r=1.57199987e+01 (|T^5| = 3.75052893e+00) ----------------------------------------------------------------------------------------------------- DIMER Rb--Rb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.39999510e+00 -4.67807822e-01 34 68 none Cutoff separation: 1.56798000e+01 -1.18508458e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.18508458e-12 yes 1st-Deriv 1.74900224e-04 ** NO ** 2nd-Deriv -7.80487574e-05 ** NO ** 3rd-Deriv 3.97941938e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [2.20000,15.67980] at 1348 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-RbRb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-RbRb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-RbRb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-RbRb.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Re--Re ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.01999537e+00 -4.43437653e+00 34 68 none Cutoff separation: 1.07621000e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.41537261e-03 ** NO ** 2nd-Deriv -1.57055864e-03 ** NO ** 3rd-Deriv 1.16592206e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.51000,10.76210] at 926 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ReRe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ReRe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ReRe.dat") ==> Suspected discontinuity encountered at r=1.52999768e+00 (|T^5| = 1.99252887e+00) ==> Suspected discontinuity encountered at r=1.53999768e+00 (|T^5| = 1.76115282e+00) ==> Suspected discontinuity encountered at r=1.54999768e+00 (|T^5| = 1.55787651e+00) ==> Suspected discontinuity encountered at r=1.55999768e+00 (|T^5| = 1.37907288e+00) ==> Suspected discontinuity encountered at r=1.56999768e+00 (|T^5| = 1.22184429e+00) ==> Suspected discontinuity encountered at r=1.57999768e+00 (|T^5| = 1.08327701e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ReRe.dat") ==> Suspected discontinuity encountered at r=1.52999768e+00 (|T^5| = 2.46936638e+01) ==> Suspected discontinuity encountered at r=1.53999768e+00 (|T^5| = 2.17104575e+01) ==> Suspected discontinuity encountered at r=1.54999768e+00 (|T^5| = 1.89840736e+01) ==> Suspected discontinuity encountered at r=1.55999768e+00 (|T^5| = 1.67973598e+01) ==> Suspected discontinuity encountered at r=1.56999768e+00 (|T^5| = 1.47448535e+01) ==> Suspected discontinuity encountered at r=1.57999768e+00 (|T^5| = 1.29658460e+01) ==> Suspected discontinuity encountered at r=1.58999768e+00 (|T^5| = 1.14958830e+01) ==> Suspected discontinuity encountered at r=1.59999768e+00 (|T^5| = 1.00949989e+01) ==> Suspected discontinuity encountered at r=1.60999768e+00 (|T^5| = 8.91742698e+00) ==> Suspected discontinuity encountered at r=1.61999768e+00 (|T^5| = 7.90412643e+00) ==> Suspected discontinuity encountered at r=1.62999768e+00 (|T^5| = 6.98098061e+00) ==> Suspected discontinuity encountered at r=1.63999768e+00 (|T^5| = 6.17642974e+00) ==> Suspected discontinuity encountered at r=1.64999768e+00 (|T^5| = 5.46282926e+00) ==> Suspected discontinuity encountered at r=1.65999768e+00 (|T^5| = 4.87104338e+00) ==> Suspected discontinuity encountered at r=1.66999768e+00 (|T^5| = 4.27354217e+00) ==> Suspected discontinuity encountered at r=1.67999768e+00 (|T^5| = 3.85080162e+00) ==> Suspected discontinuity encountered at r=1.68999768e+00 (|T^5| = 3.36756897e+00) ==> Suspected discontinuity encountered at r=1.69999768e+00 (|T^5| = 3.01537093e+00) ==> Suspected discontinuity encountered at r=1.70999768e+00 (|T^5| = 2.74184917e+00) ==> Suspected discontinuity encountered at r=1.71999768e+00 (|T^5| = 2.31486222e+00) ==> Suspected discontinuity encountered at r=1.72999768e+00 (|T^5| = 2.15072035e+00) ==> Suspected discontinuity encountered at r=1.73999768e+00 (|T^5| = 1.90777784e+00) ==> Suspected discontinuity encountered at r=1.74999768e+00 (|T^5| = 1.67846770e+00) ==> Suspected discontinuity encountered at r=1.75999768e+00 (|T^5| = 1.51921284e+00) ==> Suspected discontinuity encountered at r=1.76999768e+00 (|T^5| = 1.34144753e+00) ==> Suspected discontinuity encountered at r=1.77999768e+00 (|T^5| = 1.21251856e+00) ==> Suspected discontinuity encountered at r=1.78999768e+00 (|T^5| = 1.06824441e+00) ==> Suspected discontinuity encountered at r=1.07299977e+01 (|T^5| = 4.07294990e+01) ----------------------------------------------------------------------------------------------------- DIMER Rf--Rf ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.13999778e+00 -3.02182087e+00 33 66 none Cutoff separation: 1.11897000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.58310165e-03 ** NO ** 2nd-Deriv -9.89990214e-04 ** NO ** 3rd-Deriv 7.06980392e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.57000,11.18970] at 962 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-RfRf.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-RfRf.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-RfRf.dat") ==> Suspected discontinuity encountered at r=1.58999889e+00 (|T^5| = 1.04568820e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-RfRf.dat") ==> Suspected discontinuity encountered at r=1.58999889e+00 (|T^5| = 1.24883067e+01) ==> Suspected discontinuity encountered at r=1.59999889e+00 (|T^5| = 1.09929010e+01) ==> Suspected discontinuity encountered at r=1.60999889e+00 (|T^5| = 9.70141560e+00) ==> Suspected discontinuity encountered at r=1.61999889e+00 (|T^5| = 8.60775340e+00) ==> Suspected discontinuity encountered at r=1.62999889e+00 (|T^5| = 7.57553279e+00) ==> Suspected discontinuity encountered at r=1.63999889e+00 (|T^5| = 6.72747043e+00) ==> Suspected discontinuity encountered at r=1.64999889e+00 (|T^5| = 5.94546172e+00) ==> Suspected discontinuity encountered at r=1.65999889e+00 (|T^5| = 5.29960797e+00) ==> Suspected discontinuity encountered at r=1.66999889e+00 (|T^5| = 4.65019227e+00) ==> Suspected discontinuity encountered at r=1.67999889e+00 (|T^5| = 4.18428024e+00) ==> Suspected discontinuity encountered at r=1.68999889e+00 (|T^5| = 3.66079219e+00) ==> Suspected discontinuity encountered at r=1.69999889e+00 (|T^5| = 3.30270074e+00) ==> Suspected discontinuity encountered at r=1.70999889e+00 (|T^5| = 2.94268057e+00) ==> Suspected discontinuity encountered at r=1.71999889e+00 (|T^5| = 2.56101020e+00) ==> Suspected discontinuity encountered at r=1.72999889e+00 (|T^5| = 2.31325320e+00) ==> Suspected discontinuity encountered at r=1.73999889e+00 (|T^5| = 2.08479682e+00) ==> Suspected discontinuity encountered at r=1.74999889e+00 (|T^5| = 1.82448945e+00) ==> Suspected discontinuity encountered at r=1.75999889e+00 (|T^5| = 1.65115141e+00) ==> Suspected discontinuity encountered at r=1.76999889e+00 (|T^5| = 1.47037161e+00) ==> Suspected discontinuity encountered at r=1.77999889e+00 (|T^5| = 1.29595169e+00) ==> Suspected discontinuity encountered at r=1.78999889e+00 (|T^5| = 1.18971207e+00) ==> Suspected discontinuity encountered at r=1.79999889e+00 (|T^5| = 1.03880665e+00) ----------------------------------------------------------------------------------------------------- DIMER Rg--Rg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.41999450e+00 -2.07319394e+00 33 66 none Cutoff separation: 8.62390000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.40926788e-03 ** NO ** 2nd-Deriv -1.14342430e-03 ** NO ** 3rd-Deriv 1.05985911e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.21000,8.62390] at 742 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-RgRg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-RgRg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-RgRg.dat") ==> Suspected discontinuity encountered at r=1.22999725e+00 (|T^5| = 4.07475515e+00) ==> Suspected discontinuity encountered at r=1.23999725e+00 (|T^5| = 3.49540551e+00) ==> Suspected discontinuity encountered at r=1.24999725e+00 (|T^5| = 3.00215106e+00) ==> Suspected discontinuity encountered at r=1.25999725e+00 (|T^5| = 2.58157176e+00) ==> Suspected discontinuity encountered at r=1.26999725e+00 (|T^5| = 2.22259087e+00) ==> Suspected discontinuity encountered at r=1.27999725e+00 (|T^5| = 1.91573705e+00) ==> Suspected discontinuity encountered at r=1.28999725e+00 (|T^5| = 1.65316472e+00) ==> Suspected discontinuity encountered at r=1.29999725e+00 (|T^5| = 1.42817786e+00) ==> Suspected discontinuity encountered at r=1.30999725e+00 (|T^5| = 1.23521689e+00) ==> Suspected discontinuity encountered at r=1.31999725e+00 (|T^5| = 1.06947239e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-RgRg.dat") ==> Suspected discontinuity encountered at r=1.22999725e+00 (|T^5| = 6.27660747e+01) ==> Suspected discontinuity encountered at r=1.23999725e+00 (|T^5| = 5.33814150e+01) ==> Suspected discontinuity encountered at r=1.24999725e+00 (|T^5| = 4.54800688e+01) ==> Suspected discontinuity encountered at r=1.25999725e+00 (|T^5| = 3.88269139e+01) ==> Suspected discontinuity encountered at r=1.26999725e+00 (|T^5| = 3.31290620e+01) ==> Suspected discontinuity encountered at r=1.27999725e+00 (|T^5| = 2.83699823e+01) ==> Suspected discontinuity encountered at r=1.28999725e+00 (|T^5| = 2.42661562e+01) ==> Suspected discontinuity encountered at r=1.29999725e+00 (|T^5| = 2.08132169e+01) ==> Suspected discontinuity encountered at r=1.30999725e+00 (|T^5| = 1.78669440e+01) ==> Suspected discontinuity encountered at r=1.31999725e+00 (|T^5| = 1.53482065e+01) ==> Suspected discontinuity encountered at r=1.32999725e+00 (|T^5| = 1.32035910e+01) ==> Suspected discontinuity encountered at r=1.33999725e+00 (|T^5| = 1.13752561e+01) ==> Suspected discontinuity encountered at r=1.34999725e+00 (|T^5| = 9.80704407e+00) ==> Suspected discontinuity encountered at r=1.35999725e+00 (|T^5| = 8.45969475e+00) ==> Suspected discontinuity encountered at r=1.36999725e+00 (|T^5| = 7.31805588e+00) ==> Suspected discontinuity encountered at r=1.37999725e+00 (|T^5| = 6.32338395e+00) ==> Suspected discontinuity encountered at r=1.38999725e+00 (|T^5| = 5.47848803e+00) ==> Suspected discontinuity encountered at r=1.39999725e+00 (|T^5| = 4.74747440e+00) ==> Suspected discontinuity encountered at r=1.40999725e+00 (|T^5| = 4.11737658e+00) ==> Suspected discontinuity encountered at r=1.41999725e+00 (|T^5| = 3.58248211e+00) ==> Suspected discontinuity encountered at r=1.42999725e+00 (|T^5| = 3.10657460e+00) ==> Suspected discontinuity encountered at r=1.43999725e+00 (|T^5| = 2.70703136e+00) ==> Suspected discontinuity encountered at r=1.44999725e+00 (|T^5| = 2.36053249e+00) ==> Suspected discontinuity encountered at r=1.45999725e+00 (|T^5| = 2.05206396e+00) ==> Suspected discontinuity encountered at r=1.46999725e+00 (|T^5| = 1.79610667e+00) ==> Suspected discontinuity encountered at r=1.47999725e+00 (|T^5| = 1.56698728e+00) ==> Suspected discontinuity encountered at r=1.48999725e+00 (|T^5| = 1.36887029e+00) ==> Suspected discontinuity encountered at r=1.49999725e+00 (|T^5| = 1.19978969e+00) ==> Suspected discontinuity encountered at r=1.50999725e+00 (|T^5| = 1.04928392e+00) ----------------------------------------------------------------------------------------------------- DIMER Rh--Rh ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.83999735e+00 -2.40347114e+00 34 68 none Cutoff separation: 1.01206000e+01 -1.29324572e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.29324572e-11 yes 1st-Deriv 1.39218214e-03 ** NO ** 2nd-Deriv -9.62511541e-04 ** NO ** 3rd-Deriv 7.60315640e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.42000,10.12060] at 871 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-RhRh.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-RhRh.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-RhRh.dat") ==> Suspected discontinuity encountered at r=1.43999868e+00 (|T^5| = 1.62893169e+00) ==> Suspected discontinuity encountered at r=1.44999868e+00 (|T^5| = 1.42877707e+00) ==> Suspected discontinuity encountered at r=1.45999868e+00 (|T^5| = 1.25432265e+00) ==> Suspected discontinuity encountered at r=1.46999868e+00 (|T^5| = 1.10213599e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-RhRh.dat") ==> Suspected discontinuity encountered at r=1.43999868e+00 (|T^5| = 2.14458682e+01) ==> Suspected discontinuity encountered at r=1.44999868e+00 (|T^5| = 1.86623726e+01) ==> Suspected discontinuity encountered at r=1.45999868e+00 (|T^5| = 1.62966030e+01) ==> Suspected discontinuity encountered at r=1.46999868e+00 (|T^5| = 1.41965467e+01) ==> Suspected discontinuity encountered at r=1.47999868e+00 (|T^5| = 1.24014872e+01) ==> Suspected discontinuity encountered at r=1.48999868e+00 (|T^5| = 1.08670110e+01) ==> Suspected discontinuity encountered at r=1.49999868e+00 (|T^5| = 9.48461911e+00) ==> Suspected discontinuity encountered at r=1.50999868e+00 (|T^5| = 8.32027965e+00) ==> Suspected discontinuity encountered at r=1.51999868e+00 (|T^5| = 7.28830422e+00) ==> Suspected discontinuity encountered at r=1.52999868e+00 (|T^5| = 6.39981818e+00) ==> Suspected discontinuity encountered at r=1.53999868e+00 (|T^5| = 5.62142925e+00) ==> Suspected discontinuity encountered at r=1.54999868e+00 (|T^5| = 4.91849617e+00) ==> Suspected discontinuity encountered at r=1.55999868e+00 (|T^5| = 4.36997660e+00) ==> Suspected discontinuity encountered at r=1.56999868e+00 (|T^5| = 3.79842222e+00) ==> Suspected discontinuity encountered at r=1.57999868e+00 (|T^5| = 3.38349487e+00) ==> Suspected discontinuity encountered at r=1.58999868e+00 (|T^5| = 2.96010091e+00) ==> Suspected discontinuity encountered at r=1.59999868e+00 (|T^5| = 2.62725027e+00) ==> Suspected discontinuity encountered at r=1.60999868e+00 (|T^5| = 2.31068636e+00) ==> Suspected discontinuity encountered at r=1.61999868e+00 (|T^5| = 2.04400154e+00) ==> Suspected discontinuity encountered at r=1.62999868e+00 (|T^5| = 1.81281148e+00) ==> Suspected discontinuity encountered at r=1.63999868e+00 (|T^5| = 1.59793128e+00) ==> Suspected discontinuity encountered at r=1.64999868e+00 (|T^5| = 1.42054539e+00) ==> Suspected discontinuity encountered at r=1.65999868e+00 (|T^5| = 1.25449998e+00) ==> Suspected discontinuity encountered at r=1.66999868e+00 (|T^5| = 1.11509124e+00) ==> Suspected discontinuity encountered at r=1.00899987e+01 (|T^5| = 7.16273012e+00) ----------------------------------------------------------------------------------------------------- DIMER Rn--Rn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.00000432e+00 -2.14782098e-02 34 68 none Cutoff separation: 1.06908000e+01 -2.10047230e-16 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.10047230e-16 yes 1st-Deriv 1.17774503e-05 ** NO ** 2nd-Deriv -7.70827539e-06 ** NO ** 3rd-Deriv 5.76422954e-06 ** NO ** C o n t i n u i t y Checking continuity for r = [1.50000,10.69080] at 920 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-RnRn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-RnRn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-RnRn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-RnRn.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ru--Ru ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.91999522e+00 -1.95980475e+00 34 68 none Cutoff separation: 1.04057000e+01 -3.36933476e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -3.36933476e-12 yes 1st-Deriv 1.10407836e-03 ** NO ** 2nd-Deriv -7.42411598e-04 ** NO ** 3rd-Deriv 5.70384460e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.46000,10.40570] at 895 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-RuRu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-RuRu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-RuRu.dat") ==> Suspected discontinuity encountered at r=1.47999761e+00 (|T^5| = 1.10325012e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-RuRu.dat") ==> Suspected discontinuity encountered at r=1.47999761e+00 (|T^5| = 1.41056056e+01) ==> Suspected discontinuity encountered at r=1.48999761e+00 (|T^5| = 1.23623565e+01) ==> Suspected discontinuity encountered at r=1.49999761e+00 (|T^5| = 1.07998379e+01) ==> Suspected discontinuity encountered at r=1.50999761e+00 (|T^5| = 9.47683136e+00) ==> Suspected discontinuity encountered at r=1.51999761e+00 (|T^5| = 8.27522310e+00) ==> Suspected discontinuity encountered at r=1.52999761e+00 (|T^5| = 7.30845245e+00) ==> Suspected discontinuity encountered at r=1.53999761e+00 (|T^5| = 6.37156994e+00) ==> Suspected discontinuity encountered at r=1.54999761e+00 (|T^5| = 5.63220998e+00) ==> Suspected discontinuity encountered at r=1.55999761e+00 (|T^5| = 4.93770534e+00) ==> Suspected discontinuity encountered at r=1.56999761e+00 (|T^5| = 4.35160935e+00) ==> Suspected discontinuity encountered at r=1.57999761e+00 (|T^5| = 3.82914765e+00) ==> Suspected discontinuity encountered at r=1.58999761e+00 (|T^5| = 3.38935130e+00) ==> Suspected discontinuity encountered at r=1.59999761e+00 (|T^5| = 2.97584758e+00) ==> Suspected discontinuity encountered at r=1.60999761e+00 (|T^5| = 2.63263254e+00) ==> Suspected discontinuity encountered at r=1.61999761e+00 (|T^5| = 2.33652449e+00) ==> Suspected discontinuity encountered at r=1.62999761e+00 (|T^5| = 2.04796249e+00) ==> Suspected discontinuity encountered at r=1.63999761e+00 (|T^5| = 1.83174540e+00) ==> Suspected discontinuity encountered at r=1.64999761e+00 (|T^5| = 1.60606713e+00) ==> Suspected discontinuity encountered at r=1.65999761e+00 (|T^5| = 1.43956143e+00) ==> Suspected discontinuity encountered at r=1.66999761e+00 (|T^5| = 1.26456831e+00) ==> Suspected discontinuity encountered at r=1.67999761e+00 (|T^5| = 1.12176356e+00) ==> Suspected discontinuity encountered at r=1.68999761e+00 (|T^5| = 1.01064630e+00) ----------------------------------------------------------------------------------------------------- DIMER S--S ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.10000302e+00 -4.36500414e+00 31 62 none Cutoff separation: 7.48355000e+00 -8.51912638e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -8.51912638e-12 yes 1st-Deriv 3.41935257e-03 ** NO ** 2nd-Deriv -3.19707163e-03 ** NO ** 3rd-Deriv 3.41537936e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.05000,7.48355] at 644 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-SS.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-SS.dat") ==> Suspected discontinuity encountered at r=1.07000151e+00 (|T^5| = 1.30486151e+00) ==> Suspected discontinuity encountered at r=1.08000151e+00 (|T^5| = 1.10432962e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-SS.dat") ==> Suspected discontinuity encountered at r=1.07000151e+00 (|T^5| = 2.18730929e+01) ==> Suspected discontinuity encountered at r=1.08000151e+00 (|T^5| = 1.83412503e+01) ==> Suspected discontinuity encountered at r=1.09000151e+00 (|T^5| = 1.54045489e+01) ==> Suspected discontinuity encountered at r=1.10000151e+00 (|T^5| = 1.29586178e+01) ==> Suspected discontinuity encountered at r=1.11000151e+00 (|T^5| = 1.09179797e+01) ==> Suspected discontinuity encountered at r=1.12000151e+00 (|T^5| = 9.21280601e+00) ==> Suspected discontinuity encountered at r=1.13000151e+00 (|T^5| = 7.78563481e+00) ==> Suspected discontinuity encountered at r=1.14000151e+00 (|T^5| = 6.58918968e+00) ==> Suspected discontinuity encountered at r=1.15000151e+00 (|T^5| = 5.58479254e+00) ==> Suspected discontinuity encountered at r=1.16000151e+00 (|T^5| = 4.74016755e+00) ==> Suspected discontinuity encountered at r=1.17000151e+00 (|T^5| = 4.02894102e+00) ==> Suspected discontinuity encountered at r=1.18000151e+00 (|T^5| = 3.42914367e+00) ==> Suspected discontinuity encountered at r=1.19000151e+00 (|T^5| = 2.92258740e+00) ==> Suspected discontinuity encountered at r=1.20000151e+00 (|T^5| = 2.49416113e+00) ==> Suspected discontinuity encountered at r=1.21000151e+00 (|T^5| = 2.13134429e+00) ==> Suspected discontinuity encountered at r=1.22000151e+00 (|T^5| = 1.82362858e+00) ==> Suspected discontinuity encountered at r=1.23000151e+00 (|T^5| = 1.56232113e+00) ==> Suspected discontinuity encountered at r=1.24000151e+00 (|T^5| = 1.34012582e+00) ==> Suspected discontinuity encountered at r=1.25000151e+00 (|T^5| = 1.15093470e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-SS.dat") ==> Suspected discontinuity encountered at r=1.07000151e+00 (|T^5| = 3.86905554e+02) ==> Suspected discontinuity encountered at r=1.08000151e+00 (|T^5| = 3.21577755e+02) ==> Suspected discontinuity encountered at r=1.09000151e+00 (|T^5| = 2.67567783e+02) ==> Suspected discontinuity encountered at r=1.10000151e+00 (|T^5| = 2.23042039e+02) ==> Suspected discontinuity encountered at r=1.11000151e+00 (|T^5| = 1.86225877e+02) ==> Suspected discontinuity encountered at r=1.12000151e+00 (|T^5| = 1.55802866e+02) ==> Suspected discontinuity encountered at r=1.13000151e+00 (|T^5| = 1.30424412e+02) ==> Suspected discontinuity encountered at r=1.14000151e+00 (|T^5| = 1.09494020e+02) ==> Suspected discontinuity encountered at r=1.15000151e+00 (|T^5| = 9.19541850e+01) ==> Suspected discontinuity encountered at r=1.16000151e+00 (|T^5| = 7.73888037e+01) ==> Suspected discontinuity encountered at r=1.17000151e+00 (|T^5| = 6.52387403e+01) ==> Suspected discontinuity encountered at r=1.18000151e+00 (|T^5| = 5.50291919e+01) ==> Suspected discontinuity encountered at r=1.19000151e+00 (|T^5| = 4.65259613e+01) ==> Suspected discontinuity encountered at r=1.20000151e+00 (|T^5| = 3.93731089e+01) ==> Suspected discontinuity encountered at r=1.21000151e+00 (|T^5| = 3.33712201e+01) ==> Suspected discontinuity encountered at r=1.22000151e+00 (|T^5| = 2.83121952e+01) ==> Suspected discontinuity encountered at r=1.23000151e+00 (|T^5| = 2.40758131e+01) ==> Suspected discontinuity encountered at r=1.24000151e+00 (|T^5| = 2.04660363e+01) ==> Suspected discontinuity encountered at r=1.25000151e+00 (|T^5| = 1.74514593e+01) ==> Suspected discontinuity encountered at r=1.26000151e+00 (|T^5| = 1.48877727e+01) ==> Suspected discontinuity encountered at r=1.27000151e+00 (|T^5| = 1.27046545e+01) ==> Suspected discontinuity encountered at r=1.28000151e+00 (|T^5| = 1.08777061e+01) ==> Suspected discontinuity encountered at r=1.29000151e+00 (|T^5| = 9.30668274e+00) ==> Suspected discontinuity encountered at r=1.30000151e+00 (|T^5| = 7.98059188e+00) ==> Suspected discontinuity encountered at r=1.31000151e+00 (|T^5| = 6.85080465e+00) ==> Suspected discontinuity encountered at r=1.32000151e+00 (|T^5| = 5.88265432e+00) ==> Suspected discontinuity encountered at r=1.33000151e+00 (|T^5| = 5.06403773e+00) ==> Suspected discontinuity encountered at r=1.34000151e+00 (|T^5| = 4.35986663e+00) ==> Suspected discontinuity encountered at r=1.35000151e+00 (|T^5| = 3.75851260e+00) ==> Suspected discontinuity encountered at r=1.36000151e+00 (|T^5| = 3.24380453e+00) ==> Suspected discontinuity encountered at r=1.37000151e+00 (|T^5| = 2.80482466e+00) ==> Suspected discontinuity encountered at r=1.38000151e+00 (|T^5| = 2.42322135e+00) ==> Suspected discontinuity encountered at r=1.39000151e+00 (|T^5| = 2.09863406e+00) ==> Suspected discontinuity encountered at r=1.40000151e+00 (|T^5| = 1.82028466e+00) ==> Suspected discontinuity encountered at r=1.41000151e+00 (|T^5| = 1.57834683e+00) ==> Suspected discontinuity encountered at r=1.42000151e+00 (|T^5| = 1.37026877e+00) ==> Suspected discontinuity encountered at r=1.43000151e+00 (|T^5| = 1.19257497e+00) ==> Suspected discontinuity encountered at r=1.44000151e+00 (|T^5| = 1.03565073e+00) ----------------------------------------------------------------------------------------------------- DIMER Sb--Sb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.78000176e+00 -3.08526482e+00 34 68 none Cutoff separation: 9.90679001e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.82568255e-03 ** NO ** 2nd-Deriv -1.28965311e-03 ** NO ** 3rd-Deriv 1.04001603e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.39000,9.90679] at 852 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-SbSb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-SbSb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-SbSb.dat") ==> Suspected discontinuity encountered at r=1.41000088e+00 (|T^5| = 2.41135725e+00) ==> Suspected discontinuity encountered at r=1.42000088e+00 (|T^5| = 2.10917400e+00) ==> Suspected discontinuity encountered at r=1.43000088e+00 (|T^5| = 1.84659378e+00) ==> Suspected discontinuity encountered at r=1.44000088e+00 (|T^5| = 1.61817024e+00) ==> Suspected discontinuity encountered at r=1.45000088e+00 (|T^5| = 1.41929771e+00) ==> Suspected discontinuity encountered at r=1.46000088e+00 (|T^5| = 1.24602047e+00) ==> Suspected discontinuity encountered at r=1.47000088e+00 (|T^5| = 1.09480849e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-SbSb.dat") ==> Suspected discontinuity encountered at r=1.41000088e+00 (|T^5| = 3.23947073e+01) ==> Suspected discontinuity encountered at r=1.42000088e+00 (|T^5| = 2.81357391e+01) ==> Suspected discontinuity encountered at r=1.43000088e+00 (|T^5| = 2.45175361e+01) ==> Suspected discontinuity encountered at r=1.44000088e+00 (|T^5| = 2.12235785e+01) ==> Suspected discontinuity encountered at r=1.45000088e+00 (|T^5| = 1.86048815e+01) ==> Suspected discontinuity encountered at r=1.46000088e+00 (|T^5| = 1.61300695e+01) ==> Suspected discontinuity encountered at r=1.47000088e+00 (|T^5| = 1.41393934e+01) ==> Suspected discontinuity encountered at r=1.48000088e+00 (|T^5| = 1.23212921e+01) ==> Suspected discontinuity encountered at r=1.49000088e+00 (|T^5| = 1.07695103e+01) ==> Suspected discontinuity encountered at r=1.50000088e+00 (|T^5| = 9.45433084e+00) ==> Suspected discontinuity encountered at r=1.51000088e+00 (|T^5| = 8.23529670e+00) ==> Suspected discontinuity encountered at r=1.52000088e+00 (|T^5| = 7.25771758e+00) ==> Suspected discontinuity encountered at r=1.53000088e+00 (|T^5| = 6.36102976e+00) ==> Suspected discontinuity encountered at r=1.54000088e+00 (|T^5| = 5.56081338e+00) ==> Suspected discontinuity encountered at r=1.55000088e+00 (|T^5| = 4.91905590e+00) ==> Suspected discontinuity encountered at r=1.56000088e+00 (|T^5| = 4.30752656e+00) ==> Suspected discontinuity encountered at r=1.57000088e+00 (|T^5| = 3.80095955e+00) ==> Suspected discontinuity encountered at r=1.58000088e+00 (|T^5| = 3.34322038e+00) ==> Suspected discontinuity encountered at r=1.59000088e+00 (|T^5| = 2.94964516e+00) ==> Suspected discontinuity encountered at r=1.60000088e+00 (|T^5| = 2.60223093e+00) ==> Suspected discontinuity encountered at r=1.61000088e+00 (|T^5| = 2.30403312e+00) ==> Suspected discontinuity encountered at r=1.62000088e+00 (|T^5| = 2.02519251e+00) ==> Suspected discontinuity encountered at r=1.63000088e+00 (|T^5| = 1.79863300e+00) ==> Suspected discontinuity encountered at r=1.64000088e+00 (|T^5| = 1.59297575e+00) ==> Suspected discontinuity encountered at r=1.65000088e+00 (|T^5| = 1.40699142e+00) ==> Suspected discontinuity encountered at r=1.66000088e+00 (|T^5| = 1.24661392e+00) ==> Suspected discontinuity encountered at r=1.67000088e+00 (|T^5| = 1.11304773e+00) ----------------------------------------------------------------------------------------------------- DIMER Sc--Sc ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.40000489e+00 -1.64918825e+00 33 67 none Cutoff separation: 1.21162000e+01 -2.66697450e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.66697450e-12 yes 1st-Deriv 7.97950240e-04 ** NO ** 2nd-Deriv -4.60813847e-04 ** NO ** 3rd-Deriv 3.04055818e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.70000,12.11620] at 1042 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ScSc.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ScSc.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ScSc.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ScSc.dat") ==> Suspected discontinuity encountered at r=1.72000244e+00 (|T^5| = 3.55269430e+00) ==> Suspected discontinuity encountered at r=1.73000244e+00 (|T^5| = 3.36516480e+00) ==> Suspected discontinuity encountered at r=1.74000244e+00 (|T^5| = 2.89799536e+00) ==> Suspected discontinuity encountered at r=1.75000244e+00 (|T^5| = 2.61656218e+00) ==> Suspected discontinuity encountered at r=1.76000244e+00 (|T^5| = 2.33417254e+00) ==> Suspected discontinuity encountered at r=1.77000244e+00 (|T^5| = 2.08197785e+00) ==> Suspected discontinuity encountered at r=1.78000244e+00 (|T^5| = 1.84552751e+00) ==> Suspected discontinuity encountered at r=1.79000244e+00 (|T^5| = 1.67794383e+00) ==> Suspected discontinuity encountered at r=1.80000244e+00 (|T^5| = 1.47891290e+00) ==> Suspected discontinuity encountered at r=1.81000244e+00 (|T^5| = 1.33761781e+00) ==> Suspected discontinuity encountered at r=1.82000244e+00 (|T^5| = 1.18587217e+00) ==> Suspected discontinuity encountered at r=1.83000244e+00 (|T^5| = 1.08105126e+00) ----------------------------------------------------------------------------------------------------- DIMER Se--Se ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.40000346e+00 -3.38346339e+00 33 66 none Cutoff separation: 8.55262999e+00 -1.51128181e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.51128181e-11 yes 1st-Deriv 2.31914686e-03 ** NO ** 2nd-Deriv -1.89733804e-03 ** NO ** 3rd-Deriv 1.77353301e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.20000,8.55263] at 736 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-SeSe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-SeSe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-SeSe.dat") ==> Suspected discontinuity encountered at r=1.22000173e+00 (|T^5| = 7.02561859e+00) ==> Suspected discontinuity encountered at r=1.23000173e+00 (|T^5| = 6.01924603e+00) ==> Suspected discontinuity encountered at r=1.24000173e+00 (|T^5| = 5.16343152e+00) ==> Suspected discontinuity encountered at r=1.25000173e+00 (|T^5| = 4.43479621e+00) ==> Suspected discontinuity encountered at r=1.26000173e+00 (|T^5| = 3.81351128e+00) ==> Suspected discontinuity encountered at r=1.27000173e+00 (|T^5| = 3.28319129e+00) ==> Suspected discontinuity encountered at r=1.28000173e+00 (|T^5| = 2.82993339e+00) ==> Suspected discontinuity encountered at r=1.29000173e+00 (|T^5| = 2.44201844e+00) ==> Suspected discontinuity encountered at r=1.30000173e+00 (|T^5| = 2.10971909e+00) ==> Suspected discontinuity encountered at r=1.31000173e+00 (|T^5| = 1.82461508e+00) ==> Suspected discontinuity encountered at r=1.32000173e+00 (|T^5| = 1.57983171e+00) ==> Suspected discontinuity encountered at r=1.33000173e+00 (|T^5| = 1.36929839e+00) ==> Suspected discontinuity encountered at r=1.34000173e+00 (|T^5| = 1.18816100e+00) ==> Suspected discontinuity encountered at r=1.35000173e+00 (|T^5| = 1.03200303e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-SeSe.dat") ==> Suspected discontinuity encountered at r=1.22000173e+00 (|T^5| = 1.09058235e+02) ==> Suspected discontinuity encountered at r=1.23000173e+00 (|T^5| = 9.26992464e+01) ==> Suspected discontinuity encountered at r=1.24000173e+00 (|T^5| = 7.88451943e+01) ==> Suspected discontinuity encountered at r=1.25000173e+00 (|T^5| = 6.72196326e+01) ==> Suspected discontinuity encountered at r=1.26000173e+00 (|T^5| = 5.73138435e+01) ==> Suspected discontinuity encountered at r=1.27000173e+00 (|T^5| = 4.89812959e+01) ==> Suspected discontinuity encountered at r=1.28000173e+00 (|T^5| = 4.18709928e+01) ==> Suspected discontinuity encountered at r=1.29000173e+00 (|T^5| = 3.58672397e+01) ==> Suspected discontinuity encountered at r=1.30000173e+00 (|T^5| = 3.07415066e+01) ==> Suspected discontinuity encountered at r=1.31000173e+00 (|T^5| = 2.63945532e+01) ==> Suspected discontinuity encountered at r=1.32000173e+00 (|T^5| = 2.26633689e+01) ==> Suspected discontinuity encountered at r=1.33000173e+00 (|T^5| = 1.95185049e+01) ==> Suspected discontinuity encountered at r=1.34000173e+00 (|T^5| = 1.67940407e+01) ==> Suspected discontinuity encountered at r=1.35000173e+00 (|T^5| = 1.44878207e+01) ==> Suspected discontinuity encountered at r=1.36000173e+00 (|T^5| = 1.25006209e+01) ==> Suspected discontinuity encountered at r=1.37000173e+00 (|T^5| = 1.08068415e+01) ==> Suspected discontinuity encountered at r=1.38000173e+00 (|T^5| = 9.34187450e+00) ==> Suspected discontinuity encountered at r=1.39000173e+00 (|T^5| = 8.09310836e+00) ==> Suspected discontinuity encountered at r=1.40000173e+00 (|T^5| = 7.01008117e+00) ==> Suspected discontinuity encountered at r=1.41000173e+00 (|T^5| = 6.08911995e+00) ==> Suspected discontinuity encountered at r=1.42000173e+00 (|T^5| = 5.28434241e+00) ==> Suspected discontinuity encountered at r=1.43000173e+00 (|T^5| = 4.59175290e+00) ==> Suspected discontinuity encountered at r=1.44000173e+00 (|T^5| = 4.00083670e+00) ==> Suspected discontinuity encountered at r=1.45000173e+00 (|T^5| = 3.48206996e+00) ==> Suspected discontinuity encountered at r=1.46000173e+00 (|T^5| = 3.03835718e+00) ==> Suspected discontinuity encountered at r=1.47000173e+00 (|T^5| = 2.64520581e+00) ==> Suspected discontinuity encountered at r=1.48000173e+00 (|T^5| = 2.32066045e+00) ==> Suspected discontinuity encountered at r=1.49000173e+00 (|T^5| = 2.01904639e+00) ==> Suspected discontinuity encountered at r=1.50000173e+00 (|T^5| = 1.77205993e+00) ==> Suspected discontinuity encountered at r=1.51000173e+00 (|T^5| = 1.55223519e+00) ==> Suspected discontinuity encountered at r=1.52000173e+00 (|T^5| = 1.35832491e+00) ==> Suspected discontinuity encountered at r=1.53000173e+00 (|T^5| = 1.19257729e+00) ==> Suspected discontinuity encountered at r=1.54000173e+00 (|T^5| = 1.04794558e+00) ==> Suspected discontinuity encountered at r=8.52000173e+00 (|T^5| = 3.96960136e+01) ----------------------------------------------------------------------------------------------------- DIMER Sg--Sg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.85999963e+00 -6.17146983e+00 34 68 none Cutoff separation: 1.01919000e+01 -6.69630584e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -6.69630584e-12 yes 1st-Deriv 3.54970077e-03 ** NO ** 2nd-Deriv -2.43698436e-03 ** NO ** 3rd-Deriv 1.91157709e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.43000,10.19190] at 877 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-SgSg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-SgSg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-SgSg.dat") ==> Suspected discontinuity encountered at r=1.44999981e+00 (|T^5| = 3.99114469e+00) ==> Suspected discontinuity encountered at r=1.45999981e+00 (|T^5| = 3.50386229e+00) ==> Suspected discontinuity encountered at r=1.46999981e+00 (|T^5| = 3.07873476e+00) ==> Suspected discontinuity encountered at r=1.47999981e+00 (|T^5| = 2.70752328e+00) ==> Suspected discontinuity encountered at r=1.48999981e+00 (|T^5| = 2.38326235e+00) ==> Suspected discontinuity encountered at r=1.49999981e+00 (|T^5| = 2.09944907e+00) ==> Suspected discontinuity encountered at r=1.50999981e+00 (|T^5| = 1.85108608e+00) ==> Suspected discontinuity encountered at r=1.51999981e+00 (|T^5| = 1.63345915e+00) ==> Suspected discontinuity encountered at r=1.52999981e+00 (|T^5| = 1.44251013e+00) ==> Suspected discontinuity encountered at r=1.53999981e+00 (|T^5| = 1.27500880e+00) ==> Suspected discontinuity encountered at r=1.54999981e+00 (|T^5| = 1.12781102e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-SgSg.dat") ==> Suspected discontinuity encountered at r=1.44999981e+00 (|T^5| = 5.21265068e+01) ==> Suspected discontinuity encountered at r=1.45999981e+00 (|T^5| = 4.54393652e+01) ==> Suspected discontinuity encountered at r=1.46999981e+00 (|T^5| = 3.97587796e+01) ==> Suspected discontinuity encountered at r=1.47999981e+00 (|T^5| = 3.45989071e+01) ==> Suspected discontinuity encountered at r=1.48999981e+00 (|T^5| = 3.03364371e+01) ==> Suspected discontinuity encountered at r=1.49999981e+00 (|T^5| = 2.65391320e+01) ==> Suspected discontinuity encountered at r=1.50999981e+00 (|T^5| = 2.32068994e+01) ==> Suspected discontinuity encountered at r=1.51999981e+00 (|T^5| = 2.03758584e+01) ==> Suspected discontinuity encountered at r=1.52999981e+00 (|T^5| = 1.78675870e+01) ==> Suspected discontinuity encountered at r=1.53999981e+00 (|T^5| = 1.57050993e+01) ==> Suspected discontinuity encountered at r=1.54999981e+00 (|T^5| = 1.37549786e+01) ==> Suspected discontinuity encountered at r=1.55999981e+00 (|T^5| = 1.21784434e+01) ==> Suspected discontinuity encountered at r=1.56999981e+00 (|T^5| = 1.06391794e+01) ==> Suspected discontinuity encountered at r=1.57999981e+00 (|T^5| = 9.42753283e+00) ==> Suspected discontinuity encountered at r=1.58999981e+00 (|T^5| = 8.29266285e+00) ==> Suspected discontinuity encountered at r=1.59999981e+00 (|T^5| = 7.31472753e+00) ==> Suspected discontinuity encountered at r=1.60999981e+00 (|T^5| = 6.46680857e+00) ==> Suspected discontinuity encountered at r=1.61999981e+00 (|T^5| = 5.72542245e+00) ==> Suspected discontinuity encountered at r=1.62999981e+00 (|T^5| = 5.03395242e+00) ==> Suspected discontinuity encountered at r=1.63999981e+00 (|T^5| = 4.47862118e+00) ==> Suspected discontinuity encountered at r=1.64999981e+00 (|T^5| = 3.96968800e+00) ==> Suspected discontinuity encountered at r=1.65999981e+00 (|T^5| = 3.50162260e+00) ==> Suspected discontinuity encountered at r=1.66999981e+00 (|T^5| = 3.12121394e+00) ==> Suspected discontinuity encountered at r=1.67999981e+00 (|T^5| = 2.76818846e+00) ==> Suspected discontinuity encountered at r=1.68999981e+00 (|T^5| = 2.44030414e+00) ==> Suspected discontinuity encountered at r=1.69999981e+00 (|T^5| = 2.18893855e+00) ==> Suspected discontinuity encountered at r=1.70999981e+00 (|T^5| = 1.98313217e+00) ==> Suspected discontinuity encountered at r=1.71999981e+00 (|T^5| = 1.66871171e+00) ==> Suspected discontinuity encountered at r=1.72999981e+00 (|T^5| = 1.56915864e+00) ==> Suspected discontinuity encountered at r=1.73999981e+00 (|T^5| = 1.36753636e+00) ==> Suspected discontinuity encountered at r=1.74999981e+00 (|T^5| = 1.22654487e+00) ==> Suspected discontinuity encountered at r=1.75999981e+00 (|T^5| = 1.09191044e+00) ==> Suspected discontinuity encountered at r=1.01599998e+01 (|T^5| = 5.74980838e+01) ----------------------------------------------------------------------------------------------------- DIMER Si--Si ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.22000544e+00 -3.17121080e+00 31 62 none Cutoff separation: 7.91117999e+00 -1.48651742e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.48651742e-11 yes 1st-Deriv 2.34992414e-03 ** NO ** 2nd-Deriv -2.07839803e-03 ** NO ** 3rd-Deriv 2.10030177e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.11000,7.91118] at 681 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-SiSi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-SiSi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-SiSi.dat") ==> Suspected discontinuity encountered at r=1.13000272e+00 (|T^5| = 1.10226501e+01) ==> Suspected discontinuity encountered at r=1.14000272e+00 (|T^5| = 9.32902246e+00) ==> Suspected discontinuity encountered at r=1.15000272e+00 (|T^5| = 7.90708600e+00) ==> Suspected discontinuity encountered at r=1.16000272e+00 (|T^5| = 6.71139120e+00) ==> Suspected discontinuity encountered at r=1.17000272e+00 (|T^5| = 5.70454843e+00) ==> Suspected discontinuity encountered at r=1.18000272e+00 (|T^5| = 4.85539992e+00) ==> Suspected discontinuity encountered at r=1.19000272e+00 (|T^5| = 4.13822954e+00) ==> Suspected discontinuity encountered at r=1.20000272e+00 (|T^5| = 3.53172603e+00) ==> Suspected discontinuity encountered at r=1.21000272e+00 (|T^5| = 3.01802917e+00) ==> Suspected discontinuity encountered at r=1.22000272e+00 (|T^5| = 2.58237712e+00) ==> Suspected discontinuity encountered at r=1.23000272e+00 (|T^5| = 2.21240953e+00) ==> Suspected discontinuity encountered at r=1.24000272e+00 (|T^5| = 1.89781713e+00) ==> Suspected discontinuity encountered at r=1.25000272e+00 (|T^5| = 1.62992804e+00) ==> Suspected discontinuity encountered at r=1.26000272e+00 (|T^5| = 1.40157423e+00) ==> Suspected discontinuity encountered at r=1.27000272e+00 (|T^5| = 1.20661184e+00) ==> Suspected discontinuity encountered at r=1.28000272e+00 (|T^5| = 1.04000840e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-SiSi.dat") ==> Suspected discontinuity encountered at r=1.13000272e+00 (|T^5| = 1.84708536e+02) ==> Suspected discontinuity encountered at r=1.14000272e+00 (|T^5| = 1.54964319e+02) ==> Suspected discontinuity encountered at r=1.15000272e+00 (|T^5| = 1.30186204e+02) ==> Suspected discontinuity encountered at r=1.16000272e+00 (|T^5| = 1.09568845e+02) ==> Suspected discontinuity encountered at r=1.17000272e+00 (|T^5| = 9.23320309e+01) ==> Suspected discontinuity encountered at r=1.18000272e+00 (|T^5| = 7.79267946e+01) ==> Suspected discontinuity encountered at r=1.19000272e+00 (|T^5| = 6.58656463e+01) ==> Suspected discontinuity encountered at r=1.20000272e+00 (|T^5| = 5.57357216e+01) ==> Suspected discontinuity encountered at r=1.21000272e+00 (|T^5| = 4.72464567e+01) ==> Suspected discontinuity encountered at r=1.22000272e+00 (|T^5| = 4.00991555e+01) ==> Suspected discontinuity encountered at r=1.23000272e+00 (|T^5| = 3.40648805e+01) ==> Suspected discontinuity encountered at r=1.24000272e+00 (|T^5| = 2.89991133e+01) ==> Suspected discontinuity encountered at r=1.25000272e+00 (|T^5| = 2.46951741e+01) ==> Suspected discontinuity encountered at r=1.26000272e+00 (|T^5| = 2.10845623e+01) ==> Suspected discontinuity encountered at r=1.27000272e+00 (|T^5| = 1.79903453e+01) ==> Suspected discontinuity encountered at r=1.28000272e+00 (|T^5| = 1.54033522e+01) ==> Suspected discontinuity encountered at r=1.29000272e+00 (|T^5| = 1.31739295e+01) ==> Suspected discontinuity encountered at r=1.30000272e+00 (|T^5| = 1.13083778e+01) ==> Suspected discontinuity encountered at r=1.31000272e+00 (|T^5| = 9.69183298e+00) ==> Suspected discontinuity encountered at r=1.32000272e+00 (|T^5| = 8.33981495e+00) ==> Suspected discontinuity encountered at r=1.33000272e+00 (|T^5| = 7.16542335e+00) ==> Suspected discontinuity encountered at r=1.34000272e+00 (|T^5| = 6.17886645e+00) ==> Suspected discontinuity encountered at r=1.35000272e+00 (|T^5| = 5.31980999e+00) ==> Suspected discontinuity encountered at r=1.36000272e+00 (|T^5| = 4.59781750e+00) ==> Suspected discontinuity encountered at r=1.37000272e+00 (|T^5| = 3.96720041e+00) ==> Suspected discontinuity encountered at r=1.38000272e+00 (|T^5| = 3.43629350e+00) ==> Suspected discontinuity encountered at r=1.39000272e+00 (|T^5| = 2.97270021e+00) ==> Suspected discontinuity encountered at r=1.40000272e+00 (|T^5| = 2.57678890e+00) ==> Suspected discontinuity encountered at r=1.41000272e+00 (|T^5| = 2.23660037e+00) ==> Suspected discontinuity encountered at r=1.42000272e+00 (|T^5| = 1.94128972e+00) ==> Suspected discontinuity encountered at r=1.43000272e+00 (|T^5| = 1.68803339e+00) ==> Suspected discontinuity encountered at r=1.44000272e+00 (|T^5| = 1.47049589e+00) ==> Suspected discontinuity encountered at r=1.45000272e+00 (|T^5| = 1.27683801e+00) ==> Suspected discontinuity encountered at r=1.46000272e+00 (|T^5| = 1.11847655e+00) ==> Suspected discontinuity encountered at r=7.88000272e+00 (|T^5| = 3.17056804e+01) ----------------------------------------------------------------------------------------------------- DIMER Sm--Sm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.96000121e+00 -5.20613207e-01 34 68 none Cutoff separation: 1.41118000e+01 -1.25749443e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.25749443e-12 yes 1st-Deriv 2.16273627e-04 ** NO ** 2nd-Deriv -1.07235182e-04 ** NO ** 3rd-Deriv 6.07503961e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.98000,14.11180] at 1214 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-SmSm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-SmSm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-SmSm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-SmSm.dat") ==> Suspected discontinuity encountered at r=1.40800006e+01 (|T^5| = 2.33353487e+00) ----------------------------------------------------------------------------------------------------- DIMER Sn--Sn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.78000175e+00 -1.89871442e+00 34 68 none Cutoff separation: 9.90679000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.12355082e-03 ** NO ** 2nd-Deriv -7.93553890e-04 ** NO ** 3rd-Deriv 6.40359804e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.39000,9.90679] at 852 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-SnSn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-SnSn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-SnSn.dat") ==> Suspected discontinuity encountered at r=1.41000088e+00 (|T^5| = 1.48399674e+00) ==> Suspected discontinuity encountered at r=1.42000088e+00 (|T^5| = 1.29799688e+00) ==> Suspected discontinuity encountered at r=1.43000088e+00 (|T^5| = 1.13642697e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-SnSn.dat") ==> Suspected discontinuity encountered at r=1.41000088e+00 (|T^5| = 1.99430518e+01) ==> Suspected discontinuity encountered at r=1.42000088e+00 (|T^5| = 1.73002492e+01) ==> Suspected discontinuity encountered at r=1.43000088e+00 (|T^5| = 1.50852247e+01) ==> Suspected discontinuity encountered at r=1.44000088e+00 (|T^5| = 1.30887407e+01) ==> Suspected discontinuity encountered at r=1.45000088e+00 (|T^5| = 1.14126394e+01) ==> Suspected discontinuity encountered at r=1.46000088e+00 (|T^5| = 9.95230981e+00) ==> Suspected discontinuity encountered at r=1.47000088e+00 (|T^5| = 8.69927510e+00) ==> Suspected discontinuity encountered at r=1.48000088e+00 (|T^5| = 7.57081897e+00) ==> Suspected discontinuity encountered at r=1.49000088e+00 (|T^5| = 6.64289226e+00) ==> Suspected discontinuity encountered at r=1.50000088e+00 (|T^5| = 5.79578052e+00) ==> Suspected discontinuity encountered at r=1.51000088e+00 (|T^5| = 5.09641634e+00) ==> Suspected discontinuity encountered at r=1.52000088e+00 (|T^5| = 4.44809930e+00) ==> Suspected discontinuity encountered at r=1.53000088e+00 (|T^5| = 3.91639267e+00) ==> Suspected discontinuity encountered at r=1.54000088e+00 (|T^5| = 3.42767019e+00) ==> Suspected discontinuity encountered at r=1.55000088e+00 (|T^5| = 3.02346342e+00) ==> Suspected discontinuity encountered at r=1.56000088e+00 (|T^5| = 2.65415352e+00) ==> Suspected discontinuity encountered at r=1.57000088e+00 (|T^5| = 2.33396057e+00) ==> Suspected discontinuity encountered at r=1.58000088e+00 (|T^5| = 2.06113830e+00) ==> Suspected discontinuity encountered at r=1.59000088e+00 (|T^5| = 1.81550261e+00) ==> Suspected discontinuity encountered at r=1.60000088e+00 (|T^5| = 1.60063629e+00) ==> Suspected discontinuity encountered at r=1.61000088e+00 (|T^5| = 1.41641617e+00) ==> Suspected discontinuity encountered at r=1.62000088e+00 (|T^5| = 1.24906740e+00) ==> Suspected discontinuity encountered at r=1.63000088e+00 (|T^5| = 1.10570580e+00) ----------------------------------------------------------------------------------------------------- DIMER Sr--Sr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.90000561e+00 -1.33792245e-01 35 70 none Cutoff separation: 1.38980000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 5.64351275e-05 ** NO ** 2nd-Deriv -2.84135436e-05 ** NO ** 3rd-Deriv 1.63414408e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.95000,13.89800] at 1195 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-SrSr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-SrSr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-SrSr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-SrSr.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ta--Ta ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.40000489e+00 -3.99952128e+00 33 66 none Cutoff separation: 1.21162000e+01 -3.29584797e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -3.29584797e-12 yes 1st-Deriv 1.93514534e-03 ** NO ** 2nd-Deriv -1.11754057e-03 ** NO ** 3rd-Deriv 7.37379573e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.70000,12.11620] at 1042 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-TaTa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-TaTa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-TaTa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-TaTa.dat") ==> Suspected discontinuity encountered at r=1.72000245e+00 (|T^5| = 8.69966803e+00) ==> Suspected discontinuity encountered at r=1.73000245e+00 (|T^5| = 8.04658537e+00) ==> Suspected discontinuity encountered at r=1.74000245e+00 (|T^5| = 7.09158073e+00) ==> Suspected discontinuity encountered at r=1.75000245e+00 (|T^5| = 6.36270930e+00) ==> Suspected discontinuity encountered at r=1.76000245e+00 (|T^5| = 5.60537203e+00) ==> Suspected discontinuity encountered at r=1.77000245e+00 (|T^5| = 5.08841320e+00) ==> Suspected discontinuity encountered at r=1.78000245e+00 (|T^5| = 4.46077869e+00) ==> Suspected discontinuity encountered at r=1.79000245e+00 (|T^5| = 4.07967694e+00) ==> Suspected discontinuity encountered at r=1.80000245e+00 (|T^5| = 3.57981079e+00) ==> Suspected discontinuity encountered at r=1.81000245e+00 (|T^5| = 3.24694041e+00) ==> Suspected discontinuity encountered at r=1.82000245e+00 (|T^5| = 2.86985578e+00) ==> Suspected discontinuity encountered at r=1.83000245e+00 (|T^5| = 2.62411915e+00) ==> Suspected discontinuity encountered at r=1.84000245e+00 (|T^5| = 2.29987585e+00) ==> Suspected discontinuity encountered at r=1.85000245e+00 (|T^5| = 2.10944566e+00) ==> Suspected discontinuity encountered at r=1.86000245e+00 (|T^5| = 1.86674967e+00) ==> Suspected discontinuity encountered at r=1.87000245e+00 (|T^5| = 1.67344570e+00) ==> Suspected discontinuity encountered at r=1.88000245e+00 (|T^5| = 1.54547107e+00) ==> Suspected discontinuity encountered at r=1.89000245e+00 (|T^5| = 1.32710166e+00) ==> Suspected discontinuity encountered at r=1.90000245e+00 (|T^5| = 1.25077687e+00) ==> Suspected discontinuity encountered at r=1.91000245e+00 (|T^5| = 1.09687351e+00) ----------------------------------------------------------------------------------------------------- DIMER Tb--Tb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.88000333e+00 -1.39862312e+00 35 70 none Cutoff separation: 1.38267000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 5.93002771e-04 ** NO ** 2nd-Deriv -3.00099446e-04 ** NO ** 3rd-Deriv 1.73449220e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.94000,13.82670] at 1189 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-TbTb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-TbTb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-TbTb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-TbTb.dat") ==> Suspected discontinuity encountered at r=1.96000167e+00 (|T^5| = 1.13195009e+00) ==> Suspected discontinuity encountered at r=1.97000167e+00 (|T^5| = 1.01632166e+00) ----------------------------------------------------------------------------------------------------- DIMER Tc--Tc ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.93999749e+00 -3.37828855e+00 34 68 none Cutoff separation: 1.04770000e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.89022241e-03 ** NO ** 2nd-Deriv -1.26241765e-03 ** NO ** 3rd-Deriv 9.62621756e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.47000,10.47700] at 901 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-TcTc.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-TcTc.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-TcTc.dat") ==> Suspected discontinuity encountered at r=1.48999875e+00 (|T^5| = 1.81678176e+00) ==> Suspected discontinuity encountered at r=1.49999875e+00 (|T^5| = 1.60058880e+00) ==> Suspected discontinuity encountered at r=1.50999875e+00 (|T^5| = 1.41115712e+00) ==> Suspected discontinuity encountered at r=1.51999875e+00 (|T^5| = 1.24529015e+00) ==> Suspected discontinuity encountered at r=1.52999875e+00 (|T^5| = 1.09973371e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-TcTc.dat") ==> Suspected discontinuity encountered at r=1.48999875e+00 (|T^5| = 2.30718870e+01) ==> Suspected discontinuity encountered at r=1.49999875e+00 (|T^5| = 2.02437326e+01) ==> Suspected discontinuity encountered at r=1.50999875e+00 (|T^5| = 1.77173369e+01) ==> Suspected discontinuity encountered at r=1.51999875e+00 (|T^5| = 1.55090385e+01) ==> Suspected discontinuity encountered at r=1.52999875e+00 (|T^5| = 1.36175932e+01) ==> Suspected discontinuity encountered at r=1.53999875e+00 (|T^5| = 1.19884288e+01) ==> Suspected discontinuity encountered at r=1.54999875e+00 (|T^5| = 1.04805701e+01) ==> Suspected discontinuity encountered at r=1.55999875e+00 (|T^5| = 9.27115792e+00) ==> Suspected discontinuity encountered at r=1.56999875e+00 (|T^5| = 8.13187943e+00) ==> Suspected discontinuity encountered at r=1.57999875e+00 (|T^5| = 7.16562458e+00) ==> Suspected discontinuity encountered at r=1.58999875e+00 (|T^5| = 6.34599549e+00) ==> Suspected discontinuity encountered at r=1.59999875e+00 (|T^5| = 5.55268100e+00) ==> Suspected discontinuity encountered at r=1.60999875e+00 (|T^5| = 4.95167102e+00) ==> Suspected discontinuity encountered at r=1.61999875e+00 (|T^5| = 4.33464144e+00) ==> Suspected discontinuity encountered at r=1.62999875e+00 (|T^5| = 3.87086196e+00) ==> Suspected discontinuity encountered at r=1.63999875e+00 (|T^5| = 3.39951678e+00) ==> Suspected discontinuity encountered at r=1.64999875e+00 (|T^5| = 3.02561448e+00) ==> Suspected discontinuity encountered at r=1.65999875e+00 (|T^5| = 2.66894377e+00) ==> Suspected discontinuity encountered at r=1.66999875e+00 (|T^5| = 2.38470586e+00) ==> Suspected discontinuity encountered at r=1.67999875e+00 (|T^5| = 2.10005624e+00) ==> Suspected discontinuity encountered at r=1.68999875e+00 (|T^5| = 1.88070427e+00) ==> Suspected discontinuity encountered at r=1.69999875e+00 (|T^5| = 1.64444663e+00) ==> Suspected discontinuity encountered at r=1.70999875e+00 (|T^5| = 1.53106200e+00) ==> Suspected discontinuity encountered at r=1.71999875e+00 (|T^5| = 1.25832808e+00) ==> Suspected discontinuity encountered at r=1.72999875e+00 (|T^5| = 1.20760245e+00) ==> Suspected discontinuity encountered at r=1.73999875e+00 (|T^5| = 1.03734900e+00) ----------------------------------------------------------------------------------------------------- DIMER Te--Te ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.75999948e+00 -2.62866107e+00 32 64 none Cutoff separation: 9.83552000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.56675302e-03 ** NO ** 2nd-Deriv -1.11463276e-03 ** NO ** 3rd-Deriv 9.05737005e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.38000,9.83552] at 846 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-TeTe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-TeTe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-TeTe.dat") ==> Suspected discontinuity encountered at r=1.39999974e+00 (|T^5| = 2.15588079e+00) ==> Suspected discontinuity encountered at r=1.40999974e+00 (|T^5| = 1.88392914e+00) ==> Suspected discontinuity encountered at r=1.41999974e+00 (|T^5| = 1.64781886e+00) ==> Suspected discontinuity encountered at r=1.42999974e+00 (|T^5| = 1.44266566e+00) ==> Suspected discontinuity encountered at r=1.43999974e+00 (|T^5| = 1.26422462e+00) ==> Suspected discontinuity encountered at r=1.44999974e+00 (|T^5| = 1.10885503e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-TeTe.dat") ==> Suspected discontinuity encountered at r=1.39999974e+00 (|T^5| = 2.91808198e+01) ==> Suspected discontinuity encountered at r=1.40999974e+00 (|T^5| = 2.53179006e+01) ==> Suspected discontinuity encountered at r=1.41999974e+00 (|T^5| = 2.19654572e+01) ==> Suspected discontinuity encountered at r=1.42999974e+00 (|T^5| = 1.91457082e+01) ==> Suspected discontinuity encountered at r=1.43999974e+00 (|T^5| = 1.66133080e+01) ==> Suspected discontinuity encountered at r=1.44999974e+00 (|T^5| = 1.45009282e+01) ==> Suspected discontinuity encountered at r=1.45999974e+00 (|T^5| = 1.26375947e+01) ==> Suspected discontinuity encountered at r=1.46999974e+00 (|T^5| = 1.10100054e+01) ==> Suspected discontinuity encountered at r=1.47999974e+00 (|T^5| = 9.64958206e+00) ==> Suspected discontinuity encountered at r=1.48999974e+00 (|T^5| = 8.41526617e+00) ==> Suspected discontinuity encountered at r=1.49999974e+00 (|T^5| = 7.36294590e+00) ==> Suspected discontinuity encountered at r=1.50999974e+00 (|T^5| = 6.46357273e+00) ==> Suspected discontinuity encountered at r=1.51999974e+00 (|T^5| = 5.65826552e+00) ==> Suspected discontinuity encountered at r=1.52999974e+00 (|T^5| = 4.95299866e+00) ==> Suspected discontinuity encountered at r=1.53999974e+00 (|T^5| = 4.37570582e+00) ==> Suspected discontinuity encountered at r=1.54999974e+00 (|T^5| = 3.81640668e+00) ==> Suspected discontinuity encountered at r=1.55999974e+00 (|T^5| = 3.38140280e+00) ==> Suspected discontinuity encountered at r=1.56999974e+00 (|T^5| = 2.95943941e+00) ==> Suspected discontinuity encountered at r=1.57999974e+00 (|T^5| = 2.62089771e+00) ==> Suspected discontinuity encountered at r=1.58999974e+00 (|T^5| = 2.29556073e+00) ==> Suspected discontinuity encountered at r=1.59999974e+00 (|T^5| = 2.04133701e+00) ==> Suspected discontinuity encountered at r=1.60999974e+00 (|T^5| = 1.79206187e+00) ==> Suspected discontinuity encountered at r=1.61999974e+00 (|T^5| = 1.58806301e+00) ==> Suspected discontinuity encountered at r=1.62999974e+00 (|T^5| = 1.40551691e+00) ==> Suspected discontinuity encountered at r=1.63999974e+00 (|T^5| = 1.23838382e+00) ==> Suspected discontinuity encountered at r=1.64999974e+00 (|T^5| = 1.10244452e+00) ----------------------------------------------------------------------------------------------------- DIMER Th--Th ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.11999695e+00 -2.31081369e+00 34 68 none Cutoff separation: 1.46820000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 9.22662913e-04 ** NO ** 2nd-Deriv -4.39720580e-04 ** NO ** 3rd-Deriv 2.39382322e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [2.06000,14.68200] at 1263 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ThTh.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ThTh.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ThTh.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ThTh.dat") ==> Suspected discontinuity encountered at r=2.07999847e+00 (|T^5| = 1.10642639e+00) ==> Suspected discontinuity encountered at r=2.08999847e+00 (|T^5| = 1.09521575e+00) ==> Suspected discontinuity encountered at r=1.46499985e+01 (|T^5| = 1.06349041e+01) ----------------------------------------------------------------------------------------------------- DIMER Ti--Ti ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.20000460e+00 -1.17911766e+00 34 68 none Cutoff separation: 1.14035000e+01 -1.57162152e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.57162152e-12 yes 1st-Deriv 6.06159553e-04 ** NO ** 2nd-Deriv -3.71933189e-04 ** NO ** 3rd-Deriv 2.60748012e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.60000,11.40350] at 981 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-TiTi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-TiTi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-TiTi.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-TiTi.dat") ==> Suspected discontinuity encountered at r=1.62000230e+00 (|T^5| = 4.20145631e+00) ==> Suspected discontinuity encountered at r=1.63000230e+00 (|T^5| = 3.72340584e+00) ==> Suspected discontinuity encountered at r=1.64000230e+00 (|T^5| = 3.28335044e+00) ==> Suspected discontinuity encountered at r=1.65000230e+00 (|T^5| = 2.92657796e+00) ==> Suspected discontinuity encountered at r=1.66000230e+00 (|T^5| = 2.57072141e+00) ==> Suspected discontinuity encountered at r=1.67000230e+00 (|T^5| = 2.30479062e+00) ==> Suspected discontinuity encountered at r=1.68000230e+00 (|T^5| = 2.03090554e+00) ==> Suspected discontinuity encountered at r=1.69000230e+00 (|T^5| = 1.79982789e+00) ==> Suspected discontinuity encountered at r=1.70000230e+00 (|T^5| = 1.61346442e+00) ==> Suspected discontinuity encountered at r=1.71000230e+00 (|T^5| = 1.45425300e+00) ==> Suspected discontinuity encountered at r=1.72000230e+00 (|T^5| = 1.22969451e+00) ==> Suspected discontinuity encountered at r=1.73000230e+00 (|T^5| = 1.15515639e+00) ==> Suspected discontinuity encountered at r=1.74000230e+00 (|T^5| = 1.01241382e+00) ==> Suspected discontinuity encountered at r=1.13700023e+01 (|T^5| = 4.03655909e+00) ----------------------------------------------------------------------------------------------------- DIMER Tl--Tl ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.90000417e+00 -5.76523563e-01 34 68 none Cutoff separation: 1.03344000e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.27043168e-04 ** NO ** 2nd-Deriv -2.21443816e-04 ** NO ** 3rd-Deriv 1.71224855e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.45000,10.33440] at 889 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-TlTl.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-TlTl.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-TlTl.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-TlTl.dat") ==> Suspected discontinuity encountered at r=1.47000209e+00 (|T^5| = 4.36822916e+00) ==> Suspected discontinuity encountered at r=1.48000209e+00 (|T^5| = 3.83495203e+00) ==> Suspected discontinuity encountered at r=1.49000209e+00 (|T^5| = 3.33734776e+00) ==> Suspected discontinuity encountered at r=1.50000209e+00 (|T^5| = 2.93456463e+00) ==> Suspected discontinuity encountered at r=1.51000209e+00 (|T^5| = 2.55562122e+00) ==> Suspected discontinuity encountered at r=1.52000209e+00 (|T^5| = 2.25818611e+00) ==> Suspected discontinuity encountered at r=1.53000209e+00 (|T^5| = 1.96336408e+00) ==> Suspected discontinuity encountered at r=1.54000209e+00 (|T^5| = 1.73492239e+00) ==> Suspected discontinuity encountered at r=1.55000209e+00 (|T^5| = 1.52176420e+00) ==> Suspected discontinuity encountered at r=1.56000209e+00 (|T^5| = 1.34106962e+00) ==> Suspected discontinuity encountered at r=1.57000209e+00 (|T^5| = 1.17408513e+00) ==> Suspected discontinuity encountered at r=1.58000209e+00 (|T^5| = 1.04244738e+00) ----------------------------------------------------------------------------------------------------- DIMER Tm--Tm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.80000547e+00 -5.20613221e-01 35 70 none Cutoff separation: 1.35417000e+01 -4.74517452e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -4.74517452e-13 yes 1st-Deriv 2.25372830e-04 ** NO ** 2nd-Deriv -1.16451348e-04 ** NO ** 3rd-Deriv 6.87488723e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.90000,13.54170] at 1165 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-TmTm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-TmTm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-TmTm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-TmTm.dat") ==> Suspected discontinuity encountered at r=1.35100027e+01 (|T^5| = 2.39366118e+00) ----------------------------------------------------------------------------------------------------- DIMER Ts--Ts ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.30000474e+00 -1.24568044e+00 33 66 none Cutoff separation: 1.17599000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 6.20957597e-04 ** NO ** 2nd-Deriv -3.69468018e-04 ** NO ** 3rd-Deriv 2.51124821e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.65000,11.75990] at 1011 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-TsTs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-TsTs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-TsTs.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-TsTs.dat") ==> Suspected discontinuity encountered at r=1.67000237e+00 (|T^5| = 3.47404281e+00) ==> Suspected discontinuity encountered at r=1.68000237e+00 (|T^5| = 3.13738387e+00) ==> Suspected discontinuity encountered at r=1.69000237e+00 (|T^5| = 2.72938168e+00) ==> Suspected discontinuity encountered at r=1.70000237e+00 (|T^5| = 2.48336279e+00) ==> Suspected discontinuity encountered at r=1.71000237e+00 (|T^5| = 2.20017890e+00) ==> Suspected discontinuity encountered at r=1.72000237e+00 (|T^5| = 1.91440117e+00) ==> Suspected discontinuity encountered at r=1.73000237e+00 (|T^5| = 1.73477163e+00) ==> Suspected discontinuity encountered at r=1.74000237e+00 (|T^5| = 1.55488115e+00) ==> Suspected discontinuity encountered at r=1.75000237e+00 (|T^5| = 1.37523457e+00) ==> Suspected discontinuity encountered at r=1.76000237e+00 (|T^5| = 1.23061366e+00) ==> Suspected discontinuity encountered at r=1.77000237e+00 (|T^5| = 1.09521570e+00) ----------------------------------------------------------------------------------------------------- DIMER U--U ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.91999666e+00 -7.36924326e-01 34 68 none Cutoff separation: 1.39693000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.09248683e-04 ** NO ** 2nd-Deriv -1.54900513e-04 ** NO ** 3rd-Deriv 8.86273779e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.96000,13.96930] at 1201 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-UU.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-UU.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-UU.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-UU.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER V--V ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.05999991e+00 -2.74980268e+00 34 68 none Cutoff separation: 1.09046000e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.47827437e-03 ** NO ** 2nd-Deriv -9.48581187e-04 ** NO ** 3rd-Deriv 6.95217269e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.53000,10.90460] at 938 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-VV.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-VV.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-VV.dat") ==> Suspected discontinuity encountered at r=1.54999995e+00 (|T^5| = 1.13133198e+00) ==> Suspected discontinuity encountered at r=1.55999995e+00 (|T^5| = 1.00155618e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-VV.dat") ==> Suspected discontinuity encountered at r=1.54999995e+00 (|T^5| = 1.38564762e+01) ==> Suspected discontinuity encountered at r=1.55999995e+00 (|T^5| = 1.21535236e+01) ==> Suspected discontinuity encountered at r=1.56999995e+00 (|T^5| = 1.07138465e+01) ==> Suspected discontinuity encountered at r=1.57999995e+00 (|T^5| = 9.42861067e+00) ==> Suspected discontinuity encountered at r=1.58999995e+00 (|T^5| = 8.34327977e+00) ==> Suspected discontinuity encountered at r=1.59999995e+00 (|T^5| = 7.31905277e+00) ==> Suspected discontinuity encountered at r=1.60999995e+00 (|T^5| = 6.49416632e+00) ==> Suspected discontinuity encountered at r=1.61999995e+00 (|T^5| = 5.73284013e+00) ==> Suspected discontinuity encountered at r=1.62999995e+00 (|T^5| = 5.06134024e+00) ==> Suspected discontinuity encountered at r=1.63999995e+00 (|T^5| = 4.49800845e+00) ==> Suspected discontinuity encountered at r=1.64999995e+00 (|T^5| = 3.96749763e+00) ==> Suspected discontinuity encountered at r=1.65999995e+00 (|T^5| = 3.51097854e+00) ==> Suspected discontinuity encountered at r=1.66999995e+00 (|T^5| = 3.15443505e+00) ==> Suspected discontinuity encountered at r=1.67999995e+00 (|T^5| = 2.74210284e+00) ==> Suspected discontinuity encountered at r=1.68999995e+00 (|T^5| = 2.48454957e+00) ==> Suspected discontinuity encountered at r=1.69999995e+00 (|T^5| = 2.16873780e+00) ==> Suspected discontinuity encountered at r=1.70999995e+00 (|T^5| = 2.00179801e+00) ==> Suspected discontinuity encountered at r=1.71999995e+00 (|T^5| = 1.67410560e+00) ==> Suspected discontinuity encountered at r=1.72999995e+00 (|T^5| = 1.56888230e+00) ==> Suspected discontinuity encountered at r=1.73999995e+00 (|T^5| = 1.37704898e+00) ==> Suspected discontinuity encountered at r=1.74999995e+00 (|T^5| = 1.23047975e+00) ==> Suspected discontinuity encountered at r=1.75999995e+00 (|T^5| = 1.08819323e+00) ----------------------------------------------------------------------------------------------------- DIMER W--W ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.23999793e+00 -6.85718848e+00 33 66 none Cutoff separation: 1.15460000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.48166327e-03 ** NO ** 2nd-Deriv -2.11004477e-03 ** NO ** 3rd-Deriv 1.46040553e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.62000,11.54600] at 993 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-WW.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-WW.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-WW.dat") ==> Suspected discontinuity encountered at r=1.63999896e+00 (|T^5| = 1.92268029e+00) ==> Suspected discontinuity encountered at r=1.64999896e+00 (|T^5| = 1.71341041e+00) ==> Suspected discontinuity encountered at r=1.65999896e+00 (|T^5| = 1.52797111e+00) ==> Suspected discontinuity encountered at r=1.66999896e+00 (|T^5| = 1.36363633e+00) ==> Suspected discontinuity encountered at r=1.67999896e+00 (|T^5| = 1.21763514e+00) ==> Suspected discontinuity encountered at r=1.68999896e+00 (|T^5| = 1.08728161e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-WW.dat") ==> Suspected discontinuity encountered at r=1.63999896e+00 (|T^5| = 2.23373727e+01) ==> Suspected discontinuity encountered at r=1.64999896e+00 (|T^5| = 1.95449675e+01) ==> Suspected discontinuity encountered at r=1.65999896e+00 (|T^5| = 1.75628678e+01) ==> Suspected discontinuity encountered at r=1.66999896e+00 (|T^5| = 1.53781802e+01) ==> Suspected discontinuity encountered at r=1.67999896e+00 (|T^5| = 1.38328978e+01) ==> Suspected discontinuity encountered at r=1.68999896e+00 (|T^5| = 1.20877935e+01) ==> Suspected discontinuity encountered at r=1.69999896e+00 (|T^5| = 1.09456235e+01) ==> Suspected discontinuity encountered at r=1.70999896e+00 (|T^5| = 9.71711774e+00) ==> Suspected discontinuity encountered at r=1.71999896e+00 (|T^5| = 8.43458228e+00) ==> Suspected discontinuity encountered at r=1.72999896e+00 (|T^5| = 7.71507325e+00) ==> Suspected discontinuity encountered at r=1.73999896e+00 (|T^5| = 6.83048715e+00) ==> Suspected discontinuity encountered at r=1.74999896e+00 (|T^5| = 6.07967022e+00) ==> Suspected discontinuity encountered at r=1.75999896e+00 (|T^5| = 5.41648658e+00) ==> Suspected discontinuity encountered at r=1.76999896e+00 (|T^5| = 4.88005319e+00) ==> Suspected discontinuity encountered at r=1.77999896e+00 (|T^5| = 4.31342958e+00) ==> Suspected discontinuity encountered at r=1.78999896e+00 (|T^5| = 3.88771670e+00) ==> Suspected discontinuity encountered at r=1.79999896e+00 (|T^5| = 3.45205154e+00) ==> Suspected discontinuity encountered at r=1.80999896e+00 (|T^5| = 3.12240117e+00) ==> Suspected discontinuity encountered at r=1.81999896e+00 (|T^5| = 2.76783095e+00) ==> Suspected discontinuity encountered at r=1.82999896e+00 (|T^5| = 2.50821663e+00) ==> Suspected discontinuity encountered at r=1.83999896e+00 (|T^5| = 2.21665549e+00) ==> Suspected discontinuity encountered at r=1.84999896e+00 (|T^5| = 2.03185809e+00) ==> Suspected discontinuity encountered at r=1.85999896e+00 (|T^5| = 1.77870257e+00) ==> Suspected discontinuity encountered at r=1.86999896e+00 (|T^5| = 1.63901879e+00) ==> Suspected discontinuity encountered at r=1.87999896e+00 (|T^5| = 1.44129905e+00) ==> Suspected discontinuity encountered at r=1.88999896e+00 (|T^5| = 1.32283228e+00) ==> Suspected discontinuity encountered at r=1.89999896e+00 (|T^5| = 1.16551029e+00) ==> Suspected discontinuity encountered at r=1.90999896e+00 (|T^5| = 1.06898311e+00) ----------------------------------------------------------------------------------------------------- DIMER Xe--Xe ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.80000403e+00 -2.38646774e-02 34 68 none Cutoff separation: 9.97807000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.40208689e-05 ** NO ** 2nd-Deriv -9.83226883e-06 ** NO ** 3rd-Deriv 7.87565478e-06 ** NO ** C o n t i n u i t y Checking continuity for r = [1.40000,9.97807] at 858 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-XeXe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-XeXe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-XeXe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-XeXe.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Y--Y ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.80000546e+00 -2.75705561e+00 35 71 none Cutoff separation: 1.35417000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.19352555e-03 ** NO ** 2nd-Deriv -6.16718627e-04 ** NO ** 3rd-Deriv 3.63945375e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.90000,13.54170] at 1165 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-YY.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-YY.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-YY.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-YY.dat") ==> Suspected discontinuity encountered at r=1.92000273e+00 (|T^5| = 2.58200387e+00) ==> Suspected discontinuity encountered at r=1.93000273e+00 (|T^5| = 2.38456319e+00) ==> Suspected discontinuity encountered at r=1.94000273e+00 (|T^5| = 2.07502911e+00) ==> Suspected discontinuity encountered at r=1.95000273e+00 (|T^5| = 1.95215860e+00) ==> Suspected discontinuity encountered at r=1.96000273e+00 (|T^5| = 1.71938933e+00) ==> Suspected discontinuity encountered at r=1.97000273e+00 (|T^5| = 1.54278735e+00) ==> Suspected discontinuity encountered at r=1.98000273e+00 (|T^5| = 1.44212102e+00) ==> Suspected discontinuity encountered at r=1.99000273e+00 (|T^5| = 1.22798193e+00) ==> Suspected discontinuity encountered at r=2.00000273e+00 (|T^5| = 1.21015770e+00) ==> Suspected discontinuity encountered at r=2.01000273e+00 (|T^5| = 1.01607048e+00) ==> Suspected discontinuity encountered at r=1.35100027e+01 (|T^5| = 1.26763370e+01) ----------------------------------------------------------------------------------------------------- DIMER Yb--Yb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.73999865e+00 -1.30271686e-01 35 70 none Cutoff separation: 1.33278000e+01 -1.12449329e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.12449329e-13 yes 1st-Deriv 5.73010784e-05 ** NO ** 2nd-Deriv -3.00829535e-05 ** NO ** 3rd-Deriv 1.80449728e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.87000,13.32780] at 1146 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-YbYb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-YbYb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-YbYb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-YbYb.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Zn--Zn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.43999678e+00 -1.91358990e-01 32 64 none Cutoff separation: 8.69517000e+00 -1.67016574e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.67016574e-13 yes 1st-Deriv 1.29012324e-04 ** NO ** 2nd-Deriv -1.03817190e-04 ** NO ** 3rd-Deriv 9.54520926e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.22000,8.69517] at 748 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ZnZn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ZnZn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ZnZn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ZnZn.dat") ==> Suspected discontinuity encountered at r=1.23999839e+00 (|T^5| = 5.43598673e+00) ==> Suspected discontinuity encountered at r=1.24999839e+00 (|T^5| = 4.63813594e+00) ==> Suspected discontinuity encountered at r=1.25999839e+00 (|T^5| = 3.95221211e+00) ==> Suspected discontinuity encountered at r=1.26999839e+00 (|T^5| = 3.37765840e+00) ==> Suspected discontinuity encountered at r=1.27999839e+00 (|T^5| = 2.88901628e+00) ==> Suspected discontinuity encountered at r=1.28999839e+00 (|T^5| = 2.47328518e+00) ==> Suspected discontinuity encountered at r=1.29999839e+00 (|T^5| = 2.12018424e+00) ==> Suspected discontinuity encountered at r=1.30999839e+00 (|T^5| = 1.82098318e+00) ==> Suspected discontinuity encountered at r=1.31999839e+00 (|T^5| = 1.56272058e+00) ==> Suspected discontinuity encountered at r=1.32999839e+00 (|T^5| = 1.34682369e+00) ==> Suspected discontinuity encountered at r=1.33999839e+00 (|T^5| = 1.15679225e+00) ==> Suspected discontinuity encountered at r=1.34999839e+00 (|T^5| = 1.00177953e+00) ----------------------------------------------------------------------------------------------------- DIMER Zr--Zr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.50000504e+00 -3.04903025e+00 33 66 none Cutoff separation: 1.24726000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.43307185e-03 ** NO ** 2nd-Deriv -8.03973336e-04 ** NO ** 3rd-Deriv 5.15126458e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.75000,12.47260] at 1073 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ZrZr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ZrZr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ZrZr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ZrZr.dat") ==> Suspected discontinuity encountered at r=1.77000252e+00 (|T^5| = 5.41719218e+00) ==> Suspected discontinuity encountered at r=1.78000252e+00 (|T^5| = 4.88969233e+00) ==> Suspected discontinuity encountered at r=1.79000252e+00 (|T^5| = 4.34482192e+00) ==> Suspected discontinuity encountered at r=1.80000252e+00 (|T^5| = 3.89117032e+00) ==> Suspected discontinuity encountered at r=1.81000252e+00 (|T^5| = 3.48119562e+00) ==> Suspected discontinuity encountered at r=1.82000252e+00 (|T^5| = 3.14658287e+00) ==> Suspected discontinuity encountered at r=1.83000252e+00 (|T^5| = 2.79396934e+00) ==> Suspected discontinuity encountered at r=1.84000252e+00 (|T^5| = 2.48188367e+00) ==> Suspected discontinuity encountered at r=1.85000252e+00 (|T^5| = 2.31195311e+00) ==> Suspected discontinuity encountered at r=1.86000252e+00 (|T^5| = 1.97111937e+00) ==> Suspected discontinuity encountered at r=1.87000252e+00 (|T^5| = 1.84419283e+00) ==> Suspected discontinuity encountered at r=1.88000252e+00 (|T^5| = 1.63591706e+00) ==> Suspected discontinuity encountered at r=1.89000252e+00 (|T^5| = 1.46650458e+00) ==> Suspected discontinuity encountered at r=1.90000252e+00 (|T^5| = 1.32523860e+00) ==> Suspected discontinuity encountered at r=1.91000252e+00 (|T^5| = 1.19204843e+00) ==> Suspected discontinuity encountered at r=1.92000252e+00 (|T^5| = 1.07444825e+00) ==> Suspected discontinuity encountered at r=1.24400025e+01 (|T^5| = 2.54303999e+01) ----------------------------------------------------------------------------------------------------- DIMER Ac--Ag ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.59999957e+00 -1.92461359e+00 33 67 none Cutoff separation: 1.28289500e+01 -2.98524855e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.98524855e-12 yes 1st-Deriv 8.79455377e-04 ** NO ** 2nd-Deriv -4.79665900e-04 ** NO ** 3rd-Deriv 2.98911052e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.80000,12.82895] at 1103 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcAg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcAg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcAg.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcAg.dat") ==> Suspected discontinuity encountered at r=1.81999979e+00 (|T^5| = 2.77421446e+00) ==> Suspected discontinuity encountered at r=1.82999979e+00 (|T^5| = 2.48543634e+00) ==> Suspected discontinuity encountered at r=1.83999979e+00 (|T^5| = 2.20781363e+00) ==> Suspected discontinuity encountered at r=1.84999979e+00 (|T^5| = 2.01016961e+00) ==> Suspected discontinuity encountered at r=1.85999979e+00 (|T^5| = 1.78386832e+00) ==> Suspected discontinuity encountered at r=1.86999979e+00 (|T^5| = 1.61916334e+00) ==> Suspected discontinuity encountered at r=1.87999979e+00 (|T^5| = 1.43651920e+00) ==> Suspected discontinuity encountered at r=1.88999979e+00 (|T^5| = 1.30889170e+00) ==> Suspected discontinuity encountered at r=1.89999979e+00 (|T^5| = 1.17761239e+00) ==> Suspected discontinuity encountered at r=1.90999979e+00 (|T^5| = 1.04232370e+00) ----------------------------------------------------------------------------------------------------- DIMER Ac--Al ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.35999473e+00 -2.46245856e+00 33 66 none Cutoff separation: 1.19737000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.20557772e-03 ** NO ** 2nd-Deriv -7.04507091e-04 ** NO ** 3rd-Deriv 4.70297737e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.68000,11.97370] at 1030 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcAl.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcAl.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcAl.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcAl.dat") ==> Suspected discontinuity encountered at r=1.69999737e+00 (|T^5| = 6.03501007e+00) ==> Suspected discontinuity encountered at r=1.70999737e+00 (|T^5| = 5.42304481e+00) ==> Suspected discontinuity encountered at r=1.71999737e+00 (|T^5| = 4.68620493e+00) ==> Suspected discontinuity encountered at r=1.72999737e+00 (|T^5| = 4.27784404e+00) ==> Suspected discontinuity encountered at r=1.73999737e+00 (|T^5| = 3.80193800e+00) ==> Suspected discontinuity encountered at r=1.74999737e+00 (|T^5| = 3.37065793e+00) ==> Suspected discontinuity encountered at r=1.75999737e+00 (|T^5| = 3.02667948e+00) ==> Suspected discontinuity encountered at r=1.76999737e+00 (|T^5| = 2.69785024e+00) ==> Suspected discontinuity encountered at r=1.77999737e+00 (|T^5| = 2.40041357e+00) ==> Suspected discontinuity encountered at r=1.78999737e+00 (|T^5| = 2.14872922e+00) ==> Suspected discontinuity encountered at r=1.79999737e+00 (|T^5| = 1.95008198e+00) ==> Suspected discontinuity encountered at r=1.80999737e+00 (|T^5| = 1.69981714e+00) ==> Suspected discontinuity encountered at r=1.81999737e+00 (|T^5| = 1.55723250e+00) ==> Suspected discontinuity encountered at r=1.82999737e+00 (|T^5| = 1.39580265e+00) ==> Suspected discontinuity encountered at r=1.83999737e+00 (|T^5| = 1.21620993e+00) ==> Suspected discontinuity encountered at r=1.84999737e+00 (|T^5| = 1.14624698e+00) ==> Suspected discontinuity encountered at r=1.19399974e+01 (|T^5| = 5.70482217e+00) ----------------------------------------------------------------------------------------------------- DIMER Ac--Am ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.95000007e+00 -9.32067213e-01 34 68 none Cutoff separation: 1.40762000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.88172819e-04 ** NO ** 2nd-Deriv -1.92957117e-04 ** NO ** 3rd-Deriv 1.09557940e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.97500,14.07620] at 1211 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcAm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcAm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcAm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcAm.dat") ==> Suspected discontinuity encountered at r=1.40450000e+01 (|T^5| = 2.79751584e+00) ----------------------------------------------------------------------------------------------------- DIMER Ac--Ar ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.21000013e+00 -1.66539643e-01 34 68 none Cutoff separation: 1.14391600e+01 -3.67836837e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -3.67836837e-13 yes 1st-Deriv 8.53458369e-05 ** NO ** 2nd-Deriv -5.22040692e-05 ** NO ** 3rd-Deriv 3.64841698e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.60500,11.43916] at 984 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcAr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcAr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcAr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcAr.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ac--As ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.33999807e+00 -2.98177781e+00 33 66 none Cutoff separation: 1.19024300e+01 -4.69437510e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -4.69437510e-12 yes 1st-Deriv 1.46857616e-03 ** NO ** 2nd-Deriv -8.63330313e-04 ** NO ** 3rd-Deriv 5.79876629e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.67000,11.90243] at 1024 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcAs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcAs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcAs.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcAs.dat") ==> Suspected discontinuity encountered at r=1.68999903e+00 (|T^5| = 7.60747054e+00) ==> Suspected discontinuity encountered at r=1.69999903e+00 (|T^5| = 6.80845033e+00) ==> Suspected discontinuity encountered at r=1.70999903e+00 (|T^5| = 6.16008273e+00) ==> Suspected discontinuity encountered at r=1.71999903e+00 (|T^5| = 5.20462850e+00) ==> Suspected discontinuity encountered at r=1.72999903e+00 (|T^5| = 4.88219675e+00) ==> Suspected discontinuity encountered at r=1.73999903e+00 (|T^5| = 4.25974424e+00) ==> Suspected discontinuity encountered at r=1.74999903e+00 (|T^5| = 3.80633073e+00) ==> Suspected discontinuity encountered at r=1.75999903e+00 (|T^5| = 3.41632035e+00) ==> Suspected discontinuity encountered at r=1.76999903e+00 (|T^5| = 3.01373167e+00) ==> Suspected discontinuity encountered at r=1.77999903e+00 (|T^5| = 2.74358694e+00) ==> Suspected discontinuity encountered at r=1.78999903e+00 (|T^5| = 2.40541543e+00) ==> Suspected discontinuity encountered at r=1.79999903e+00 (|T^5| = 2.18258074e+00) ==> Suspected discontinuity encountered at r=1.80999903e+00 (|T^5| = 1.94086242e+00) ==> Suspected discontinuity encountered at r=1.81999903e+00 (|T^5| = 1.74971936e+00) ==> Suspected discontinuity encountered at r=1.82999903e+00 (|T^5| = 1.54936174e+00) ==> Suspected discontinuity encountered at r=1.83999903e+00 (|T^5| = 1.40784653e+00) ==> Suspected discontinuity encountered at r=1.84999903e+00 (|T^5| = 1.26474191e+00) ==> Suspected discontinuity encountered at r=1.85999903e+00 (|T^5| = 1.11378228e+00) ==> Suspected discontinuity encountered at r=1.86999903e+00 (|T^5| = 1.02536070e+00) ==> Suspected discontinuity encountered at r=1.18699990e+01 (|T^5| = 2.56451429e+01) ----------------------------------------------------------------------------------------------------- DIMER Ac--At ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.64999964e+00 -1.76371067e+00 34 68 none Cutoff separation: 1.30071500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 7.94881832e-04 ** NO ** 2nd-Deriv -4.27601508e-04 ** NO ** 3rd-Deriv 2.62793862e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.82500,13.00715] at 1119 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcAt.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcAt.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcAt.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcAt.dat") ==> Suspected discontinuity encountered at r=1.84499982e+00 (|T^5| = 2.27955766e+00) ==> Suspected discontinuity encountered at r=1.85499982e+00 (|T^5| = 2.03359027e+00) ==> Suspected discontinuity encountered at r=1.86499982e+00 (|T^5| = 1.83919514e+00) ==> Suspected discontinuity encountered at r=1.87499982e+00 (|T^5| = 1.66701244e+00) ==> Suspected discontinuity encountered at r=1.88499982e+00 (|T^5| = 1.45656489e+00) ==> Suspected discontinuity encountered at r=1.89499982e+00 (|T^5| = 1.36086509e+00) ==> Suspected discontinuity encountered at r=1.90499982e+00 (|T^5| = 1.19708311e+00) ==> Suspected discontinuity encountered at r=1.91499982e+00 (|T^5| = 1.07076595e+00) ==> Suspected discontinuity encountered at r=1.29749998e+01 (|T^5| = 1.11628922e+01) ----------------------------------------------------------------------------------------------------- DIMER Ac--Au ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.50999495e+00 -2.27532788e+00 33 66 none Cutoff separation: 1.25082400e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.06635727e-03 ** NO ** 2nd-Deriv -5.96527812e-04 ** NO ** 3rd-Deriv 3.81144396e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.75500,12.50824] at 1076 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcAu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcAu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcAu.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcAu.dat") ==> Suspected discontinuity encountered at r=1.77499747e+00 (|T^5| = 3.92974063e+00) ==> Suspected discontinuity encountered at r=1.78499747e+00 (|T^5| = 3.58602440e+00) ==> Suspected discontinuity encountered at r=1.79499747e+00 (|T^5| = 3.15887536e+00) ==> Suspected discontinuity encountered at r=1.80499747e+00 (|T^5| = 2.86762821e+00) ==> Suspected discontinuity encountered at r=1.81499747e+00 (|T^5| = 2.52554701e+00) ==> Suspected discontinuity encountered at r=1.82499747e+00 (|T^5| = 2.30846200e+00) ==> Suspected discontinuity encountered at r=1.83499747e+00 (|T^5| = 2.02865794e+00) ==> Suspected discontinuity encountered at r=1.84499747e+00 (|T^5| = 1.85276245e+00) ==> Suspected discontinuity encountered at r=1.85499747e+00 (|T^5| = 1.62906910e+00) ==> Suspected discontinuity encountered at r=1.86499747e+00 (|T^5| = 1.51107939e+00) ==> Suspected discontinuity encountered at r=1.87499747e+00 (|T^5| = 1.31251399e+00) ==> Suspected discontinuity encountered at r=1.88499747e+00 (|T^5| = 1.19631320e+00) ==> Suspected discontinuity encountered at r=1.89499747e+00 (|T^5| = 1.08758680e+00) ==> Suspected discontinuity encountered at r=1.24749975e+01 (|T^5| = 1.11678301e+01) ----------------------------------------------------------------------------------------------------- DIMER Ac--B ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.99999870e+00 -2.58103644e+00 34 68 none Cutoff separation: 1.06908050e+01 -1.13991017e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.13991017e-11 yes 1st-Deriv 1.41527566e-03 ** NO ** 2nd-Deriv -9.26289585e-04 ** NO ** 3rd-Deriv 6.92676757e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.50000,10.69080] at 920 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcB.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcB.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcB.dat") ==> Suspected discontinuity encountered at r=1.51999935e+00 (|T^5| = 1.21250529e+00) ==> Suspected discontinuity encountered at r=1.52999935e+00 (|T^5| = 1.07086059e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcB.dat") ==> Suspected discontinuity encountered at r=1.51999935e+00 (|T^5| = 1.51328487e+01) ==> Suspected discontinuity encountered at r=1.52999935e+00 (|T^5| = 1.32480554e+01) ==> Suspected discontinuity encountered at r=1.53999935e+00 (|T^5| = 1.16699983e+01) ==> Suspected discontinuity encountered at r=1.54999935e+00 (|T^5| = 1.02318617e+01) ==> Suspected discontinuity encountered at r=1.55999935e+00 (|T^5| = 8.97214247e+00) ==> Suspected discontinuity encountered at r=1.56999935e+00 (|T^5| = 7.97537499e+00) ==> Suspected discontinuity encountered at r=1.57999935e+00 (|T^5| = 6.94580504e+00) ==> Suspected discontinuity encountered at r=1.58999935e+00 (|T^5| = 6.17673274e+00) ==> Suspected discontinuity encountered at r=1.59999935e+00 (|T^5| = 5.42534073e+00) ==> Suspected discontinuity encountered at r=1.60999935e+00 (|T^5| = 4.81054085e+00) ==> Suspected discontinuity encountered at r=1.61999935e+00 (|T^5| = 4.22251817e+00) ==> Suspected discontinuity encountered at r=1.62999935e+00 (|T^5| = 3.76707462e+00) ==> Suspected discontinuity encountered at r=1.63999935e+00 (|T^5| = 3.31111296e+00) ==> Suspected discontinuity encountered at r=1.64999935e+00 (|T^5| = 2.94771383e+00) ==> Suspected discontinuity encountered at r=1.65999935e+00 (|T^5| = 2.59660580e+00) ==> Suspected discontinuity encountered at r=1.66999935e+00 (|T^5| = 2.32554485e+00) ==> Suspected discontinuity encountered at r=1.67999935e+00 (|T^5| = 2.04582763e+00) ==> Suspected discontinuity encountered at r=1.68999935e+00 (|T^5| = 1.81805493e+00) ==> Suspected discontinuity encountered at r=1.69999935e+00 (|T^5| = 1.62190583e+00) ==> Suspected discontinuity encountered at r=1.70999935e+00 (|T^5| = 1.47346595e+00) ==> Suspected discontinuity encountered at r=1.71999935e+00 (|T^5| = 1.23860833e+00) ==> Suspected discontinuity encountered at r=1.72999935e+00 (|T^5| = 1.16388899e+00) ==> Suspected discontinuity encountered at r=1.73999935e+00 (|T^5| = 1.01756664e+00) ==> Suspected discontinuity encountered at r=1.06599994e+01 (|T^5| = 9.18621174e+00) ----------------------------------------------------------------------------------------------------- DIMER Ac--Ba ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.29999497e+00 -2.06542758e+00 34 69 none Cutoff separation: 1.53235000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 7.90141728e-04 ** NO ** 2nd-Deriv -3.60808413e-04 ** NO ** 3rd-Deriv 1.88154535e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [2.15000,15.32350] at 1318 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcBa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcBa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcBa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcBa.dat") ==> Suspected discontinuity encountered at r=1.52899975e+01 (|T^5| = 7.01573543e+00) ----------------------------------------------------------------------------------------------------- DIMER Ac--Be ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.10999999e+00 -1.13419701e+00 33 67 none Cutoff separation: 1.10828000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 5.99925940e-04 ** NO ** 2nd-Deriv -3.78763471e-04 ** NO ** 3rd-Deriv 2.73160730e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.55500,11.08280] at 953 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcBe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcBe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcBe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcBe.dat") ==> Suspected discontinuity encountered at r=1.57500000e+00 (|T^5| = 5.04623889e+00) ==> Suspected discontinuity encountered at r=1.58500000e+00 (|T^5| = 4.42626491e+00) ==> Suspected discontinuity encountered at r=1.59500000e+00 (|T^5| = 3.93292574e+00) ==> Suspected discontinuity encountered at r=1.60500000e+00 (|T^5| = 3.44000291e+00) ==> Suspected discontinuity encountered at r=1.61500000e+00 (|T^5| = 3.06633422e+00) ==> Suspected discontinuity encountered at r=1.62500000e+00 (|T^5| = 2.69192423e+00) ==> Suspected discontinuity encountered at r=1.63500000e+00 (|T^5| = 2.39815228e+00) ==> Suspected discontinuity encountered at r=1.64500000e+00 (|T^5| = 2.10486258e+00) ==> Suspected discontinuity encountered at r=1.65500000e+00 (|T^5| = 1.88675348e+00) ==> Suspected discontinuity encountered at r=1.66500000e+00 (|T^5| = 1.64860602e+00) ==> Suspected discontinuity encountered at r=1.67500000e+00 (|T^5| = 1.48856159e+00) ==> Suspected discontinuity encountered at r=1.68500000e+00 (|T^5| = 1.30009198e+00) ==> Suspected discontinuity encountered at r=1.69500000e+00 (|T^5| = 1.16303501e+00) ==> Suspected discontinuity encountered at r=1.70500000e+00 (|T^5| = 1.04946753e+00) ----------------------------------------------------------------------------------------------------- DIMER Ac--Bh ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.55999502e+00 -2.99490332e+00 33 66 none Cutoff separation: 1.26864000e+01 -6.17817386e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -6.17817386e-12 yes 1st-Deriv 1.38389679e-03 ** NO ** 2nd-Deriv -7.63275724e-04 ** NO ** 3rd-Deriv 4.80991374e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.78000,12.68640] at 1091 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcBh.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcBh.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcBh.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcBh.dat") ==> Suspected discontinuity encountered at r=1.79999751e+00 (|T^5| = 4.68888980e+00) ==> Suspected discontinuity encountered at r=1.80999751e+00 (|T^5| = 4.21901605e+00) ==> Suspected discontinuity encountered at r=1.81999751e+00 (|T^5| = 3.73108129e+00) ==> Suspected discontinuity encountered at r=1.82999751e+00 (|T^5| = 3.41023263e+00) ==> Suspected discontinuity encountered at r=1.83999751e+00 (|T^5| = 3.00832358e+00) ==> Suspected discontinuity encountered at r=1.84999751e+00 (|T^5| = 2.71239000e+00) ==> Suspected discontinuity encountered at r=1.85999751e+00 (|T^5| = 2.44742587e+00) ==> Suspected discontinuity encountered at r=1.86999751e+00 (|T^5| = 2.18903412e+00) ==> Suspected discontinuity encountered at r=1.87999751e+00 (|T^5| = 1.96673138e+00) ==> Suspected discontinuity encountered at r=1.88999751e+00 (|T^5| = 1.77687587e+00) ==> Suspected discontinuity encountered at r=1.89999751e+00 (|T^5| = 1.59562023e+00) ==> Suspected discontinuity encountered at r=1.90999751e+00 (|T^5| = 1.42740179e+00) ==> Suspected discontinuity encountered at r=1.91999751e+00 (|T^5| = 1.31185300e+00) ==> Suspected discontinuity encountered at r=1.92999751e+00 (|T^5| = 1.14819132e+00) ==> Suspected discontinuity encountered at r=1.93999751e+00 (|T^5| = 1.06239785e+00) ----------------------------------------------------------------------------------------------------- DIMER Ac--Bi ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.62999737e+00 -2.16098255e+00 35 70 none Cutoff separation: 1.29358500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 9.79303940e-04 ** NO ** 2nd-Deriv -5.29727111e-04 ** NO ** 3rd-Deriv 3.27252665e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.81500,12.93585] at 1113 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcBi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcBi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcBi.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcBi.dat") ==> Suspected discontinuity encountered at r=1.83499868e+00 (|T^5| = 2.92418997e+00) ==> Suspected discontinuity encountered at r=1.84499868e+00 (|T^5| = 2.64583941e+00) ==> Suspected discontinuity encountered at r=1.85499868e+00 (|T^5| = 2.29521187e+00) ==> Suspected discontinuity encountered at r=1.86499868e+00 (|T^5| = 2.15344190e+00) ==> Suspected discontinuity encountered at r=1.87499868e+00 (|T^5| = 1.85857525e+00) ==> Suspected discontinuity encountered at r=1.88499868e+00 (|T^5| = 1.72009288e+00) ==> Suspected discontinuity encountered at r=1.89499868e+00 (|T^5| = 1.54030614e+00) ==> Suspected discontinuity encountered at r=1.90499868e+00 (|T^5| = 1.35530930e+00) ==> Suspected discontinuity encountered at r=1.91499868e+00 (|T^5| = 1.26774685e+00) ==> Suspected discontinuity encountered at r=1.92499868e+00 (|T^5| = 1.10568124e+00) ==> Suspected discontinuity encountered at r=1.93499868e+00 (|T^5| = 1.01780858e+00) ==> Suspected discontinuity encountered at r=1.29049987e+01 (|T^5| = 5.46267718e+00) ----------------------------------------------------------------------------------------------------- DIMER Ac--Bk ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.82999765e+00 -1.68196476e+00 35 70 none Cutoff separation: 1.36486000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 7.22411000e-04 ** NO ** 2nd-Deriv -3.70363058e-04 ** NO ** 3rd-Deriv 2.16845310e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.91500,13.64860] at 1174 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcBk.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcBk.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcBk.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcBk.dat") ==> Suspected discontinuity encountered at r=1.93499883e+00 (|T^5| = 1.46124718e+00) ==> Suspected discontinuity encountered at r=1.94499883e+00 (|T^5| = 1.38123130e+00) ==> Suspected discontinuity encountered at r=1.95499883e+00 (|T^5| = 1.20374640e+00) ==> Suspected discontinuity encountered at r=1.96499883e+00 (|T^5| = 1.09781591e+00) ==> Suspected discontinuity encountered at r=1.97499883e+00 (|T^5| = 1.00783099e+00) ==> Suspected discontinuity encountered at r=1.36149988e+01 (|T^5| = 5.18813718e+00) ----------------------------------------------------------------------------------------------------- DIMER Ac--Br ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.34999921e+00 -2.10346705e+00 33 66 none Cutoff separation: 1.19380650e+01 -2.93448382e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.93448382e-12 yes 1st-Deriv 1.03290343e-03 ** NO ** 2nd-Deriv -6.05399320e-04 ** NO ** 3rd-Deriv 4.05417266e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.67500,11.93806] at 1027 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcBr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcBr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcBr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcBr.dat") ==> Suspected discontinuity encountered at r=1.69499961e+00 (|T^5| = 5.24490326e+00) ==> Suspected discontinuity encountered at r=1.70499961e+00 (|T^5| = 4.75369253e+00) ==> Suspected discontinuity encountered at r=1.71499961e+00 (|T^5| = 4.11657682e+00) ==> Suspected discontinuity encountered at r=1.72499961e+00 (|T^5| = 3.69519861e+00) ==> Suspected discontinuity encountered at r=1.73499961e+00 (|T^5| = 3.35485858e+00) ==> Suspected discontinuity encountered at r=1.74499961e+00 (|T^5| = 2.91247262e+00) ==> Suspected discontinuity encountered at r=1.75499961e+00 (|T^5| = 2.66023863e+00) ==> Suspected discontinuity encountered at r=1.76499961e+00 (|T^5| = 2.32564297e+00) ==> Suspected discontinuity encountered at r=1.77499961e+00 (|T^5| = 2.13183894e+00) ==> Suspected discontinuity encountered at r=1.78499961e+00 (|T^5| = 1.84359926e+00) ==> Suspected discontinuity encountered at r=1.79499961e+00 (|T^5| = 1.70650039e+00) ==> Suspected discontinuity encountered at r=1.80499961e+00 (|T^5| = 1.47978020e+00) ==> Suspected discontinuity encountered at r=1.81499961e+00 (|T^5| = 1.36486695e+00) ==> Suspected discontinuity encountered at r=1.82499961e+00 (|T^5| = 1.19357941e+00) ==> Suspected discontinuity encountered at r=1.83499961e+00 (|T^5| = 1.09113844e+00) ==> Suspected discontinuity encountered at r=1.19049996e+01 (|T^5| = 1.27062259e+01) ----------------------------------------------------------------------------------------------------- DIMER Ac--C ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.90999970e+00 -3.78169815e+00 34 68 none Cutoff separation: 1.03700800e+01 -2.20174616e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -2.20174616e-12 yes 1st-Deriv 2.13778059e-03 ** NO ** 2nd-Deriv -1.44243806e-03 ** NO ** 3rd-Deriv 1.11201158e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.45500,10.37008] at 892 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcC.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcC.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcC.dat") ==> Suspected discontinuity encountered at r=1.47499985e+00 (|T^5| = 2.17809672e+00) ==> Suspected discontinuity encountered at r=1.48499985e+00 (|T^5| = 1.91646056e+00) ==> Suspected discontinuity encountered at r=1.49499985e+00 (|T^5| = 1.68753528e+00) ==> Suspected discontinuity encountered at r=1.50499985e+00 (|T^5| = 1.48726364e+00) ==> Suspected discontinuity encountered at r=1.51499985e+00 (|T^5| = 1.31187820e+00) ==> Suspected discontinuity encountered at r=1.52499985e+00 (|T^5| = 1.15810205e+00) ==> Suspected discontinuity encountered at r=1.53499985e+00 (|T^5| = 1.02314819e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcC.dat") ==> Suspected discontinuity encountered at r=1.47499985e+00 (|T^5| = 2.80047467e+01) ==> Suspected discontinuity encountered at r=1.48499985e+00 (|T^5| = 2.44115376e+01) ==> Suspected discontinuity encountered at r=1.49499985e+00 (|T^5| = 2.14512944e+01) ==> Suspected discontinuity encountered at r=1.50499985e+00 (|T^5| = 1.86735534e+01) ==> Suspected discontinuity encountered at r=1.51499985e+00 (|T^5| = 1.64369537e+01) ==> Suspected discontinuity encountered at r=1.52499985e+00 (|T^5| = 1.43847110e+01) ==> Suspected discontinuity encountered at r=1.53499985e+00 (|T^5| = 1.26315301e+01) ==> Suspected discontinuity encountered at r=1.54499985e+00 (|T^5| = 1.11058153e+01) ==> Suspected discontinuity encountered at r=1.55499985e+00 (|T^5| = 9.74401115e+00) ==> Suspected discontinuity encountered at r=1.56499985e+00 (|T^5| = 8.58817647e+00) ==> Suspected discontinuity encountered at r=1.57499985e+00 (|T^5| = 7.58212937e+00) ==> Suspected discontinuity encountered at r=1.58499985e+00 (|T^5| = 6.63759788e+00) ==> Suspected discontinuity encountered at r=1.59499985e+00 (|T^5| = 5.90042598e+00) ==> Suspected discontinuity encountered at r=1.60499985e+00 (|T^5| = 5.17473795e+00) ==> Suspected discontinuity encountered at r=1.61499985e+00 (|T^5| = 4.59366110e+00) ==> Suspected discontinuity encountered at r=1.62499985e+00 (|T^5| = 4.05120150e+00) ==> Suspected discontinuity encountered at r=1.63499985e+00 (|T^5| = 3.58639970e+00) ==> Suspected discontinuity encountered at r=1.64499985e+00 (|T^5| = 3.17401892e+00) ==> Suspected discontinuity encountered at r=1.65499985e+00 (|T^5| = 2.81949233e+00) ==> Suspected discontinuity encountered at r=1.66499985e+00 (|T^5| = 2.48880083e+00) ==> Suspected discontinuity encountered at r=1.67499985e+00 (|T^5| = 2.21977992e+00) ==> Suspected discontinuity encountered at r=1.68499985e+00 (|T^5| = 1.96227294e+00) ==> Suspected discontinuity encountered at r=1.69499985e+00 (|T^5| = 1.74246086e+00) ==> Suspected discontinuity encountered at r=1.70499985e+00 (|T^5| = 1.57016938e+00) ==> Suspected discontinuity encountered at r=1.71499985e+00 (|T^5| = 1.38148311e+00) ==> Suspected discontinuity encountered at r=1.72499985e+00 (|T^5| = 1.20661370e+00) ==> Suspected discontinuity encountered at r=1.73499985e+00 (|T^5| = 1.11861537e+00) ----------------------------------------------------------------------------------------------------- DIMER Ac--Ca ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.90999552e+00 -5.45800926e-01 35 70 none Cutoff separation: 1.39337000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.29625350e-04 ** NO ** 2nd-Deriv -1.15313590e-04 ** NO ** 3rd-Deriv 6.61360193e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.95500,13.93370] at 1198 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcCa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcCa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcCa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcCa.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ac--Cd ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.58999843e+00 -2.91112706e-01 33 66 none Cutoff separation: 1.27933500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.33392070e-04 ** NO ** 2nd-Deriv -7.29570202e-05 ** NO ** 3rd-Deriv 4.55781394e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.79500,12.79335] at 1100 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcCd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcCd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcCd.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcCd.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ac--Ce ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.18999929e+00 -2.40218522e+00 34 68 none Cutoff separation: 1.49315000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 9.43103572e-04 ** NO ** 2nd-Deriv -4.41953613e-04 ** NO ** 3rd-Deriv 2.36560563e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [2.09500,14.93150] at 1284 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcCe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcCe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcCe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcCe.dat") ==> Suspected discontinuity encountered at r=2.11499964e+00 (|T^5| = 1.05879473e+00) ----------------------------------------------------------------------------------------------------- DIMER Ac--Cf ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.82999765e+00 -1.18085420e+00 35 70 none Cutoff separation: 1.36486000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 5.07181889e-04 ** NO ** 2nd-Deriv -2.60020176e-04 ** NO ** 3rd-Deriv 1.52240226e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.91500,13.64860] at 1174 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcCf.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcCf.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcCf.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcCf.dat") ==> Suspected discontinuity encountered at r=1.93499883e+00 (|T^5| = 1.02766357e+00) ==> Suspected discontinuity encountered at r=1.36149988e+01 (|T^5| = 3.64242684e+00) ----------------------------------------------------------------------------------------------------- DIMER Ac--Cl ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.16999558e+00 -3.17271529e+00 33 66 none Cutoff separation: 1.12966150e+01 -1.05142934e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.05142934e-12 yes 1st-Deriv 1.64641040e-03 ** NO ** 2nd-Deriv -1.01977867e-03 ** NO ** 3rd-Deriv 7.21691920e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.58500,11.29661] at 972 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcCl.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcCl.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcCl.dat") ==> Suspected discontinuity encountered at r=1.60499779e+00 (|T^5| = 1.03008824e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcCl.dat") ==> Suspected discontinuity encountered at r=1.60499779e+00 (|T^5| = 1.21406126e+01) ==> Suspected discontinuity encountered at r=1.61499779e+00 (|T^5| = 1.07752048e+01) ==> Suspected discontinuity encountered at r=1.62499779e+00 (|T^5| = 9.47338504e+00) ==> Suspected discontinuity encountered at r=1.63499779e+00 (|T^5| = 8.43557631e+00) ==> Suspected discontinuity encountered at r=1.64499779e+00 (|T^5| = 7.41798289e+00) ==> Suspected discontinuity encountered at r=1.65499779e+00 (|T^5| = 6.60255184e+00) ==> Suspected discontinuity encountered at r=1.66499779e+00 (|T^5| = 5.87501806e+00) ==> Suspected discontinuity encountered at r=1.67499779e+00 (|T^5| = 5.14416287e+00) ==> Suspected discontinuity encountered at r=1.68499779e+00 (|T^5| = 4.64582539e+00) ==> Suspected discontinuity encountered at r=1.69499779e+00 (|T^5| = 4.06582783e+00) ==> Suspected discontinuity encountered at r=1.70499779e+00 (|T^5| = 3.68404901e+00) ==> Suspected discontinuity encountered at r=1.71499779e+00 (|T^5| = 3.23086208e+00) ==> Suspected discontinuity encountered at r=1.72499779e+00 (|T^5| = 2.84652027e+00) ==> Suspected discontinuity encountered at r=1.73499779e+00 (|T^5| = 2.60726936e+00) ==> Suspected discontinuity encountered at r=1.74499779e+00 (|T^5| = 2.28377371e+00) ==> Suspected discontinuity encountered at r=1.75499779e+00 (|T^5| = 2.03475427e+00) ==> Suspected discontinuity encountered at r=1.76499779e+00 (|T^5| = 1.85464754e+00) ==> Suspected discontinuity encountered at r=1.77499779e+00 (|T^5| = 1.60601912e+00) ==> Suspected discontinuity encountered at r=1.78499779e+00 (|T^5| = 1.47146828e+00) ==> Suspected discontinuity encountered at r=1.79499779e+00 (|T^5| = 1.29961089e+00) ==> Suspected discontinuity encountered at r=1.80499779e+00 (|T^5| = 1.17310170e+00) ==> Suspected discontinuity encountered at r=1.81499779e+00 (|T^5| = 1.04336403e+00) ==> Suspected discontinuity encountered at r=1.12649978e+01 (|T^5| = 2.02282656e+01) ----------------------------------------------------------------------------------------------------- DIMER Ac--Cm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.83999879e+00 -2.05976925e+00 35 71 none Cutoff separation: 1.36842500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 8.82371376e-04 ** NO ** 2nd-Deriv -4.51178758e-04 ** NO ** 3rd-Deriv 2.63539710e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.92000,13.68425] at 1177 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcCm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcCm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcCm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcCm.dat") ==> Suspected discontinuity encountered at r=1.93999940e+00 (|T^5| = 1.78379999e+00) ==> Suspected discontinuity encountered at r=1.94999940e+00 (|T^5| = 1.65013141e+00) ==> Suspected discontinuity encountered at r=1.95999940e+00 (|T^5| = 1.43032827e+00) ==> Suspected discontinuity encountered at r=1.96999940e+00 (|T^5| = 1.34986996e+00) ==> Suspected discontinuity encountered at r=1.97999940e+00 (|T^5| = 1.17925254e+00) ==> Suspected discontinuity encountered at r=1.98999940e+00 (|T^5| = 1.07597050e+00) ==> Suspected discontinuity encountered at r=1.99999940e+00 (|T^5| = 1.00120726e+00) ----------------------------------------------------------------------------------------------------- DIMER Ac--Cn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.36999587e+00 -3.02934895e-01 33 66 none Cutoff separation: 1.20093350e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.47872003e-04 ** NO ** 2nd-Deriv -8.61589553e-05 ** NO ** 3rd-Deriv 5.73337650e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.68500,12.00934] at 1033 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcCn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcCn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcCn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcCn.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ac--Co ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.40999480e+00 -1.69373678e+00 33 66 none Cutoff separation: 1.21518800e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 8.17066184e-04 ** NO ** 2nd-Deriv -4.70469773e-04 ** NO ** 3rd-Deriv 3.09467977e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.70500,12.15188] at 1045 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcCo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcCo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcCo.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcCo.dat") ==> Suspected discontinuity encountered at r=1.72499740e+00 (|T^5| = 3.67222744e+00) ==> Suspected discontinuity encountered at r=1.73499740e+00 (|T^5| = 3.33119093e+00) ==> Suspected discontinuity encountered at r=1.74499740e+00 (|T^5| = 2.93576250e+00) ==> Suspected discontinuity encountered at r=1.75499740e+00 (|T^5| = 2.62291672e+00) ==> Suspected discontinuity encountered at r=1.76499740e+00 (|T^5| = 2.33601276e+00) ==> Suspected discontinuity encountered at r=1.77499740e+00 (|T^5| = 2.10362224e+00) ==> Suspected discontinuity encountered at r=1.78499740e+00 (|T^5| = 1.85813454e+00) ==> Suspected discontinuity encountered at r=1.79499740e+00 (|T^5| = 1.68514922e+00) ==> Suspected discontinuity encountered at r=1.80499740e+00 (|T^5| = 1.48619020e+00) ==> Suspected discontinuity encountered at r=1.81499740e+00 (|T^5| = 1.35064829e+00) ==> Suspected discontinuity encountered at r=1.82499740e+00 (|T^5| = 1.19193821e+00) ==> Suspected discontinuity encountered at r=1.83499740e+00 (|T^5| = 1.09077989e+00) ----------------------------------------------------------------------------------------------------- DIMER Ac--Cr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.53999836e+00 -1.85754965e+00 33 66 none Cutoff separation: 1.26151450e+01 -3.31565873e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -3.31565873e-12 yes 1st-Deriv 8.63190041e-04 ** NO ** 2nd-Deriv -4.78773743e-04 ** NO ** 3rd-Deriv 3.03411695e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.77000,12.61514] at 1085 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcCr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcCr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcCr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcCr.dat") ==> Suspected discontinuity encountered at r=1.78999918e+00 (|T^5| = 2.99425091e+00) ==> Suspected discontinuity encountered at r=1.79999918e+00 (|T^5| = 2.74164941e+00) ==> Suspected discontinuity encountered at r=1.80999918e+00 (|T^5| = 2.42194389e+00) ==> Suspected discontinuity encountered at r=1.81999918e+00 (|T^5| = 2.21044109e+00) ==> Suspected discontinuity encountered at r=1.82999918e+00 (|T^5| = 1.91471928e+00) ==> Suspected discontinuity encountered at r=1.83999918e+00 (|T^5| = 1.79152112e+00) ==> Suspected discontinuity encountered at r=1.84999918e+00 (|T^5| = 1.54706323e+00) ==> Suspected discontinuity encountered at r=1.85999918e+00 (|T^5| = 1.43421119e+00) ==> Suspected discontinuity encountered at r=1.86999918e+00 (|T^5| = 1.25513735e+00) ==> Suspected discontinuity encountered at r=1.87999918e+00 (|T^5| = 1.15177402e+00) ==> Suspected discontinuity encountered at r=1.88999918e+00 (|T^5| = 1.02090660e+00) ----------------------------------------------------------------------------------------------------- DIMER Ac--Cs ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.58999987e+00 -9.67196432e-01 36 73 none Cutoff separation: 1.63569000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.46638597e-04 ** NO ** 2nd-Deriv -1.48286878e-04 ** NO ** 3rd-Deriv 7.24440403e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [2.29500,16.35690] at 1407 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcCs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcCs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcCs.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcCs.dat") ==> Suspected discontinuity encountered at r=1.63249999e+01 (|T^5| = 3.40215906e+00) ----------------------------------------------------------------------------------------------------- DIMER Ac--Cu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.46999601e+00 -2.14259720e+00 33 66 none Cutoff separation: 1.23656950e+01 -3.63974562e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -3.63974562e-12 yes 1st-Deriv 1.01572941e-03 ** NO ** 2nd-Deriv -5.74745592e-04 ** NO ** 3rd-Deriv 3.71579169e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.73500,12.36569] at 1064 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcCu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcCu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcCu.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcCu.dat") ==> Suspected discontinuity encountered at r=1.75499801e+00 (|T^5| = 4.10110881e+00) ==> Suspected discontinuity encountered at r=1.76499801e+00 (|T^5| = 3.65339195e+00) ==> Suspected discontinuity encountered at r=1.77499801e+00 (|T^5| = 3.26486743e+00) ==> Suspected discontinuity encountered at r=1.78499801e+00 (|T^5| = 2.91260581e+00) ==> Suspected discontinuity encountered at r=1.79499801e+00 (|T^5| = 2.60847591e+00) ==> Suspected discontinuity encountered at r=1.80499801e+00 (|T^5| = 2.33759026e+00) ==> Suspected discontinuity encountered at r=1.81499801e+00 (|T^5| = 2.09598782e+00) ==> Suspected discontinuity encountered at r=1.82499801e+00 (|T^5| = 1.87068160e+00) ==> Suspected discontinuity encountered at r=1.83499801e+00 (|T^5| = 1.67943670e+00) ==> Suspected discontinuity encountered at r=1.84499801e+00 (|T^5| = 1.51358974e+00) ==> Suspected discontinuity encountered at r=1.85499801e+00 (|T^5| = 1.34288376e+00) ==> Suspected discontinuity encountered at r=1.86499801e+00 (|T^5| = 1.23611602e+00) ==> Suspected discontinuity encountered at r=1.87499801e+00 (|T^5| = 1.06665773e+00) ==> Suspected discontinuity encountered at r=1.88499801e+00 (|T^5| = 1.00939799e+00) ==> Suspected discontinuity encountered at r=1.23349980e+01 (|T^5| = 4.86234253e+00) ----------------------------------------------------------------------------------------------------- DIMER Ac--Db ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.63999851e+00 -2.84426817e+00 35 71 none Cutoff separation: 1.29715000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.28540415e-03 ** NO ** 2nd-Deriv -6.93383824e-04 ** NO ** 3rd-Deriv 4.27282287e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.82000,12.97150] at 1116 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcDb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcDb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcDb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcDb.dat") ==> Suspected discontinuity encountered at r=1.83999925e+00 (|T^5| = 3.70498408e+00) ==> Suspected discontinuity encountered at r=1.84999925e+00 (|T^5| = 3.37227230e+00) ==> Suspected discontinuity encountered at r=1.85999925e+00 (|T^5| = 3.05471253e+00) ==> Suspected discontinuity encountered at r=1.86999925e+00 (|T^5| = 2.68038458e+00) ==> Suspected discontinuity encountered at r=1.87999925e+00 (|T^5| = 2.47090108e+00) ==> Suspected discontinuity encountered at r=1.88999925e+00 (|T^5| = 2.17539086e+00) ==> Suspected discontinuity encountered at r=1.89999925e+00 (|T^5| = 1.99442814e+00) ==> Suspected discontinuity encountered at r=1.90999925e+00 (|T^5| = 1.77534465e+00) ==> Suspected discontinuity encountered at r=1.91999925e+00 (|T^5| = 1.61427861e+00) ==> Suspected discontinuity encountered at r=1.92999925e+00 (|T^5| = 1.42130636e+00) ==> Suspected discontinuity encountered at r=1.93999925e+00 (|T^5| = 1.34140153e+00) ==> Suspected discontinuity encountered at r=1.94999925e+00 (|T^5| = 1.14220198e+00) ==> Suspected discontinuity encountered at r=1.95999925e+00 (|T^5| = 1.09936119e+00) ==> Suspected discontinuity encountered at r=1.29399993e+01 (|T^5| = 1.26253689e+01) ----------------------------------------------------------------------------------------------------- DIMER Ac--Ds ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.42999707e+00 -2.51898837e+00 33 66 none Cutoff separation: 1.22231500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.20809175e-03 ** NO ** 2nd-Deriv -6.91576549e-04 ** NO ** 3rd-Deriv 4.52188102e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.71500,12.22315] at 1051 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcDs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcDs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcDs.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcDs.dat") ==> Suspected discontinuity encountered at r=1.73499854e+00 (|T^5| = 5.23453544e+00) ==> Suspected discontinuity encountered at r=1.74499854e+00 (|T^5| = 4.69909776e+00) ==> Suspected discontinuity encountered at r=1.75499854e+00 (|T^5| = 4.19693202e+00) ==> Suspected discontinuity encountered at r=1.76499854e+00 (|T^5| = 3.73451015e+00) ==> Suspected discontinuity encountered at r=1.77499854e+00 (|T^5| = 3.32772995e+00) ==> Suspected discontinuity encountered at r=1.78499854e+00 (|T^5| = 2.99348291e+00) ==> Suspected discontinuity encountered at r=1.79499854e+00 (|T^5| = 2.66570630e+00) ==> Suspected discontinuity encountered at r=1.80499854e+00 (|T^5| = 2.38759770e+00) ==> Suspected discontinuity encountered at r=1.81499854e+00 (|T^5| = 2.14493594e+00) ==> Suspected discontinuity encountered at r=1.82499854e+00 (|T^5| = 1.91427950e+00) ==> Suspected discontinuity encountered at r=1.83499854e+00 (|T^5| = 1.71765643e+00) ==> Suspected discontinuity encountered at r=1.84499854e+00 (|T^5| = 1.54154936e+00) ==> Suspected discontinuity encountered at r=1.85499854e+00 (|T^5| = 1.39589134e+00) ==> Suspected discontinuity encountered at r=1.86499854e+00 (|T^5| = 1.23370262e+00) ==> Suspected discontinuity encountered at r=1.87499854e+00 (|T^5| = 1.11372929e+00) ==> Suspected discontinuity encountered at r=1.88499854e+00 (|T^5| = 1.02165141e+00) ----------------------------------------------------------------------------------------------------- DIMER Ac--Dy ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.06999688e+00 -1.24472961e+00 34 68 none Cutoff separation: 1.45038500e+01 -1.80968998e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.80968998e-12 yes 1st-Deriv 5.03094689e-04 ** NO ** 2nd-Deriv -2.42707157e-04 ** NO ** 3rd-Deriv 1.33780718e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [2.03500,14.50385] at 1247 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcDy.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcDy.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcDy.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcDy.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ac--Er ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.03999908e+00 -1.28791327e+00 35 70 none Cutoff separation: 1.43969500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 5.24413644e-04 ** NO ** 2nd-Deriv -2.54874440e-04 ** NO ** 3rd-Deriv 1.41483065e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [2.02000,14.39695] at 1238 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcEr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcEr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcEr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcEr.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ac--Es ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.79999986e+00 -1.18085420e+00 35 70 none Cutoff separation: 1.35417000e+01 -1.79992761e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.79992761e-12 yes 1st-Deriv 5.11185814e-04 ** NO ** 2nd-Deriv -2.64132448e-04 ** NO ** 3rd-Deriv 1.55934714e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.90000,13.54170] at 1165 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcEs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcEs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcEs.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcEs.dat") ==> Suspected discontinuity encountered at r=1.91999993e+00 (|T^5| = 1.08416116e+00) ==> Suspected discontinuity encountered at r=1.92999993e+00 (|T^5| = 1.02765863e+00) ==> Suspected discontinuity encountered at r=1.35099999e+01 (|T^5| = 5.43824244e+00) ----------------------------------------------------------------------------------------------------- DIMER Ac--Eu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.12999809e+00 -9.82485112e-01 34 68 none Cutoff separation: 1.47176500e+01 -2.54889577e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.54889577e-12 yes 1st-Deriv 3.91335404e-04 ** NO ** 2nd-Deriv -1.86048777e-04 ** NO ** 3rd-Deriv 1.01060767e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [2.06500,14.71765] at 1266 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcEu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcEu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcEu.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcEu.dat") ==> Suspected discontinuity encountered at r=1.46849990e+01 (|T^5| = 5.96274489e+00) ----------------------------------------------------------------------------------------------------- DIMER Ac--F ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.71999494e+00 -1.89886953e+00 32 64 none Cutoff separation: 9.69299999e+00 -5.93794306e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -5.93794306e-12 yes 1st-Deriv 1.14839042e-03 ** NO ** 2nd-Deriv -8.28986580e-04 ** NO ** 3rd-Deriv 6.83728273e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.36000,9.69300] at 834 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcF.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcF.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcF.dat") ==> Suspected discontinuity encountered at r=1.37999747e+00 (|T^5| = 1.71657393e+00) ==> Suspected discontinuity encountered at r=1.38999747e+00 (|T^5| = 1.49712832e+00) ==> Suspected discontinuity encountered at r=1.39999747e+00 (|T^5| = 1.30699664e+00) ==> Suspected discontinuity encountered at r=1.40999747e+00 (|T^5| = 1.14210737e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcF.dat") ==> Suspected discontinuity encountered at r=1.37999747e+00 (|T^5| = 2.35768349e+01) ==> Suspected discontinuity encountered at r=1.38999747e+00 (|T^5| = 2.03916375e+01) ==> Suspected discontinuity encountered at r=1.39999747e+00 (|T^5| = 1.76947438e+01) ==> Suspected discontinuity encountered at r=1.40999747e+00 (|T^5| = 1.53516621e+01) ==> Suspected discontinuity encountered at r=1.41999747e+00 (|T^5| = 1.33136511e+01) ==> Suspected discontinuity encountered at r=1.42999747e+00 (|T^5| = 1.16141240e+01) ==> Suspected discontinuity encountered at r=1.43999747e+00 (|T^5| = 1.00614147e+01) ==> Suspected discontinuity encountered at r=1.44999747e+00 (|T^5| = 8.79674805e+00) ==> Suspected discontinuity encountered at r=1.45999747e+00 (|T^5| = 7.66066377e+00) ==> Suspected discontinuity encountered at r=1.46999747e+00 (|T^5| = 6.68166448e+00) ==> Suspected discontinuity encountered at r=1.47999747e+00 (|T^5| = 5.83495752e+00) ==> Suspected discontinuity encountered at r=1.48999747e+00 (|T^5| = 5.11505421e+00) ==> Suspected discontinuity encountered at r=1.49999747e+00 (|T^5| = 4.45816301e+00) ==> Suspected discontinuity encountered at r=1.50999747e+00 (|T^5| = 3.92271401e+00) ==> Suspected discontinuity encountered at r=1.51999747e+00 (|T^5| = 3.41807138e+00) ==> Suspected discontinuity encountered at r=1.52999747e+00 (|T^5| = 3.02303321e+00) ==> Suspected discontinuity encountered at r=1.53999747e+00 (|T^5| = 2.63138932e+00) ==> Suspected discontinuity encountered at r=1.54999747e+00 (|T^5| = 2.33174591e+00) ==> Suspected discontinuity encountered at r=1.55999747e+00 (|T^5| = 2.03578242e+00) ==> Suspected discontinuity encountered at r=1.56999747e+00 (|T^5| = 1.80392911e+00) ==> Suspected discontinuity encountered at r=1.57999747e+00 (|T^5| = 1.58030707e+00) ==> Suspected discontinuity encountered at r=1.58999747e+00 (|T^5| = 1.40141775e+00) ==> Suspected discontinuity encountered at r=1.59999747e+00 (|T^5| = 1.22982238e+00) ==> Suspected discontinuity encountered at r=1.60999747e+00 (|T^5| = 1.08822673e+00) ==> Suspected discontinuity encountered at r=9.65999747e+00 (|T^5| = 1.36317838e+01) ----------------------------------------------------------------------------------------------------- DIMER Ac--Fe ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.46999602e+00 -1.63074492e+00 33 66 none Cutoff separation: 1.23656950e+01 -1.84865166e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.84865166e-12 yes 1st-Deriv 7.73078384e-04 ** NO ** 2nd-Deriv -4.37442677e-04 ** NO ** 3rd-Deriv 2.82811372e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.73500,12.36569] at 1064 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcFe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcFe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcFe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcFe.dat") ==> Suspected discontinuity encountered at r=1.75499801e+00 (|T^5| = 3.10431869e+00) ==> Suspected discontinuity encountered at r=1.76499801e+00 (|T^5| = 2.78317851e+00) ==> Suspected discontinuity encountered at r=1.77499801e+00 (|T^5| = 2.48577404e+00) ==> Suspected discontinuity encountered at r=1.78499801e+00 (|T^5| = 2.21870180e+00) ==> Suspected discontinuity encountered at r=1.79499801e+00 (|T^5| = 1.98810592e+00) ==> Suspected discontinuity encountered at r=1.80499801e+00 (|T^5| = 1.77500649e+00) ==> Suspected discontinuity encountered at r=1.81499801e+00 (|T^5| = 1.59188515e+00) ==> Suspected discontinuity encountered at r=1.82499801e+00 (|T^5| = 1.42794692e+00) ==> Suspected discontinuity encountered at r=1.83499801e+00 (|T^5| = 1.28480743e+00) ==> Suspected discontinuity encountered at r=1.84499801e+00 (|T^5| = 1.13636880e+00) ==> Suspected discontinuity encountered at r=1.85499801e+00 (|T^5| = 1.03964218e+00) ==> Suspected discontinuity encountered at r=1.23349980e+01 (|T^5| = 3.70074521e+00) ----------------------------------------------------------------------------------------------------- DIMER Ac--Fl ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.57999730e+00 -1.31749196e+00 33 66 none Cutoff separation: 1.27577000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 6.05383662e-04 ** NO ** 2nd-Deriv -3.32034171e-04 ** NO ** 3rd-Deriv 2.07998958e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.79000,12.75770] at 1097 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcFl.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcFl.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcFl.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcFl.dat") ==> Suspected discontinuity encountered at r=1.80999865e+00 (|T^5| = 1.96795508e+00) ==> Suspected discontinuity encountered at r=1.81999865e+00 (|T^5| = 1.78145224e+00) ==> Suspected discontinuity encountered at r=1.82999865e+00 (|T^5| = 1.58708837e+00) ==> Suspected discontinuity encountered at r=1.83999865e+00 (|T^5| = 1.41304845e+00) ==> Suspected discontinuity encountered at r=1.84999865e+00 (|T^5| = 1.29522854e+00) ==> Suspected discontinuity encountered at r=1.85999865e+00 (|T^5| = 1.12614895e+00) ==> Suspected discontinuity encountered at r=1.86999865e+00 (|T^5| = 1.05482227e+00) ----------------------------------------------------------------------------------------------------- DIMER Ac--Fm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.81999652e+00 -1.22182181e+00 35 70 none Cutoff separation: 1.36129500e+01 -7.94195005e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -7.94195005e-13 yes 1st-Deriv 5.26154491e-04 ** NO ** 2nd-Deriv -2.70443895e-04 ** NO ** 3rd-Deriv 1.58825112e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.91000,13.61295] at 1171 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcFm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcFm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcFm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcFm.dat") ==> Suspected discontinuity encountered at r=1.92999826e+00 (|T^5| = 1.09216296e+00) ==> Suspected discontinuity encountered at r=1.93999826e+00 (|T^5| = 1.01920086e+00) ==> Suspected discontinuity encountered at r=1.35799983e+01 (|T^5| = 7.31530846e+00) ----------------------------------------------------------------------------------------------------- DIMER Ac--Fr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.74999561e+00 -9.17563114e-01 36 72 none Cutoff separation: 1.69271000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.17768299e-04 ** NO ** 2nd-Deriv -1.31355207e-04 ** NO ** 3rd-Deriv 6.20231254e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [2.37500,16.92710] at 1456 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcFr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcFr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcFr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcFr.dat") ==> Suspected discontinuity encountered at r=1.68949978e+01 (|T^5| = 3.33658353e+00) ----------------------------------------------------------------------------------------------------- DIMER Ac--Ga ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.36999587e+00 -1.54576972e+00 33 66 none Cutoff separation: 1.20093350e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 7.54538581e-04 ** NO ** 2nd-Deriv -4.39638704e-04 ** NO ** 3rd-Deriv 2.92553943e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.68500,12.00934] at 1033 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcGa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcGa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcGa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcGa.dat") ==> Suspected discontinuity encountered at r=1.70499793e+00 (|T^5| = 3.75290504e+00) ==> Suspected discontinuity encountered at r=1.71499793e+00 (|T^5| = 3.25157773e+00) ==> Suspected discontinuity encountered at r=1.72499793e+00 (|T^5| = 2.91828993e+00) ==> Suspected discontinuity encountered at r=1.73499793e+00 (|T^5| = 2.62227659e+00) ==> Suspected discontinuity encountered at r=1.74499793e+00 (|T^5| = 2.34436251e+00) ==> Suspected discontinuity encountered at r=1.75499793e+00 (|T^5| = 2.05804272e+00) ==> Suspected discontinuity encountered at r=1.76499793e+00 (|T^5| = 1.86982653e+00) ==> Suspected discontinuity encountered at r=1.77499793e+00 (|T^5| = 1.64481485e+00) ==> Suspected discontinuity encountered at r=1.78499793e+00 (|T^5| = 1.49188787e+00) ==> Suspected discontinuity encountered at r=1.79499793e+00 (|T^5| = 1.32493967e+00) ==> Suspected discontinuity encountered at r=1.80499793e+00 (|T^5| = 1.17313591e+00) ==> Suspected discontinuity encountered at r=1.81499793e+00 (|T^5| = 1.08477908e+00) ----------------------------------------------------------------------------------------------------- DIMER Ac--Gd ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.10999581e+00 -2.17118742e+00 34 68 none Cutoff separation: 1.46464000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 8.69005802e-04 ** NO ** 2nd-Deriv -4.15161820e-04 ** NO ** 3rd-Deriv 2.26573017e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [2.05500,14.64640] at 1260 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcGd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcGd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcGd.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcGd.dat") ==> Suspected discontinuity encountered at r=2.07499790e+00 (|T^5| = 1.12578408e+00) ==> Suspected discontinuity encountered at r=2.08499790e+00 (|T^5| = 1.02437651e+00) ==> Suspected discontinuity encountered at r=1.46149979e+01 (|T^5| = 7.02841891e+00) ----------------------------------------------------------------------------------------------------- DIMER Ac--Ge ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.34999921e+00 -2.46293263e+00 33 67 none Cutoff separation: 1.19380650e+01 -3.43596419e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -3.43596419e-12 yes 1st-Deriv 1.20941831e-03 ** NO ** 2nd-Deriv -7.08857191e-04 ** NO ** 3rd-Deriv 4.74699812e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.67500,11.93806] at 1027 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcGe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcGe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcGe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcGe.dat") ==> Suspected discontinuity encountered at r=1.69499961e+00 (|T^5| = 6.13899589e+00) ==> Suspected discontinuity encountered at r=1.70499961e+00 (|T^5| = 5.57008697e+00) ==> Suspected discontinuity encountered at r=1.71499961e+00 (|T^5| = 4.81604860e+00) ==> Suspected discontinuity encountered at r=1.72499961e+00 (|T^5| = 4.33211376e+00) ==> Suspected discontinuity encountered at r=1.73499961e+00 (|T^5| = 3.92180775e+00) ==> Suspected discontinuity encountered at r=1.74499961e+00 (|T^5| = 3.41340172e+00) ==> Suspected discontinuity encountered at r=1.75499961e+00 (|T^5| = 3.11640181e+00) ==> Suspected discontinuity encountered at r=1.76499961e+00 (|T^5| = 2.72101465e+00) ==> Suspected discontinuity encountered at r=1.77499961e+00 (|T^5| = 2.49491311e+00) ==> Suspected discontinuity encountered at r=1.78499961e+00 (|T^5| = 2.16246050e+00) ==> Suspected discontinuity encountered at r=1.79499961e+00 (|T^5| = 1.99325476e+00) ==> Suspected discontinuity encountered at r=1.80499961e+00 (|T^5| = 1.73804098e+00) ==> Suspected discontinuity encountered at r=1.81499961e+00 (|T^5| = 1.59376892e+00) ==> Suspected discontinuity encountered at r=1.82499961e+00 (|T^5| = 1.39892005e+00) ==> Suspected discontinuity encountered at r=1.83499961e+00 (|T^5| = 1.27935700e+00) ==> Suspected discontinuity encountered at r=1.84499961e+00 (|T^5| = 1.12169027e+00) ==> Suspected discontinuity encountered at r=1.85499961e+00 (|T^5| = 1.03177547e+00) ==> Suspected discontinuity encountered at r=1.19049996e+01 (|T^5| = 1.48776176e+01) ----------------------------------------------------------------------------------------------------- DIMER Ac--H ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.45999737e+00 -3.17080754e+00 32 64 none Cutoff separation: 8.76646500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.12031024e-03 ** NO ** 2nd-Deriv -1.69243648e-03 ** NO ** 3rd-Deriv 1.54282504e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.23000,8.76647] at 754 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcH.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcH.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcH.dat") ==> Suspected discontinuity encountered at r=1.24999868e+00 (|T^5| = 5.59026557e+00) ==> Suspected discontinuity encountered at r=1.25999868e+00 (|T^5| = 4.80719549e+00) ==> Suspected discontinuity encountered at r=1.26999868e+00 (|T^5| = 4.13871930e+00) ==> Suspected discontinuity encountered at r=1.27999868e+00 (|T^5| = 3.56732835e+00) ==> Suspected discontinuity encountered at r=1.28999868e+00 (|T^5| = 3.07843463e+00) ==> Suspected discontinuity encountered at r=1.29999868e+00 (|T^5| = 2.65947741e+00) ==> Suspected discontinuity encountered at r=1.30999868e+00 (|T^5| = 2.30015424e+00) ==> Suspected discontinuity encountered at r=1.31999868e+00 (|T^5| = 1.99154677e+00) ==> Suspected discontinuity encountered at r=1.32999868e+00 (|T^5| = 1.72621291e+00) ==> Suspected discontinuity encountered at r=1.33999868e+00 (|T^5| = 1.49782196e+00) ==> Suspected discontinuity encountered at r=1.34999868e+00 (|T^5| = 1.30101277e+00) ==> Suspected discontinuity encountered at r=1.35999868e+00 (|T^5| = 1.13125073e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcH.dat") ==> Suspected discontinuity encountered at r=1.24999868e+00 (|T^5| = 8.46857584e+01) ==> Suspected discontinuity encountered at r=1.25999868e+00 (|T^5| = 7.22795250e+01) ==> Suspected discontinuity encountered at r=1.26999868e+00 (|T^5| = 6.17056452e+01) ==> Suspected discontinuity encountered at r=1.27999868e+00 (|T^5| = 5.28114959e+01) ==> Suspected discontinuity encountered at r=1.28999868e+00 (|T^5| = 4.51978640e+01) ==> Suspected discontinuity encountered at r=1.29999868e+00 (|T^5| = 3.87514326e+01) ==> Suspected discontinuity encountered at r=1.30999868e+00 (|T^5| = 3.32648122e+01) ==> Suspected discontinuity encountered at r=1.31999868e+00 (|T^5| = 2.85873547e+01) ==> Suspected discontinuity encountered at r=1.32999868e+00 (|T^5| = 2.45816377e+01) ==> Suspected discontinuity encountered at r=1.33999868e+00 (|T^5| = 2.11848964e+01) ==> Suspected discontinuity encountered at r=1.34999868e+00 (|T^5| = 1.82576084e+01) ==> Suspected discontinuity encountered at r=1.35999868e+00 (|T^5| = 1.57599859e+01) ==> Suspected discontinuity encountered at r=1.36999868e+00 (|T^5| = 1.36189231e+01) ==> Suspected discontinuity encountered at r=1.37999868e+00 (|T^5| = 1.17823667e+01) ==> Suspected discontinuity encountered at r=1.38999868e+00 (|T^5| = 1.01955759e+01) ==> Suspected discontinuity encountered at r=1.39999868e+00 (|T^5| = 8.84320857e+00) ==> Suspected discontinuity encountered at r=1.40999868e+00 (|T^5| = 7.67132769e+00) ==> Suspected discontinuity encountered at r=1.41999868e+00 (|T^5| = 6.66305552e+00) ==> Suspected discontinuity encountered at r=1.42999868e+00 (|T^5| = 5.79229373e+00) ==> Suspected discontinuity encountered at r=1.43999868e+00 (|T^5| = 5.03753173e+00) ==> Suspected discontinuity encountered at r=1.44999868e+00 (|T^5| = 4.39520989e+00) ==> Suspected discontinuity encountered at r=1.45999868e+00 (|T^5| = 3.82444770e+00) ==> Suspected discontinuity encountered at r=1.46999868e+00 (|T^5| = 3.34139545e+00) ==> Suspected discontinuity encountered at r=1.47999868e+00 (|T^5| = 2.92094705e+00) ==> Suspected discontinuity encountered at r=1.48999868e+00 (|T^5| = 2.54711472e+00) ==> Suspected discontinuity encountered at r=1.49999868e+00 (|T^5| = 2.23513164e+00) ==> Suspected discontinuity encountered at r=1.50999868e+00 (|T^5| = 1.95389827e+00) ==> Suspected discontinuity encountered at r=1.51999868e+00 (|T^5| = 1.71587918e+00) ==> Suspected discontinuity encountered at r=1.52999868e+00 (|T^5| = 1.50182471e+00) ==> Suspected discontinuity encountered at r=1.53999868e+00 (|T^5| = 1.32127006e+00) ==> Suspected discontinuity encountered at r=1.54999868e+00 (|T^5| = 1.16054967e+00) ==> Suspected discontinuity encountered at r=1.55999868e+00 (|T^5| = 1.02190825e+00) ----------------------------------------------------------------------------------------------------- DIMER Ac--He ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.42999732e+00 -4.59919340e-02 33 66 none Cutoff separation: 8.65955500e+00 -2.11173174e-14 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -2.11173174e-14 yes 1st-Deriv 3.11344193e-05 ** NO ** 2nd-Deriv -2.51571447e-05 ** NO ** 3rd-Deriv 2.32252297e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.21500,8.65955] at 745 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcHe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcHe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcHe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcHe.dat") ==> Suspected discontinuity encountered at r=1.23499866e+00 (|T^5| = 1.34943402e+00) ==> Suspected discontinuity encountered at r=1.24499866e+00 (|T^5| = 1.14793396e+00) ----------------------------------------------------------------------------------------------------- DIMER Ac--Hf ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.90000000e+00 -2.74699822e+00 35 70 none Cutoff separation: 1.38980500e+01 -2.80904900e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.80904900e-12 yes 1st-Deriv 1.15867673e-03 ** NO ** 2nd-Deriv -5.83343772e-04 ** NO ** 3rd-Deriv 3.35555945e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.95000,13.89805] at 1195 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcHf.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcHf.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcHf.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcHf.dat") ==> Suspected discontinuity encountered at r=1.97000000e+00 (|T^5| = 2.16290961e+00) ==> Suspected discontinuity encountered at r=1.98000000e+00 (|T^5| = 1.92095569e+00) ==> Suspected discontinuity encountered at r=1.99000000e+00 (|T^5| = 1.72663259e+00) ==> Suspected discontinuity encountered at r=2.00000000e+00 (|T^5| = 1.57073415e+00) ==> Suspected discontinuity encountered at r=2.01000000e+00 (|T^5| = 1.42809940e+00) ==> Suspected discontinuity encountered at r=2.02000000e+00 (|T^5| = 1.27607352e+00) ==> Suspected discontinuity encountered at r=2.03000000e+00 (|T^5| = 1.19280676e+00) ==> Suspected discontinuity encountered at r=2.04000000e+00 (|T^5| = 1.02662913e+00) ----------------------------------------------------------------------------------------------------- DIMER Ac--Hg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.46999601e+00 -3.19321417e-01 33 66 none Cutoff separation: 1.23656950e+01 -6.83430851e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -6.83430851e-13 yes 1st-Deriv 1.51378969e-04 ** NO ** 2nd-Deriv -8.56570598e-05 ** NO ** 3rd-Deriv 5.53782059e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.73500,12.36569] at 1064 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcHg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcHg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcHg.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcHg.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ac--Ho ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.06999688e+00 -1.24472961e+00 34 68 none Cutoff separation: 1.45038500e+01 -1.80968998e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.80968998e-12 yes 1st-Deriv 5.03094689e-04 ** NO ** 2nd-Deriv -2.42707157e-04 ** NO ** 3rd-Deriv 1.33780718e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [2.03500,14.50385] at 1247 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcHo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcHo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcHo.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcHo.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ac--Hs ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.48999829e+00 -2.93486512e+00 33 66 none Cutoff separation: 1.24369650e+01 -4.64333216e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -4.64333216e-12 yes 1st-Deriv 1.38334944e-03 ** NO ** 2nd-Deriv -7.78275996e-04 ** NO ** 3rd-Deriv 5.00280376e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.74500,12.43696] at 1070 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcHs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcHs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcHs.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcHs.dat") ==> Suspected discontinuity encountered at r=1.76499914e+00 (|T^5| = 5.35406480e+00) ==> Suspected discontinuity encountered at r=1.77499914e+00 (|T^5| = 4.78381436e+00) ==> Suspected discontinuity encountered at r=1.78499914e+00 (|T^5| = 4.29494887e+00) ==> Suspected discontinuity encountered at r=1.79499914e+00 (|T^5| = 3.82842972e+00) ==> Suspected discontinuity encountered at r=1.80499914e+00 (|T^5| = 3.41086832e+00) ==> Suspected discontinuity encountered at r=1.81499914e+00 (|T^5| = 3.10218620e+00) ==> Suspected discontinuity encountered at r=1.82499914e+00 (|T^5| = 2.72173733e+00) ==> Suspected discontinuity encountered at r=1.83499914e+00 (|T^5| = 2.47537440e+00) ==> Suspected discontinuity encountered at r=1.84499914e+00 (|T^5| = 2.21841528e+00) ==> Suspected discontinuity encountered at r=1.85499914e+00 (|T^5| = 1.98292396e+00) ==> Suspected discontinuity encountered at r=1.86499914e+00 (|T^5| = 1.78853800e+00) ==> Suspected discontinuity encountered at r=1.87499914e+00 (|T^5| = 1.59878979e+00) ==> Suspected discontinuity encountered at r=1.88499914e+00 (|T^5| = 1.44623686e+00) ==> Suspected discontinuity encountered at r=1.89499914e+00 (|T^5| = 1.29804229e+00) ==> Suspected discontinuity encountered at r=1.90499914e+00 (|T^5| = 1.16782000e+00) ==> Suspected discontinuity encountered at r=1.91499914e+00 (|T^5| = 1.05195611e+00) ==> Suspected discontinuity encountered at r=1.24049991e+01 (|T^5| = 1.86243312e+01) ----------------------------------------------------------------------------------------------------- DIMER Ac--I ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.53999835e+00 -1.85911428e+00 33 66 none Cutoff separation: 1.26151450e+01 -3.96211883e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -3.96211883e-12 yes 1st-Deriv 8.63917116e-04 ** NO ** 2nd-Deriv -4.79177019e-04 ** NO ** 3rd-Deriv 3.03667264e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.77000,12.61514] at 1085 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcI.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcI.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcI.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcI.dat") ==> Suspected discontinuity encountered at r=1.78999918e+00 (|T^5| = 3.04744283e+00) ==> Suspected discontinuity encountered at r=1.79999918e+00 (|T^5| = 2.71741668e+00) ==> Suspected discontinuity encountered at r=1.80999918e+00 (|T^5| = 2.42060719e+00) ==> Suspected discontinuity encountered at r=1.81999918e+00 (|T^5| = 2.21725412e+00) ==> Suspected discontinuity encountered at r=1.82999918e+00 (|T^5| = 1.93452241e+00) ==> Suspected discontinuity encountered at r=1.83999918e+00 (|T^5| = 1.75637691e+00) ==> Suspected discontinuity encountered at r=1.84999918e+00 (|T^5| = 1.58478827e+00) ==> Suspected discontinuity encountered at r=1.85999918e+00 (|T^5| = 1.40919348e+00) ==> Suspected discontinuity encountered at r=1.86999918e+00 (|T^5| = 1.27241024e+00) ==> Suspected discontinuity encountered at r=1.87999918e+00 (|T^5| = 1.14269987e+00) ==> Suspected discontinuity encountered at r=1.88999918e+00 (|T^5| = 1.03122747e+00) ----------------------------------------------------------------------------------------------------- DIMER Ac--In ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.56999615e+00 -1.34967018e+00 33 66 none Cutoff separation: 1.27220500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 6.21910286e-04 ** NO ** 2nd-Deriv -3.42051231e-04 ** NO ** 3rd-Deriv 2.14890554e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.78500,12.72205] at 1094 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcIn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcIn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcIn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcIn.dat") ==> Suspected discontinuity encountered at r=1.80499808e+00 (|T^5| = 2.06496004e+00) ==> Suspected discontinuity encountered at r=1.81499808e+00 (|T^5| = 1.84952489e+00) ==> Suspected discontinuity encountered at r=1.82499808e+00 (|T^5| = 1.66777729e+00) ==> Suspected discontinuity encountered at r=1.83499808e+00 (|T^5| = 1.49094258e+00) ==> Suspected discontinuity encountered at r=1.84499808e+00 (|T^5| = 1.31832669e+00) ==> Suspected discontinuity encountered at r=1.85499808e+00 (|T^5| = 1.22747395e+00) ==> Suspected discontinuity encountered at r=1.86499808e+00 (|T^5| = 1.05406859e+00) ----------------------------------------------------------------------------------------------------- DIMER Ac--Ir ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.55999502e+00 -2.88338343e+00 33 66 none Cutoff separation: 1.26864000e+01 -5.94812003e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -5.94812003e-12 yes 1st-Deriv 1.33236524e-03 ** NO ** 2nd-Deriv -7.34853965e-04 ** NO ** 3rd-Deriv 4.63080913e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.78000,12.68640] at 1091 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcIr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcIr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcIr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcIr.dat") ==> Suspected discontinuity encountered at r=1.79999751e+00 (|T^5| = 4.51161455e+00) ==> Suspected discontinuity encountered at r=1.80999751e+00 (|T^5| = 4.07042956e+00) ==> Suspected discontinuity encountered at r=1.81999751e+00 (|T^5| = 3.58771247e+00) ==> Suspected discontinuity encountered at r=1.82999751e+00 (|T^5| = 3.28033039e+00) ==> Suspected discontinuity encountered at r=1.83999751e+00 (|T^5| = 2.89968160e+00) ==> Suspected discontinuity encountered at r=1.84999751e+00 (|T^5| = 2.61289184e+00) ==> Suspected discontinuity encountered at r=1.85999751e+00 (|T^5| = 2.35208931e+00) ==> Suspected discontinuity encountered at r=1.86999751e+00 (|T^5| = 2.10970124e+00) ==> Suspected discontinuity encountered at r=1.87999751e+00 (|T^5| = 1.89507397e+00) ==> Suspected discontinuity encountered at r=1.88999751e+00 (|T^5| = 1.70626679e+00) ==> Suspected discontinuity encountered at r=1.89999751e+00 (|T^5| = 1.54186386e+00) ==> Suspected discontinuity encountered at r=1.90999751e+00 (|T^5| = 1.36966686e+00) ==> Suspected discontinuity encountered at r=1.91999751e+00 (|T^5| = 1.26518364e+00) ==> Suspected discontinuity encountered at r=1.92999751e+00 (|T^5| = 1.10514181e+00) ==> Suspected discontinuity encountered at r=1.93999751e+00 (|T^5| = 1.02176786e+00) ----------------------------------------------------------------------------------------------------- DIMER Ac--K ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.17999815e+00 -1.11307293e+00 34 68 none Cutoff separation: 1.48958500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 4.38042691e-04 ** NO ** 2nd-Deriv -2.05764179e-04 ** NO ** 3rd-Deriv 1.10410834e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [2.09000,14.89585] at 1281 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcK.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcK.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcK.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcK.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ac--Kr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.31000027e+00 -1.97243352e-01 33 66 none Cutoff separation: 1.17955200e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 9.80266549e-05 ** NO ** 2nd-Deriv -5.81498640e-05 ** NO ** 3rd-Deriv 3.94013042e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.65500,11.79552] at 1015 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcKr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcKr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcKr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcKr.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ac--La ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.21999710e+00 -2.36902310e+00 34 68 none Cutoff separation: 1.50384000e+01 -3.30404974e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -3.30404974e-12 yes 1st-Deriv 9.23472853e-04 ** NO ** 2nd-Deriv -4.29673581e-04 ** NO ** 3rd-Deriv 2.28418491e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [2.11000,15.03840] at 1293 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcLa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcLa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcLa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcLa.dat") ==> Suspected discontinuity encountered at r=2.12999855e+00 (|T^5| = 1.07454849e+00) ----------------------------------------------------------------------------------------------------- DIMER Ac--Li ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.42999708e+00 -1.53519553e+00 33 66 none Cutoff separation: 1.22231500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 7.36270500e-04 ** NO ** 2nd-Deriv -4.21486184e-04 ** NO ** 3rd-Deriv 2.75573689e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.71500,12.22315] at 1051 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcLi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcLi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcLi.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcLi.dat") ==> Suspected discontinuity encountered at r=1.73499854e+00 (|T^5| = 3.21018402e+00) ==> Suspected discontinuity encountered at r=1.74499854e+00 (|T^5| = 2.87025400e+00) ==> Suspected discontinuity encountered at r=1.75499854e+00 (|T^5| = 2.54685782e+00) ==> Suspected discontinuity encountered at r=1.76499854e+00 (|T^5| = 2.28118916e+00) ==> Suspected discontinuity encountered at r=1.77499854e+00 (|T^5| = 2.01797107e+00) ==> Suspected discontinuity encountered at r=1.78499854e+00 (|T^5| = 1.84595126e+00) ==> Suspected discontinuity encountered at r=1.79499854e+00 (|T^5| = 1.59798542e+00) ==> Suspected discontinuity encountered at r=1.80499854e+00 (|T^5| = 1.47587014e+00) ==> Suspected discontinuity encountered at r=1.81499854e+00 (|T^5| = 1.30038000e+00) ==> Suspected discontinuity encountered at r=1.82499854e+00 (|T^5| = 1.15844804e+00) ==> Suspected discontinuity encountered at r=1.83499854e+00 (|T^5| = 1.05979143e+00) ----------------------------------------------------------------------------------------------------- DIMER Ac--Lr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.75999531e+00 -1.70176760e+00 35 70 none Cutoff separation: 1.33991500e+01 -2.53054717e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.53054717e-12 yes 1st-Deriv 7.44520529e-04 ** NO ** 2nd-Deriv -3.88790442e-04 ** NO ** 3rd-Deriv 2.31970401e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.88000,13.39915] at 1152 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcLr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcLr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcLr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcLr.dat") ==> Suspected discontinuity encountered at r=1.89999765e+00 (|T^5| = 1.73706036e+00) ==> Suspected discontinuity encountered at r=1.90999765e+00 (|T^5| = 1.58754889e+00) ==> Suspected discontinuity encountered at r=1.91999765e+00 (|T^5| = 1.40803249e+00) ==> Suspected discontinuity encountered at r=1.92999765e+00 (|T^5| = 1.27775888e+00) ==> Suspected discontinuity encountered at r=1.93999765e+00 (|T^5| = 1.16349609e+00) ==> Suspected discontinuity encountered at r=1.94999765e+00 (|T^5| = 1.02444734e+00) ----------------------------------------------------------------------------------------------------- DIMER Ac--Lu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.01999681e+00 -1.79382052e+00 34 69 none Cutoff separation: 1.43256500e+01 -1.74582571e-14 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.74582571e-14 yes 1st-Deriv 7.34051001e-04 ** NO ** 2nd-Deriv -3.58532102e-04 ** NO ** 3rd-Deriv 2.00081967e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [2.01000,14.32565] at 1232 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcLu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcLu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcLu.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcLu.dat") ==> Suspected discontinuity encountered at r=2.02999840e+00 (|T^5| = 1.07138924e+00) ==> Suspected discontinuity encountered at r=2.03999840e+00 (|T^5| = 1.05445288e+00) ----------------------------------------------------------------------------------------------------- DIMER Ac--Lv ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.90000000e+00 -1.95919426e+00 35 70 none Cutoff separation: 1.38980500e+01 -2.00344949e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.00344949e-12 yes 1st-Deriv 8.26383063e-04 ** NO ** 2nd-Deriv -4.16048239e-04 ** NO ** 3rd-Deriv 2.39322792e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.95000,13.89805] at 1195 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcLv.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcLv.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcLv.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcLv.dat") ==> Suspected discontinuity encountered at r=1.97000000e+00 (|T^5| = 1.54690957e+00) ==> Suspected discontinuity encountered at r=1.98000000e+00 (|T^5| = 1.36707590e+00) ==> Suspected discontinuity encountered at r=1.99000000e+00 (|T^5| = 1.23439336e+00) ==> Suspected discontinuity encountered at r=2.00000000e+00 (|T^5| = 1.11919469e+00) ==> Suspected discontinuity encountered at r=2.01000000e+00 (|T^5| = 1.01570819e+00) ----------------------------------------------------------------------------------------------------- DIMER Ac--Mc ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.76999645e+00 -2.05008805e+00 35 70 none Cutoff separation: 1.34347500e+01 -1.48622564e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.48622564e-12 yes 1st-Deriv 8.94549522e-04 ** NO ** 2nd-Deriv -4.65898109e-04 ** NO ** 3rd-Deriv 2.77239813e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.88500,13.43475] at 1155 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcMc.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcMc.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcMc.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcMc.dat") ==> Suspected discontinuity encountered at r=1.90499822e+00 (|T^5| = 2.07993180e+00) ==> Suspected discontinuity encountered at r=1.91499822e+00 (|T^5| = 1.84629764e+00) ==> Suspected discontinuity encountered at r=1.92499822e+00 (|T^5| = 1.68348549e+00) ==> Suspected discontinuity encountered at r=1.93499822e+00 (|T^5| = 1.49560199e+00) ==> Suspected discontinuity encountered at r=1.94499822e+00 (|T^5| = 1.38222924e+00) ==> Suspected discontinuity encountered at r=1.95499822e+00 (|T^5| = 1.20731303e+00) ==> Suspected discontinuity encountered at r=1.96499822e+00 (|T^5| = 1.12473750e+00) ==> Suspected discontinuity encountered at r=1.97499822e+00 (|T^5| = 1.00509060e+00) ----------------------------------------------------------------------------------------------------- DIMER Ac--Md ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.87999773e+00 -1.02618136e+00 35 71 none Cutoff separation: 1.38267500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 4.35076243e-04 ** NO ** 2nd-Deriv -2.20177316e-04 ** NO ** 3rd-Deriv 1.27255549e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.94000,13.82675] at 1189 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcMd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcMd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcMd.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcMd.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ac--Mg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.55999502e+00 -4.20035370e-01 33 66 none Cutoff separation: 1.26864000e+01 -8.66489335e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -8.66489335e-13 yes 1st-Deriv 1.94091607e-04 ** NO ** 2nd-Deriv -1.07049466e-04 ** NO ** 3rd-Deriv 6.74590694e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.78000,12.68640] at 1091 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcMg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcMg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcMg.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcMg.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ac--Mn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.53999836e+00 -1.16056175e+00 33 67 none Cutoff separation: 1.26151450e+01 -1.66974789e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.66974789e-12 yes 1st-Deriv 5.39304750e-04 ** NO ** 2nd-Deriv -2.99128745e-04 ** NO ** 3rd-Deriv 1.89565866e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.77000,12.61514] at 1085 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcMn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcMn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcMn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcMn.dat") ==> Suspected discontinuity encountered at r=1.78999918e+00 (|T^5| = 1.91507978e+00) ==> Suspected discontinuity encountered at r=1.79999918e+00 (|T^5| = 1.67515593e+00) ==> Suspected discontinuity encountered at r=1.80999918e+00 (|T^5| = 1.55241878e+00) ==> Suspected discontinuity encountered at r=1.81999918e+00 (|T^5| = 1.33545818e+00) ==> Suspected discontinuity encountered at r=1.82999918e+00 (|T^5| = 1.23789533e+00) ==> Suspected discontinuity encountered at r=1.83999918e+00 (|T^5| = 1.09157588e+00) ----------------------------------------------------------------------------------------------------- DIMER Ac--Mo ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.68999858e+00 -3.16978061e+00 34 69 none Cutoff separation: 1.31497000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.41308644e-03 ** NO ** 2nd-Deriv -7.51927049e-04 ** NO ** 3rd-Deriv 4.57001958e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.84500,13.14970] at 1131 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcMo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcMo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcMo.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcMo.dat") ==> Suspected discontinuity encountered at r=1.86499929e+00 (|T^5| = 3.72669892e+00) ==> Suspected discontinuity encountered at r=1.87499929e+00 (|T^5| = 3.39900159e+00) ==> Suspected discontinuity encountered at r=1.88499929e+00 (|T^5| = 3.07142887e+00) ==> Suspected discontinuity encountered at r=1.89499929e+00 (|T^5| = 2.69203133e+00) ==> Suspected discontinuity encountered at r=1.90499929e+00 (|T^5| = 2.49598536e+00) ==> Suspected discontinuity encountered at r=1.91499929e+00 (|T^5| = 2.19650622e+00) ==> Suspected discontinuity encountered at r=1.92499929e+00 (|T^5| = 2.02370579e+00) ==> Suspected discontinuity encountered at r=1.93499929e+00 (|T^5| = 1.78610557e+00) ==> Suspected discontinuity encountered at r=1.94499929e+00 (|T^5| = 1.63224045e+00) ==> Suspected discontinuity encountered at r=1.95499929e+00 (|T^5| = 1.47370971e+00) ==> Suspected discontinuity encountered at r=1.96499929e+00 (|T^5| = 1.32214033e+00) ==> Suspected discontinuity encountered at r=1.97499929e+00 (|T^5| = 1.20013201e+00) ==> Suspected discontinuity encountered at r=1.98499929e+00 (|T^5| = 1.09058713e+00) ----------------------------------------------------------------------------------------------------- DIMER Ac--Mt ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.43999822e+00 -2.73541771e+00 33 66 none Cutoff separation: 1.22587850e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.30807965e-03 ** NO ** 2nd-Deriv -7.46640719e-04 ** NO ** 3rd-Deriv 4.86763430e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.72000,12.25879] at 1054 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcMt.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcMt.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcMt.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcMt.dat") ==> Suspected discontinuity encountered at r=1.73999911e+00 (|T^5| = 5.50304235e+00) ==> Suspected discontinuity encountered at r=1.74999911e+00 (|T^5| = 5.06304565e+00) ==> Suspected discontinuity encountered at r=1.75999911e+00 (|T^5| = 4.38406268e+00) ==> Suspected discontinuity encountered at r=1.76999911e+00 (|T^5| = 4.00827395e+00) ==> Suspected discontinuity encountered at r=1.77999911e+00 (|T^5| = 3.52750218e+00) ==> Suspected discontinuity encountered at r=1.78999911e+00 (|T^5| = 3.19363015e+00) ==> Suspected discontinuity encountered at r=1.79999911e+00 (|T^5| = 2.81441494e+00) ==> Suspected discontinuity encountered at r=1.80999911e+00 (|T^5| = 2.56790083e+00) ==> Suspected discontinuity encountered at r=1.81999911e+00 (|T^5| = 2.25707675e+00) ==> Suspected discontinuity encountered at r=1.82999911e+00 (|T^5| = 2.06040380e+00) ==> Suspected discontinuity encountered at r=1.83999911e+00 (|T^5| = 1.81404220e+00) ==> Suspected discontinuity encountered at r=1.84999911e+00 (|T^5| = 1.65147369e+00) ==> Suspected discontinuity encountered at r=1.85999911e+00 (|T^5| = 1.48353643e+00) ==> Suspected discontinuity encountered at r=1.86999911e+00 (|T^5| = 1.30752418e+00) ==> Suspected discontinuity encountered at r=1.87999911e+00 (|T^5| = 1.21330265e+00) ==> Suspected discontinuity encountered at r=1.88999911e+00 (|T^5| = 1.05774975e+00) ----------------------------------------------------------------------------------------------------- DIMER Ac--N ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.85999963e+00 -4.67971999e+00 34 69 none Cutoff separation: 1.01919000e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.69167635e-03 ** NO ** 2nd-Deriv -1.84799622e-03 ** NO ** 3rd-Deriv 1.44904888e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.43000,10.19190] at 877 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcN.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcN.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcN.dat") ==> Suspected discontinuity encountered at r=1.44999982e+00 (|T^5| = 3.02642062e+00) ==> Suspected discontinuity encountered at r=1.45999982e+00 (|T^5| = 2.65693052e+00) ==> Suspected discontinuity encountered at r=1.46999982e+00 (|T^5| = 2.33452495e+00) ==> Suspected discontinuity encountered at r=1.47999982e+00 (|T^5| = 2.05311577e+00) ==> Suspected discontinuity encountered at r=1.48999982e+00 (|T^5| = 1.80714596e+00) ==> Suspected discontinuity encountered at r=1.49999982e+00 (|T^5| = 1.59199317e+00) ==> Suspected discontinuity encountered at r=1.50999982e+00 (|T^5| = 1.40364530e+00) ==> Suspected discontinuity encountered at r=1.51999982e+00 (|T^5| = 1.23861870e+00) ==> Suspected discontinuity encountered at r=1.52999982e+00 (|T^5| = 1.09383897e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcN.dat") ==> Suspected discontinuity encountered at r=1.44999982e+00 (|T^5| = 3.96552050e+01) ==> Suspected discontinuity encountered at r=1.45999982e+00 (|T^5| = 3.43711263e+01) ==> Suspected discontinuity encountered at r=1.46999982e+00 (|T^5| = 3.01705512e+01) ==> Suspected discontinuity encountered at r=1.47999982e+00 (|T^5| = 2.62673032e+01) ==> Suspected discontinuity encountered at r=1.48999982e+00 (|T^5| = 2.29528433e+01) ==> Suspected discontinuity encountered at r=1.49999982e+00 (|T^5| = 2.01557012e+01) ==> Suspected discontinuity encountered at r=1.50999982e+00 (|T^5| = 1.75898647e+01) ==> Suspected discontinuity encountered at r=1.51999982e+00 (|T^5| = 1.54490032e+01) ==> Suspected discontinuity encountered at r=1.52999982e+00 (|T^5| = 1.35571832e+01) ==> Suspected discontinuity encountered at r=1.53999982e+00 (|T^5| = 1.18891101e+01) ==> Suspected discontinuity encountered at r=1.54999982e+00 (|T^5| = 1.04656006e+01) ==> Suspected discontinuity encountered at r=1.55999982e+00 (|T^5| = 9.19168908e+00) ==> Suspected discontinuity encountered at r=1.56999982e+00 (|T^5| = 8.08797936e+00) ==> Suspected discontinuity encountered at r=1.57999982e+00 (|T^5| = 7.16535627e+00) ==> Suspected discontinuity encountered at r=1.58999982e+00 (|T^5| = 6.25866720e+00) ==> Suspected discontinuity encountered at r=1.59999982e+00 (|T^5| = 5.56327206e+00) ==> Suspected discontinuity encountered at r=1.60999982e+00 (|T^5| = 4.90617038e+00) ==> Suspected discontinuity encountered at r=1.61999982e+00 (|T^5| = 4.32199415e+00) ==> Suspected discontinuity encountered at r=1.62999982e+00 (|T^5| = 3.83930850e+00) ==> Suspected discontinuity encountered at r=1.63999982e+00 (|T^5| = 3.38877537e+00) ==> Suspected discontinuity encountered at r=1.64999982e+00 (|T^5| = 3.00627578e+00) ==> Suspected discontinuity encountered at r=1.65999982e+00 (|T^5| = 2.65671050e+00) ==> Suspected discontinuity encountered at r=1.66999982e+00 (|T^5| = 2.37241361e+00) ==> Suspected discontinuity encountered at r=1.67999982e+00 (|T^5| = 2.08414536e+00) ==> Suspected discontinuity encountered at r=1.68999982e+00 (|T^5| = 1.87153699e+00) ==> Suspected discontinuity encountered at r=1.69999982e+00 (|T^5| = 1.64683980e+00) ==> Suspected discontinuity encountered at r=1.70999982e+00 (|T^5| = 1.49841292e+00) ==> Suspected discontinuity encountered at r=1.71999982e+00 (|T^5| = 1.28293610e+00) ==> Suspected discontinuity encountered at r=1.72999982e+00 (|T^5| = 1.17280347e+00) ==> Suspected discontinuity encountered at r=1.73999982e+00 (|T^5| = 1.04783565e+00) ==> Suspected discontinuity encountered at r=1.01599998e+01 (|T^5| = 4.35997447e+01) ----------------------------------------------------------------------------------------------------- DIMER Ac--Na ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.80999538e+00 -1.28615042e+00 35 70 none Cutoff separation: 1.35773000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 5.55313050e-04 ** NO ** 2nd-Deriv -2.86191872e-04 ** NO ** 3rd-Deriv 1.68481829e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.90500,13.57730] at 1168 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcNa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcNa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcNa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcNa.dat") ==> Suspected discontinuity encountered at r=1.92499769e+00 (|T^5| = 1.22803350e+00) ==> Suspected discontinuity encountered at r=1.93499769e+00 (|T^5| = 1.04817863e+00) ==> Suspected discontinuity encountered at r=1.35449977e+01 (|T^5| = 7.98381242e+00) ----------------------------------------------------------------------------------------------------- DIMER Ac--Nb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.78999872e+00 -3.44251696e+00 35 70 none Cutoff separation: 1.35060500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.49418808e-03 ** NO ** 2nd-Deriv -7.74101631e-04 ** NO ** 3rd-Deriv 4.58080591e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.89500,13.50605] at 1162 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcNb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcNb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcNb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcNb.dat") ==> Suspected discontinuity encountered at r=1.91499936e+00 (|T^5| = 3.34031972e+00) ==> Suspected discontinuity encountered at r=1.92499936e+00 (|T^5| = 2.96421648e+00) ==> Suspected discontinuity encountered at r=1.93499936e+00 (|T^5| = 2.74191962e+00) ==> Suspected discontinuity encountered at r=1.94499936e+00 (|T^5| = 2.40191064e+00) ==> Suspected discontinuity encountered at r=1.95499936e+00 (|T^5| = 2.20639837e+00) ==> Suspected discontinuity encountered at r=1.96499936e+00 (|T^5| = 2.00472832e+00) ==> Suspected discontinuity encountered at r=1.97499936e+00 (|T^5| = 1.77091257e+00) ==> Suspected discontinuity encountered at r=1.98499936e+00 (|T^5| = 1.64635256e+00) ==> Suspected discontinuity encountered at r=1.99499936e+00 (|T^5| = 1.44353672e+00) ==> Suspected discontinuity encountered at r=2.00499936e+00 (|T^5| = 1.35783420e+00) ==> Suspected discontinuity encountered at r=2.01499936e+00 (|T^5| = 1.17155851e+00) ==> Suspected discontinuity encountered at r=2.02499936e+00 (|T^5| = 1.10914438e+00) ==> Suspected discontinuity encountered at r=1.34749994e+01 (|T^5| = 9.83791877e+00) ----------------------------------------------------------------------------------------------------- DIMER Ac--Nd ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.15999588e+00 -1.35654896e+00 34 68 none Cutoff separation: 1.48246000e+01 -2.63301360e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.63301360e-12 yes 1st-Deriv 5.36420468e-04 ** NO ** 2nd-Deriv -2.53185313e-04 ** NO ** 3rd-Deriv 1.36536814e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [2.08000,14.82460] at 1275 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcNd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcNd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcNd.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcNd.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ac--Ne ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.72999607e+00 -9.04913374e-02 32 64 none Cutoff separation: 9.72863500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 5.45266793e-05 ** NO ** 2nd-Deriv -3.92173854e-05 ** NO ** 3rd-Deriv 3.22199758e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.36500,9.72864] at 837 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcNe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcNe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcNe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcNe.dat") ==> Suspected discontinuity encountered at r=1.38499803e+00 (|T^5| = 1.09247492e+00) ----------------------------------------------------------------------------------------------------- DIMER Ac--Nh ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.50999495e+00 -1.07987894e+00 33 66 none Cutoff separation: 1.25082400e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 5.06097061e-04 ** NO ** 2nd-Deriv -2.83114283e-04 ** NO ** 3rd-Deriv 1.80892525e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.75500,12.50824] at 1076 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcNh.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcNh.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcNh.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcNh.dat") ==> Suspected discontinuity encountered at r=1.77499747e+00 (|T^5| = 1.86236648e+00) ==> Suspected discontinuity encountered at r=1.78499747e+00 (|T^5| = 1.70506964e+00) ==> Suspected discontinuity encountered at r=1.79499747e+00 (|T^5| = 1.49666019e+00) ==> Suspected discontinuity encountered at r=1.80499747e+00 (|T^5| = 1.36253168e+00) ==> Suspected discontinuity encountered at r=1.81499747e+00 (|T^5| = 1.19780831e+00) ==> Suspected discontinuity encountered at r=1.82499747e+00 (|T^5| = 1.09622105e+00) ==> Suspected discontinuity encountered at r=1.24749975e+01 (|T^5| = 5.30029305e+00) ----------------------------------------------------------------------------------------------------- DIMER Ac--Ni ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.38999814e+00 -2.15882557e+00 33 66 none Cutoff separation: 1.20806100e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.04757590e-03 ** NO ** 2nd-Deriv -6.06765979e-04 ** NO ** 3rd-Deriv 4.01411355e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.69500,12.08061] at 1039 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcNi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcNi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcNi.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcNi.dat") ==> Suspected discontinuity encountered at r=1.71499907e+00 (|T^5| = 4.83324653e+00) ==> Suspected discontinuity encountered at r=1.72499907e+00 (|T^5| = 4.42596410e+00) ==> Suspected discontinuity encountered at r=1.73499907e+00 (|T^5| = 3.89757202e+00) ==> Suspected discontinuity encountered at r=1.74499907e+00 (|T^5| = 3.50747404e+00) ==> Suspected discontinuity encountered at r=1.75499907e+00 (|T^5| = 3.13744062e+00) ==> Suspected discontinuity encountered at r=1.76499907e+00 (|T^5| = 2.72942650e+00) ==> Suspected discontinuity encountered at r=1.77499907e+00 (|T^5| = 2.53926643e+00) ==> Suspected discontinuity encountered at r=1.78499907e+00 (|T^5| = 2.18722157e+00) ==> Suspected discontinuity encountered at r=1.79499907e+00 (|T^5| = 1.99669359e+00) ==> Suspected discontinuity encountered at r=1.80499907e+00 (|T^5| = 1.78271360e+00) ==> Suspected discontinuity encountered at r=1.81499907e+00 (|T^5| = 1.59266783e+00) ==> Suspected discontinuity encountered at r=1.82499907e+00 (|T^5| = 1.41510364e+00) ==> Suspected discontinuity encountered at r=1.83499907e+00 (|T^5| = 1.29745476e+00) ==> Suspected discontinuity encountered at r=1.84499907e+00 (|T^5| = 1.13829291e+00) ==> Suspected discontinuity encountered at r=1.85499907e+00 (|T^5| = 1.03279328e+00) ----------------------------------------------------------------------------------------------------- DIMER Ac--No ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.90999553e+00 -5.13323986e-01 35 71 none Cutoff separation: 1.39337000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.15961950e-04 ** NO ** 2nd-Deriv -1.08449889e-04 ** NO ** 3rd-Deriv 6.22126146e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.95500,13.93370] at 1198 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcNo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcNo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcNo.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcNo.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ac--Np ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.05000021e+00 -2.55927361e+00 34 68 none Cutoff separation: 1.44326000e+01 -5.48184154e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -5.48184154e-12 yes 1st-Deriv 1.03950916e-03 ** NO ** 2nd-Deriv -5.03964445e-04 ** NO ** 3rd-Deriv 2.79157672e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [2.02500,14.43260] at 1241 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcNp.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcNp.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcNp.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcNp.dat") ==> Suspected discontinuity encountered at r=2.04500011e+00 (|T^5| = 1.47096937e+00) ==> Suspected discontinuity encountered at r=2.05500011e+00 (|T^5| = 1.37582535e+00) ==> Suspected discontinuity encountered at r=2.06500011e+00 (|T^5| = 1.18902286e+00) ==> Suspected discontinuity encountered at r=2.07500011e+00 (|T^5| = 1.09537441e+00) ==> Suspected discontinuity encountered at r=2.08500011e+00 (|T^5| = 1.02084678e+00) ----------------------------------------------------------------------------------------------------- DIMER Ac--O ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.80999956e+00 -3.39267594e+00 34 68 none Cutoff separation: 1.00137250e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.98611040e-03 ** NO ** 2nd-Deriv -1.38791266e-03 ** NO ** 3rd-Deriv 1.10744906e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.40500,10.01373] at 861 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcO.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcO.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcO.dat") ==> Suspected discontinuity encountered at r=1.42499978e+00 (|T^5| = 2.46831648e+00) ==> Suspected discontinuity encountered at r=1.43499978e+00 (|T^5| = 2.16208597e+00) ==> Suspected discontinuity encountered at r=1.44499978e+00 (|T^5| = 1.89544759e+00) ==> Suspected discontinuity encountered at r=1.45499978e+00 (|T^5| = 1.66330634e+00) ==> Suspected discontinuity encountered at r=1.46499978e+00 (|T^5| = 1.46082554e+00) ==> Suspected discontinuity encountered at r=1.47499978e+00 (|T^5| = 1.28418590e+00) ==> Suspected discontinuity encountered at r=1.48499978e+00 (|T^5| = 1.12979918e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcO.dat") ==> Suspected discontinuity encountered at r=1.42499978e+00 (|T^5| = 3.28327458e+01) ==> Suspected discontinuity encountered at r=1.43499978e+00 (|T^5| = 2.85259131e+01) ==> Suspected discontinuity encountered at r=1.44499978e+00 (|T^5| = 2.48750788e+01) ==> Suspected discontinuity encountered at r=1.45499978e+00 (|T^5| = 2.16390378e+01) ==> Suspected discontinuity encountered at r=1.46499978e+00 (|T^5| = 1.89240938e+01) ==> Suspected discontinuity encountered at r=1.47499978e+00 (|T^5| = 1.64620216e+01) ==> Suspected discontinuity encountered at r=1.48499978e+00 (|T^5| = 1.44500153e+01) ==> Suspected discontinuity encountered at r=1.49499978e+00 (|T^5| = 1.26000275e+01) ==> Suspected discontinuity encountered at r=1.50499978e+00 (|T^5| = 1.10339238e+01) ==> Suspected discontinuity encountered at r=1.51499978e+00 (|T^5| = 9.68068681e+00) ==> Suspected discontinuity encountered at r=1.52499978e+00 (|T^5| = 8.49030337e+00) ==> Suspected discontinuity encountered at r=1.53499978e+00 (|T^5| = 7.43967619e+00) ==> Suspected discontinuity encountered at r=1.54499978e+00 (|T^5| = 6.54514174e+00) ==> Suspected discontinuity encountered at r=1.55499978e+00 (|T^5| = 5.75951786e+00) ==> Suspected discontinuity encountered at r=1.56499978e+00 (|T^5| = 5.04997433e+00) ==> Suspected discontinuity encountered at r=1.57499978e+00 (|T^5| = 4.47343320e+00) ==> Suspected discontinuity encountered at r=1.58499978e+00 (|T^5| = 3.90993950e+00) ==> Suspected discontinuity encountered at r=1.59499978e+00 (|T^5| = 3.48348896e+00) ==> Suspected discontinuity encountered at r=1.60499978e+00 (|T^5| = 3.05362680e+00) ==> Suspected discontinuity encountered at r=1.61499978e+00 (|T^5| = 2.70099799e+00) ==> Suspected discontinuity encountered at r=1.62499978e+00 (|T^5| = 2.38891314e+00) ==> Suspected discontinuity encountered at r=1.63499978e+00 (|T^5| = 2.11947705e+00) ==> Suspected discontinuity encountered at r=1.64499978e+00 (|T^5| = 1.87017300e+00) ==> Suspected discontinuity encountered at r=1.65499978e+00 (|T^5| = 1.65488225e+00) ==> Suspected discontinuity encountered at r=1.66499978e+00 (|T^5| = 1.47543783e+00) ==> Suspected discontinuity encountered at r=1.67499978e+00 (|T^5| = 1.30694876e+00) ==> Suspected discontinuity encountered at r=1.68499978e+00 (|T^5| = 1.15368132e+00) ==> Suspected discontinuity encountered at r=1.69499978e+00 (|T^5| = 1.02872037e+00) ----------------------------------------------------------------------------------------------------- DIMER Ac--Og ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.71999637e+00 -2.08432673e-01 35 70 none Cutoff separation: 1.32566000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 9.21698712e-05 ** NO ** 2nd-Deriv -4.86507378e-05 ** NO ** 3rd-Deriv 2.93271388e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.86000,13.25660] at 1140 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcOg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcOg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcOg.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcOg.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ac--Os ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.58999844e+00 -3.09361950e+00 33 67 none Cutoff separation: 1.27933500e+01 -7.85557426e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -7.85557426e-12 yes 1st-Deriv 1.41754166e-03 ** NO ** 2nd-Deriv -7.75296282e-04 ** NO ** 3rd-Deriv 4.84482021e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.79500,12.79335] at 1100 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcOs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcOs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcOs.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcOs.dat") ==> Suspected discontinuity encountered at r=1.81499922e+00 (|T^5| = 4.54213831e+00) ==> Suspected discontinuity encountered at r=1.82499922e+00 (|T^5| = 4.10137486e+00) ==> Suspected discontinuity encountered at r=1.83499922e+00 (|T^5| = 3.61580769e+00) ==> Suspected discontinuity encountered at r=1.84499922e+00 (|T^5| = 3.27854316e+00) ==> Suspected discontinuity encountered at r=1.85499922e+00 (|T^5| = 2.96536388e+00) ==> Suspected discontinuity encountered at r=1.86499922e+00 (|T^5| = 2.61541323e+00) ==> Suspected discontinuity encountered at r=1.87499922e+00 (|T^5| = 2.39397826e+00) ==> Suspected discontinuity encountered at r=1.88499922e+00 (|T^5| = 2.10275720e+00) ==> Suspected discontinuity encountered at r=1.89499922e+00 (|T^5| = 1.95824378e+00) ==> Suspected discontinuity encountered at r=1.90499922e+00 (|T^5| = 1.70905148e+00) ==> Suspected discontinuity encountered at r=1.91499922e+00 (|T^5| = 1.56382897e+00) ==> Suspected discontinuity encountered at r=1.92499922e+00 (|T^5| = 1.39733767e+00) ==> Suspected discontinuity encountered at r=1.93499922e+00 (|T^5| = 1.27399099e+00) ==> Suspected discontinuity encountered at r=1.94499922e+00 (|T^5| = 1.13268030e+00) ==> Suspected discontinuity encountered at r=1.95499922e+00 (|T^5| = 1.04277474e+00) ----------------------------------------------------------------------------------------------------- DIMER Ac--P ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.21999565e+00 -3.36076965e+00 34 68 none Cutoff separation: 1.14747950e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.71691663e-03 ** NO ** 2nd-Deriv -1.04694507e-03 ** NO ** 3rd-Deriv 7.29256108e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.61000,11.47480] at 987 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcP.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcP.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcP.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcP.dat") ==> Suspected discontinuity encountered at r=1.62999783e+00 (|T^5| = 1.14528849e+01) ==> Suspected discontinuity encountered at r=1.63999783e+00 (|T^5| = 1.00877640e+01) ==> Suspected discontinuity encountered at r=1.64999783e+00 (|T^5| = 8.97822095e+00) ==> Suspected discontinuity encountered at r=1.65999783e+00 (|T^5| = 7.90541706e+00) ==> Suspected discontinuity encountered at r=1.66999783e+00 (|T^5| = 7.06852632e+00) ==> Suspected discontinuity encountered at r=1.67999783e+00 (|T^5| = 6.25734649e+00) ==> Suspected discontinuity encountered at r=1.68999783e+00 (|T^5| = 5.52004757e+00) ==> Suspected discontinuity encountered at r=1.69999783e+00 (|T^5| = 4.93251951e+00) ==> Suspected discontinuity encountered at r=1.70999783e+00 (|T^5| = 4.50056968e+00) ==> Suspected discontinuity encountered at r=1.71999783e+00 (|T^5| = 3.76384793e+00) ==> Suspected discontinuity encountered at r=1.72999783e+00 (|T^5| = 3.55660316e+00) ==> Suspected discontinuity encountered at r=1.73999783e+00 (|T^5| = 3.08344176e+00) ==> Suspected discontinuity encountered at r=1.74999783e+00 (|T^5| = 2.77637121e+00) ==> Suspected discontinuity encountered at r=1.75999783e+00 (|T^5| = 2.46580913e+00) ==> Suspected discontinuity encountered at r=1.76999783e+00 (|T^5| = 2.21260953e+00) ==> Suspected discontinuity encountered at r=1.77999783e+00 (|T^5| = 1.97687252e+00) ==> Suspected discontinuity encountered at r=1.78999783e+00 (|T^5| = 1.74622589e+00) ==> Suspected discontinuity encountered at r=1.79999783e+00 (|T^5| = 1.59574813e+00) ==> Suspected discontinuity encountered at r=1.80999783e+00 (|T^5| = 1.39909066e+00) ==> Suspected discontinuity encountered at r=1.81999783e+00 (|T^5| = 1.27835550e+00) ==> Suspected discontinuity encountered at r=1.82999783e+00 (|T^5| = 1.12130579e+00) ==> Suspected discontinuity encountered at r=1.83999783e+00 (|T^5| = 1.03274875e+00) ----------------------------------------------------------------------------------------------------- DIMER Ac--Pa ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.14999474e+00 -1.62045093e+00 34 68 none Cutoff separation: 1.47889500e+01 -7.46804962e-14 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -7.46804962e-14 yes 1st-Deriv 6.42322495e-04 ** NO ** 2nd-Deriv -3.03900869e-04 ** NO ** 3rd-Deriv 1.64281568e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [2.07500,14.78895] at 1272 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcPa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcPa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcPa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcPa.dat") ==> Suspected discontinuity encountered at r=1.47549974e+01 (|T^5| = 2.82920858e+00) ----------------------------------------------------------------------------------------------------- DIMER Ac--Pb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.60999509e+00 -1.38875846e+00 33 66 none Cutoff separation: 1.28646000e+01 -1.82903172e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.82903172e-13 yes 1st-Deriv 6.32828061e-04 ** NO ** 2nd-Deriv -3.44195821e-04 ** NO ** 3rd-Deriv 2.13896434e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.80500,12.86460] at 1106 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcPb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcPb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcPb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcPb.dat") ==> Suspected discontinuity encountered at r=1.82499755e+00 (|T^5| = 1.95150210e+00) ==> Suspected discontinuity encountered at r=1.83499755e+00 (|T^5| = 1.75173757e+00) ==> Suspected discontinuity encountered at r=1.84499755e+00 (|T^5| = 1.57355704e+00) ==> Suspected discontinuity encountered at r=1.85499755e+00 (|T^5| = 1.40645530e+00) ==> Suspected discontinuity encountered at r=1.86499755e+00 (|T^5| = 1.27990211e+00) ==> Suspected discontinuity encountered at r=1.87499755e+00 (|T^5| = 1.11432699e+00) ==> Suspected discontinuity encountered at r=1.88499755e+00 (|T^5| = 1.05805232e+00) ----------------------------------------------------------------------------------------------------- DIMER Ac--Pd ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.53999836e+00 -1.75447483e+00 33 67 none Cutoff separation: 1.26151450e+01 -2.52423516e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.52423516e-12 yes 1st-Deriv 8.15291912e-04 ** NO ** 2nd-Deriv -4.52206747e-04 ** NO ** 3rd-Deriv 2.86575478e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.77000,12.61514] at 1085 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcPd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcPd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcPd.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcPd.dat") ==> Suspected discontinuity encountered at r=1.78999918e+00 (|T^5| = 2.89208710e+00) ==> Suspected discontinuity encountered at r=1.79999918e+00 (|T^5| = 2.53355269e+00) ==> Suspected discontinuity encountered at r=1.80999918e+00 (|T^5| = 2.34719020e+00) ==> Suspected discontinuity encountered at r=1.81999918e+00 (|T^5| = 2.01659181e+00) ==> Suspected discontinuity encountered at r=1.82999918e+00 (|T^5| = 1.87388469e+00) ==> Suspected discontinuity encountered at r=1.83999918e+00 (|T^5| = 1.64974191e+00) ==> Suspected discontinuity encountered at r=1.84999918e+00 (|T^5| = 1.48648750e+00) ==> Suspected discontinuity encountered at r=1.85999918e+00 (|T^5| = 1.33109614e+00) ==> Suspected discontinuity encountered at r=1.86999918e+00 (|T^5| = 1.20978024e+00) ==> Suspected discontinuity encountered at r=1.87999918e+00 (|T^5| = 1.07010040e+00) ----------------------------------------------------------------------------------------------------- DIMER Ac--Pm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.13999922e+00 -2.69771123e+00 34 68 none Cutoff separation: 1.47533000e+01 -5.72955398e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -5.72955398e-12 yes 1st-Deriv 1.07192934e-03 ** NO ** 2nd-Deriv -5.08385473e-04 ** NO ** 3rd-Deriv 2.75485149e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [2.07000,14.75330] at 1269 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcPm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcPm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcPm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcPm.dat") ==> Suspected discontinuity encountered at r=2.08999961e+00 (|T^5| = 1.37337477e+00) ==> Suspected discontinuity encountered at r=2.09999961e+00 (|T^5| = 1.19237978e+00) ==> Suspected discontinuity encountered at r=2.10999961e+00 (|T^5| = 1.05070560e+00) ==> Suspected discontinuity encountered at r=2.11999961e+00 (|T^5| = 1.03610009e+00) ==> Suspected discontinuity encountered at r=1.47199996e+01 (|T^5| = 1.13784420e+01) ----------------------------------------------------------------------------------------------------- DIMER Ac--Po ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.54999950e+00 -2.06517208e+00 33 66 none Cutoff separation: 1.26507850e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 9.56967036e-04 ** NO ** 2nd-Deriv -5.29295509e-04 ** NO ** 3rd-Deriv 3.34419241e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.77500,12.65079] at 1088 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcPo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcPo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcPo.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcPo.dat") ==> Suspected discontinuity encountered at r=1.79499975e+00 (|T^5| = 3.33650550e+00) ==> Suspected discontinuity encountered at r=1.80499975e+00 (|T^5| = 2.93912896e+00) ==> Suspected discontinuity encountered at r=1.81499975e+00 (|T^5| = 2.65724286e+00) ==> Suspected discontinuity encountered at r=1.82499975e+00 (|T^5| = 2.37819625e+00) ==> Suspected discontinuity encountered at r=1.83499975e+00 (|T^5| = 2.12322578e+00) ==> Suspected discontinuity encountered at r=1.84499975e+00 (|T^5| = 1.92421148e+00) ==> Suspected discontinuity encountered at r=1.85499975e+00 (|T^5| = 1.69283843e+00) ==> Suspected discontinuity encountered at r=1.86499975e+00 (|T^5| = 1.57025837e+00) ==> Suspected discontinuity encountered at r=1.87499975e+00 (|T^5| = 1.36231895e+00) ==> Suspected discontinuity encountered at r=1.88499975e+00 (|T^5| = 1.24883682e+00) ==> Suspected discontinuity encountered at r=1.89499975e+00 (|T^5| = 1.13308372e+00) ==> Suspected discontinuity encountered at r=1.90499975e+00 (|T^5| = 1.00320805e+00) ----------------------------------------------------------------------------------------------------- DIMER Ac--Pr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.17999816e+00 -1.70810524e+00 34 68 none Cutoff separation: 1.48958500e+01 -1.37134163e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.37134163e-12 yes 1st-Deriv 6.72213899e-04 ** NO ** 2nd-Deriv -3.15760897e-04 ** NO ** 3rd-Deriv 1.69467842e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [2.09000,14.89585] at 1281 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcPr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcPr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcPr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcPr.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ac--Pt ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.50999495e+00 -2.65524690e+00 33 66 none Cutoff separation: 1.25082400e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.24441046e-03 ** NO ** 2nd-Deriv -6.96132034e-04 ** NO ** 3rd-Deriv 4.44785337e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.75500,12.50824] at 1076 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcPt.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcPt.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcPt.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcPt.dat") ==> Suspected discontinuity encountered at r=1.77499747e+00 (|T^5| = 4.59384996e+00) ==> Suspected discontinuity encountered at r=1.78499747e+00 (|T^5| = 4.17545716e+00) ==> Suspected discontinuity encountered at r=1.79499747e+00 (|T^5| = 3.69402509e+00) ==> Suspected discontinuity encountered at r=1.80499747e+00 (|T^5| = 3.34008849e+00) ==> Suspected discontinuity encountered at r=1.81499747e+00 (|T^5| = 2.95302139e+00) ==> Suspected discontinuity encountered at r=1.82499747e+00 (|T^5| = 2.68994619e+00) ==> Suspected discontinuity encountered at r=1.83499747e+00 (|T^5| = 2.36902307e+00) ==> Suspected discontinuity encountered at r=1.84499747e+00 (|T^5| = 2.16098827e+00) ==> Suspected discontinuity encountered at r=1.85499747e+00 (|T^5| = 1.90263877e+00) ==> Suspected discontinuity encountered at r=1.86499747e+00 (|T^5| = 1.76234611e+00) ==> Suspected discontinuity encountered at r=1.87499747e+00 (|T^5| = 1.53227984e+00) ==> Suspected discontinuity encountered at r=1.88499747e+00 (|T^5| = 1.39497091e+00) ==> Suspected discontinuity encountered at r=1.89499747e+00 (|T^5| = 1.26987476e+00) ==> Suspected discontinuity encountered at r=1.90499747e+00 (|T^5| = 1.13513519e+00) ==> Suspected discontinuity encountered at r=1.91499747e+00 (|T^5| = 1.00246164e+00) ==> Suspected discontinuity encountered at r=1.24749975e+01 (|T^5| = 1.30325597e+01) ----------------------------------------------------------------------------------------------------- DIMER Ac--Pu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.01999680e+00 -1.02618136e+00 34 68 none Cutoff separation: 1.43256500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 4.19924572e-04 ** NO ** 2nd-Deriv -2.05105740e-04 ** NO ** 3rd-Deriv 1.14428376e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [2.01000,14.32565] at 1232 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcPu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcPu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcPu.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcPu.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ac--Ra ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.35999618e+00 -1.95943664e+00 34 68 none Cutoff separation: 1.55373000e+01 -1.92466355e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.92466355e-12 yes 1st-Deriv 7.39285800e-04 ** NO ** 2nd-Deriv -3.32930025e-04 ** NO ** 3rd-Deriv 1.71305636e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [2.18000,15.53730] at 1336 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcRa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcRa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcRa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcRa.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ac--Rb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.34999503e+00 -1.02536624e+00 34 68 none Cutoff separation: 1.55016500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.87756810e-04 ** NO ** 2nd-Deriv -1.75024862e-04 ** NO ** 3rd-Deriv 9.02576866e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [2.17500,15.50165] at 1333 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcRb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcRb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcRb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcRb.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ac--Re ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.65999516e+00 -3.15690534e+00 34 68 none Cutoff separation: 1.30428000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.41886806e-03 ** NO ** 2nd-Deriv -7.61194659e-04 ** NO ** 3rd-Deriv 4.66414749e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.83000,13.04280] at 1122 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcRe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcRe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcRe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcRe.dat") ==> Suspected discontinuity encountered at r=1.84999758e+00 (|T^5| = 3.94730742e+00) ==> Suspected discontinuity encountered at r=1.85999758e+00 (|T^5| = 3.59476668e+00) ==> Suspected discontinuity encountered at r=1.86999758e+00 (|T^5| = 3.25248274e+00) ==> Suspected discontinuity encountered at r=1.87999758e+00 (|T^5| = 2.85579140e+00) ==> Suspected discontinuity encountered at r=1.88999758e+00 (|T^5| = 2.62516164e+00) ==> Suspected discontinuity encountered at r=1.89999758e+00 (|T^5| = 2.34729736e+00) ==> Suspected discontinuity encountered at r=1.90999758e+00 (|T^5| = 2.10129095e+00) ==> Suspected discontinuity encountered at r=1.91999758e+00 (|T^5| = 1.90704306e+00) ==> Suspected discontinuity encountered at r=1.92999758e+00 (|T^5| = 1.72246314e+00) ==> Suspected discontinuity encountered at r=1.93999758e+00 (|T^5| = 1.53441728e+00) ==> Suspected discontinuity encountered at r=1.94999758e+00 (|T^5| = 1.40355513e+00) ==> Suspected discontinuity encountered at r=1.95999758e+00 (|T^5| = 1.26136778e+00) ==> Suspected discontinuity encountered at r=1.96999758e+00 (|T^5| = 1.13920803e+00) ==> Suspected discontinuity encountered at r=1.97999758e+00 (|T^5| = 1.01784990e+00) ==> Suspected discontinuity encountered at r=1.30099976e+01 (|T^5| = 2.19508757e+01) ----------------------------------------------------------------------------------------------------- DIMER Ac--Rf ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.71999637e+00 -2.60603135e+00 35 70 none Cutoff separation: 1.32566000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.15239915e-03 ** NO ** 2nd-Deriv -6.08264841e-04 ** NO ** 3rd-Deriv 3.66712321e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.86000,13.25660] at 1140 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcRf.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcRf.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcRf.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcRf.dat") ==> Suspected discontinuity encountered at r=1.87999819e+00 (|T^5| = 2.90880345e+00) ==> Suspected discontinuity encountered at r=1.88999819e+00 (|T^5| = 2.63649916e+00) ==> Suspected discontinuity encountered at r=1.89999819e+00 (|T^5| = 2.33436082e+00) ==> Suspected discontinuity encountered at r=1.90999819e+00 (|T^5| = 2.12883767e+00) ==> Suspected discontinuity encountered at r=1.91999819e+00 (|T^5| = 1.89502325e+00) ==> Suspected discontinuity encountered at r=1.92999819e+00 (|T^5| = 1.74383737e+00) ==> Suspected discontinuity encountered at r=1.93999819e+00 (|T^5| = 1.53473635e+00) ==> Suspected discontinuity encountered at r=1.94999819e+00 (|T^5| = 1.39892014e+00) ==> Suspected discontinuity encountered at r=1.95999819e+00 (|T^5| = 1.28631472e+00) ==> Suspected discontinuity encountered at r=1.96999819e+00 (|T^5| = 1.12066335e+00) ==> Suspected discontinuity encountered at r=1.97999819e+00 (|T^5| = 1.03397841e+00) ----------------------------------------------------------------------------------------------------- DIMER Ac--Rg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.35999473e+00 -2.15856556e+00 33 66 none Cutoff separation: 1.19737000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.05679688e-03 ** NO ** 2nd-Deriv -6.17563587e-04 ** NO ** 3rd-Deriv 4.12258104e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.68000,11.97370] at 1030 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcRg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcRg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcRg.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcRg.dat") ==> Suspected discontinuity encountered at r=1.69999737e+00 (|T^5| = 5.28108022e+00) ==> Suspected discontinuity encountered at r=1.70999737e+00 (|T^5| = 4.75779386e+00) ==> Suspected discontinuity encountered at r=1.71999737e+00 (|T^5| = 4.10536760e+00) ==> Suspected discontinuity encountered at r=1.72999737e+00 (|T^5| = 3.75290683e+00) ==> Suspected discontinuity encountered at r=1.73999737e+00 (|T^5| = 3.33039133e+00) ==> Suspected discontinuity encountered at r=1.74999737e+00 (|T^5| = 2.95526150e+00) ==> Suspected discontinuity encountered at r=1.75999737e+00 (|T^5| = 2.65396003e+00) ==> Suspected discontinuity encountered at r=1.76999737e+00 (|T^5| = 2.36415221e+00) ==> Suspected discontinuity encountered at r=1.77999737e+00 (|T^5| = 2.10417492e+00) ==> Suspected discontinuity encountered at r=1.78999737e+00 (|T^5| = 1.88494167e+00) ==> Suspected discontinuity encountered at r=1.79999737e+00 (|T^5| = 1.70569187e+00) ==> Suspected discontinuity encountered at r=1.80999737e+00 (|T^5| = 1.49489089e+00) ==> Suspected discontinuity encountered at r=1.81999737e+00 (|T^5| = 1.36173981e+00) ==> Suspected discontinuity encountered at r=1.82999737e+00 (|T^5| = 1.22428940e+00) ==> Suspected discontinuity encountered at r=1.83999737e+00 (|T^5| = 1.06708705e+00) ==> Suspected discontinuity encountered at r=1.84999737e+00 (|T^5| = 1.00363227e+00) ==> Suspected discontinuity encountered at r=1.19399974e+01 (|T^5| = 5.00078776e+00) ----------------------------------------------------------------------------------------------------- DIMER Ac--Rh ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.56999615e+00 -2.32415310e+00 33 66 none Cutoff separation: 1.27220500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.07093921e-03 ** NO ** 2nd-Deriv -5.89017554e-04 ** NO ** 3rd-Deriv 3.70044885e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.78500,12.72205] at 1094 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcRh.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcRh.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcRh.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcRh.dat") ==> Suspected discontinuity encountered at r=1.80499808e+00 (|T^5| = 3.55846281e+00) ==> Suspected discontinuity encountered at r=1.81499808e+00 (|T^5| = 3.18337002e+00) ==> Suspected discontinuity encountered at r=1.82499808e+00 (|T^5| = 2.87585396e+00) ==> Suspected discontinuity encountered at r=1.83499808e+00 (|T^5| = 2.55826295e+00) ==> Suspected discontinuity encountered at r=1.84499808e+00 (|T^5| = 2.28253140e+00) ==> Suspected discontinuity encountered at r=1.85499808e+00 (|T^5| = 2.10432514e+00) ==> Suspected discontinuity encountered at r=1.86499808e+00 (|T^5| = 1.81740042e+00) ==> Suspected discontinuity encountered at r=1.87499808e+00 (|T^5| = 1.69342783e+00) ==> Suspected discontinuity encountered at r=1.88499808e+00 (|T^5| = 1.47729987e+00) ==> Suspected discontinuity encountered at r=1.89499808e+00 (|T^5| = 1.37636277e+00) ==> Suspected discontinuity encountered at r=1.90499808e+00 (|T^5| = 1.18855607e+00) ==> Suspected discontinuity encountered at r=1.91499808e+00 (|T^5| = 1.11377985e+00) ----------------------------------------------------------------------------------------------------- DIMER Ac--Rn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.64999964e+00 -2.19707214e-01 34 68 none Cutoff separation: 1.30071500e+01 -3.98527430e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -3.98527430e-13 yes 1st-Deriv 9.90192336e-05 ** NO ** 2nd-Deriv -5.32664265e-05 ** NO ** 3rd-Deriv 3.27390187e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.82500,13.00715] at 1119 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcRn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcRn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcRn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcRn.dat") ==> Suspected discontinuity encountered at r=1.29749998e+01 (|T^5| = 1.39057272e+00) ----------------------------------------------------------------------------------------------------- DIMER Ac--Ru ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.60999509e+00 -2.09870637e+00 33 66 none Cutoff separation: 1.28646000e+01 -2.76405201e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.76405201e-13 yes 1st-Deriv 9.56336408e-04 ** NO ** 2nd-Deriv -5.20152337e-04 ** NO ** 3rd-Deriv 3.23242536e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.80500,12.86460] at 1106 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcRu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcRu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcRu.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcRu.dat") ==> Suspected discontinuity encountered at r=1.82499755e+00 (|T^5| = 2.94105749e+00) ==> Suspected discontinuity encountered at r=1.83499755e+00 (|T^5| = 2.65554874e+00) ==> Suspected discontinuity encountered at r=1.84499755e+00 (|T^5| = 2.37066072e+00) ==> Suspected discontinuity encountered at r=1.85499755e+00 (|T^5| = 2.13173022e+00) ==> Suspected discontinuity encountered at r=1.86499755e+00 (|T^5| = 1.92663504e+00) ==> Suspected discontinuity encountered at r=1.87499755e+00 (|T^5| = 1.69279538e+00) ==> Suspected discontinuity encountered at r=1.88499755e+00 (|T^5| = 1.59262902e+00) ==> Suspected discontinuity encountered at r=1.89499755e+00 (|T^5| = 1.33942550e+00) ==> Suspected discontinuity encountered at r=1.90499755e+00 (|T^5| = 1.30753251e+00) ==> Suspected discontinuity encountered at r=1.91499755e+00 (|T^5| = 1.08850969e+00) ==> Suspected discontinuity encountered at r=1.92499755e+00 (|T^5| = 1.03239381e+00) ----------------------------------------------------------------------------------------------------- DIMER Ac--S ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.19999899e+00 -3.13211435e+00 34 68 none Cutoff separation: 1.14035250e+01 -2.29360541e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.29360541e-12 yes 1st-Deriv 1.61011234e-03 ** NO ** 2nd-Deriv -9.87946006e-04 ** NO ** 3rd-Deriv 6.92609333e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.60000,11.40352] at 981 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcS.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcS.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcS.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcS.dat") ==> Suspected discontinuity encountered at r=1.61999949e+00 (|T^5| = 1.12140390e+01) ==> Suspected discontinuity encountered at r=1.62999949e+00 (|T^5| = 9.82607051e+00) ==> Suspected discontinuity encountered at r=1.63999949e+00 (|T^5| = 8.81318629e+00) ==> Suspected discontinuity encountered at r=1.64999949e+00 (|T^5| = 7.66775995e+00) ==> Suspected discontinuity encountered at r=1.65999949e+00 (|T^5| = 6.92434998e+00) ==> Suspected discontinuity encountered at r=1.66999949e+00 (|T^5| = 6.06879824e+00) ==> Suspected discontinuity encountered at r=1.67999949e+00 (|T^5| = 5.38871725e+00) ==> Suspected discontinuity encountered at r=1.68999949e+00 (|T^5| = 4.82689838e+00) ==> Suspected discontinuity encountered at r=1.69999949e+00 (|T^5| = 4.23978560e+00) ==> Suspected discontinuity encountered at r=1.70999949e+00 (|T^5| = 3.88284847e+00) ==> Suspected discontinuity encountered at r=1.71999949e+00 (|T^5| = 3.27913878e+00) ==> Suspected discontinuity encountered at r=1.72999949e+00 (|T^5| = 3.04499446e+00) ==> Suspected discontinuity encountered at r=1.73999949e+00 (|T^5| = 2.68667417e+00) ==> Suspected discontinuity encountered at r=1.74999949e+00 (|T^5| = 2.40910495e+00) ==> Suspected discontinuity encountered at r=1.75999949e+00 (|T^5| = 2.11061520e+00) ==> Suspected discontinuity encountered at r=1.76999949e+00 (|T^5| = 1.92737962e+00) ==> Suspected discontinuity encountered at r=1.77999949e+00 (|T^5| = 1.69747303e+00) ==> Suspected discontinuity encountered at r=1.78999949e+00 (|T^5| = 1.53114224e+00) ==> Suspected discontinuity encountered at r=1.79999949e+00 (|T^5| = 1.35747382e+00) ==> Suspected discontinuity encountered at r=1.80999949e+00 (|T^5| = 1.22575103e+00) ==> Suspected discontinuity encountered at r=1.81999949e+00 (|T^5| = 1.09111773e+00) ==> Suspected discontinuity encountered at r=1.13699995e+01 (|T^5| = 1.01602968e+01) ----------------------------------------------------------------------------------------------------- DIMER Ac--Sb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.53999836e+00 -2.63324642e+00 33 66 none Cutoff separation: 1.26151450e+01 -4.70024930e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -4.70024930e-12 yes 1st-Deriv 1.22365078e-03 ** NO ** 2nd-Deriv -6.78705543e-04 ** NO ** 3rd-Deriv 4.30113812e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.77000,12.61514] at 1085 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcSb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcSb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcSb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcSb.dat") ==> Suspected discontinuity encountered at r=1.78999918e+00 (|T^5| = 4.24692584e+00) ==> Suspected discontinuity encountered at r=1.79999918e+00 (|T^5| = 3.88830025e+00) ==> Suspected discontinuity encountered at r=1.80999918e+00 (|T^5| = 3.42846264e+00) ==> Suspected discontinuity encountered at r=1.81999918e+00 (|T^5| = 3.13714668e+00) ==> Suspected discontinuity encountered at r=1.82999918e+00 (|T^5| = 2.71289448e+00) ==> Suspected discontinuity encountered at r=1.83999918e+00 (|T^5| = 2.53991458e+00) ==> Suspected discontinuity encountered at r=1.84999918e+00 (|T^5| = 2.19411146e+00) ==> Suspected discontinuity encountered at r=1.85999918e+00 (|T^5| = 2.03082429e+00) ==> Suspected discontinuity encountered at r=1.86999918e+00 (|T^5| = 1.78231649e+00) ==> Suspected discontinuity encountered at r=1.87999918e+00 (|T^5| = 1.62917655e+00) ==> Suspected discontinuity encountered at r=1.88999918e+00 (|T^5| = 1.45060565e+00) ==> Suspected discontinuity encountered at r=1.89999918e+00 (|T^5| = 1.31543490e+00) ==> Suspected discontinuity encountered at r=1.90999918e+00 (|T^5| = 1.18185610e+00) ==> Suspected discontinuity encountered at r=1.91999918e+00 (|T^5| = 1.05306119e+00) ----------------------------------------------------------------------------------------------------- DIMER Ac--Sc ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.84999993e+00 -1.92522013e+00 35 70 none Cutoff separation: 1.37198500e+01 -1.50643495e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.50643495e-12 yes 1st-Deriv 8.22607253e-04 ** NO ** 2nd-Deriv -4.19526424e-04 ** NO ** 3rd-Deriv 2.44457968e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.92500,13.71985] at 1180 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcSc.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcSc.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcSc.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcSc.dat") ==> Suspected discontinuity encountered at r=1.94499996e+00 (|T^5| = 1.65075916e+00) ==> Suspected discontinuity encountered at r=1.95499996e+00 (|T^5| = 1.47665555e+00) ==> Suspected discontinuity encountered at r=1.96499996e+00 (|T^5| = 1.34670417e+00) ==> Suspected discontinuity encountered at r=1.97499996e+00 (|T^5| = 1.21846467e+00) ==> Suspected discontinuity encountered at r=1.98499996e+00 (|T^5| = 1.08384745e+00) ==> Suspected discontinuity encountered at r=1.99499996e+00 (|T^5| = 1.00134612e+00) ----------------------------------------------------------------------------------------------------- DIMER Ac--Se ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.34999921e+00 -2.75756666e+00 33 66 none Cutoff separation: 1.19380650e+01 -3.84699867e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -3.84699867e-12 yes 1st-Deriv 1.35409778e-03 ** NO ** 2nd-Deriv -7.93655876e-04 ** NO ** 3rd-Deriv 5.31486876e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.67500,11.93806] at 1027 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcSe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcSe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcSe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcSe.dat") ==> Suspected discontinuity encountered at r=1.69499961e+00 (|T^5| = 6.88142474e+00) ==> Suspected discontinuity encountered at r=1.70499961e+00 (|T^5| = 6.23161392e+00) ==> Suspected discontinuity encountered at r=1.71499961e+00 (|T^5| = 5.39191778e+00) ==> Suspected discontinuity encountered at r=1.72499961e+00 (|T^5| = 4.84981507e+00) ==> Suspected discontinuity encountered at r=1.73499961e+00 (|T^5| = 4.39601068e+00) ==> Suspected discontinuity encountered at r=1.74499961e+00 (|T^5| = 3.81698751e+00) ==> Suspected discontinuity encountered at r=1.75499961e+00 (|T^5| = 3.48923138e+00) ==> Suspected discontinuity encountered at r=1.76499961e+00 (|T^5| = 3.04782801e+00) ==> Suspected discontinuity encountered at r=1.77499961e+00 (|T^5| = 2.79651984e+00) ==> Suspected discontinuity encountered at r=1.78499961e+00 (|T^5| = 2.41307157e+00) ==> Suspected discontinuity encountered at r=1.79499961e+00 (|T^5| = 2.24138939e+00) ==> Suspected discontinuity encountered at r=1.80499961e+00 (|T^5| = 1.93671385e+00) ==> Suspected discontinuity encountered at r=1.81499961e+00 (|T^5| = 1.79181922e+00) ==> Suspected discontinuity encountered at r=1.82499961e+00 (|T^5| = 1.56295391e+00) ==> Suspected discontinuity encountered at r=1.83499961e+00 (|T^5| = 1.43134430e+00) ==> Suspected discontinuity encountered at r=1.84499961e+00 (|T^5| = 1.25894065e+00) ==> Suspected discontinuity encountered at r=1.85499961e+00 (|T^5| = 1.15209127e+00) ==> Suspected discontinuity encountered at r=1.86499961e+00 (|T^5| = 1.02185517e+00) ==> Suspected discontinuity encountered at r=1.19049996e+01 (|T^5| = 1.66573871e+01) ----------------------------------------------------------------------------------------------------- DIMER Ac--Sg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.57999729e+00 -3.72425648e+00 33 66 none Cutoff separation: 1.27577000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.71128491e-03 ** NO ** 2nd-Deriv -9.38583728e-04 ** NO ** 3rd-Deriv 5.87976903e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.79000,12.75770] at 1097 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcSg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcSg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcSg.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcSg.dat") ==> Suspected discontinuity encountered at r=1.80999864e+00 (|T^5| = 5.49971757e+00) ==> Suspected discontinuity encountered at r=1.81999864e+00 (|T^5| = 5.05977937e+00) ==> Suspected discontinuity encountered at r=1.82999864e+00 (|T^5| = 4.45894747e+00) ==> Suspected discontinuity encountered at r=1.83999864e+00 (|T^5| = 4.06303546e+00) ==> Suspected discontinuity encountered at r=1.84999864e+00 (|T^5| = 3.54837378e+00) ==> Suspected discontinuity encountered at r=1.85999864e+00 (|T^5| = 3.32193051e+00) ==> Suspected discontinuity encountered at r=1.86999864e+00 (|T^5| = 2.83975233e+00) ==> Suspected discontinuity encountered at r=1.87999864e+00 (|T^5| = 2.68733486e+00) ==> Suspected discontinuity encountered at r=1.88999864e+00 (|T^5| = 2.30575162e+00) ==> Suspected discontinuity encountered at r=1.89999864e+00 (|T^5| = 2.14267072e+00) ==> Suspected discontinuity encountered at r=1.90999864e+00 (|T^5| = 1.92357542e+00) ==> Suspected discontinuity encountered at r=1.91999864e+00 (|T^5| = 1.69181025e+00) ==> Suspected discontinuity encountered at r=1.92999864e+00 (|T^5| = 1.58015498e+00) ==> Suspected discontinuity encountered at r=1.93999864e+00 (|T^5| = 1.37582025e+00) ==> Suspected discontinuity encountered at r=1.94999864e+00 (|T^5| = 1.28847039e+00) ==> Suspected discontinuity encountered at r=1.95999864e+00 (|T^5| = 1.11511123e+00) ==> Suspected discontinuity encountered at r=1.96999864e+00 (|T^5| = 1.04972203e+00) ----------------------------------------------------------------------------------------------------- DIMER Ac--Si ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.26000021e+00 -2.66967156e+00 33 66 none Cutoff separation: 1.16173400e+01 -4.10020455e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -4.10020455e-12 yes 1st-Deriv 1.34713169e-03 ** NO ** 2nd-Deriv -8.11371038e-04 ** NO ** 3rd-Deriv 5.58350674e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.63000,11.61734] at 999 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcSi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcSi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcSi.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcSi.dat") ==> Suspected discontinuity encountered at r=1.65000010e+00 (|T^5| = 8.24650996e+00) ==> Suspected discontinuity encountered at r=1.66000010e+00 (|T^5| = 7.29990605e+00) ==> Suspected discontinuity encountered at r=1.67000010e+00 (|T^5| = 6.50503262e+00) ==> Suspected discontinuity encountered at r=1.68000010e+00 (|T^5| = 5.74938245e+00) ==> Suspected discontinuity encountered at r=1.69000010e+00 (|T^5| = 5.10764075e+00) ==> Suspected discontinuity encountered at r=1.70000010e+00 (|T^5| = 4.54434601e+00) ==> Suspected discontinuity encountered at r=1.71000010e+00 (|T^5| = 4.11745547e+00) ==> Suspected discontinuity encountered at r=1.72000010e+00 (|T^5| = 3.50351335e+00) ==> Suspected discontinuity encountered at r=1.73000010e+00 (|T^5| = 3.25653516e+00) ==> Suspected discontinuity encountered at r=1.74000010e+00 (|T^5| = 2.83574943e+00) ==> Suspected discontinuity encountered at r=1.75000010e+00 (|T^5| = 2.57565600e+00) ==> Suspected discontinuity encountered at r=1.76000010e+00 (|T^5| = 2.26489698e+00) ==> Suspected discontinuity encountered at r=1.77000010e+00 (|T^5| = 2.03197656e+00) ==> Suspected discontinuity encountered at r=1.78000010e+00 (|T^5| = 1.81407030e+00) ==> Suspected discontinuity encountered at r=1.79000010e+00 (|T^5| = 1.63965424e+00) ==> Suspected discontinuity encountered at r=1.80000010e+00 (|T^5| = 1.43875239e+00) ==> Suspected discontinuity encountered at r=1.81000010e+00 (|T^5| = 1.30058755e+00) ==> Suspected discontinuity encountered at r=1.82000010e+00 (|T^5| = 1.18148587e+00) ==> Suspected discontinuity encountered at r=1.83000010e+00 (|T^5| = 1.03052509e+00) ----------------------------------------------------------------------------------------------------- DIMER Ac--Sm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.12999809e+00 -1.08169013e+00 34 68 none Cutoff separation: 1.47176500e+01 -2.80626694e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.80626694e-12 yes 1st-Deriv 4.30849934e-04 ** NO ** 2nd-Deriv -2.04834784e-04 ** NO ** 3rd-Deriv 1.11265233e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [2.06500,14.71765] at 1266 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcSm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcSm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcSm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcSm.dat") ==> Suspected discontinuity encountered at r=1.46849990e+01 (|T^5| = 6.56482447e+00) ----------------------------------------------------------------------------------------------------- DIMER Ac--Sn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.53999836e+00 -2.06573735e+00 33 67 none Cutoff separation: 1.26151450e+01 -2.97206097e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.97206097e-12 yes 1st-Deriv 9.59933378e-04 ** NO ** 2nd-Deriv -5.32433039e-04 ** NO ** 3rd-Deriv 3.37417020e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.77000,12.61514] at 1085 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcSn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcSn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcSn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcSn.dat") ==> Suspected discontinuity encountered at r=1.78999918e+00 (|T^5| = 3.40243343e+00) ==> Suspected discontinuity encountered at r=1.79999918e+00 (|T^5| = 2.98639996e+00) ==> Suspected discontinuity encountered at r=1.80999918e+00 (|T^5| = 2.76122101e+00) ==> Suspected discontinuity encountered at r=1.81999918e+00 (|T^5| = 2.37516243e+00) ==> Suspected discontinuity encountered at r=1.82999918e+00 (|T^5| = 2.20526597e+00) ==> Suspected discontinuity encountered at r=1.83999918e+00 (|T^5| = 1.94492404e+00) ==> Suspected discontinuity encountered at r=1.84999918e+00 (|T^5| = 1.74754452e+00) ==> Suspected discontinuity encountered at r=1.85999918e+00 (|T^5| = 1.56800289e+00) ==> Suspected discontinuity encountered at r=1.86999918e+00 (|T^5| = 1.42623802e+00) ==> Suspected discontinuity encountered at r=1.87999918e+00 (|T^5| = 1.25722300e+00) ==> Suspected discontinuity encountered at r=1.88999918e+00 (|T^5| = 1.14930922e+00) ==> Suspected discontinuity encountered at r=1.89999918e+00 (|T^5| = 1.02341926e+00) ----------------------------------------------------------------------------------------------------- DIMER Ac--Sr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.10000029e+00 -5.48353663e-01 34 68 none Cutoff separation: 1.46107500e+01 -7.80273741e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -7.80273741e-13 yes 1st-Deriv 2.20013768e-04 ** NO ** 2nd-Deriv -1.05364303e-04 ** NO ** 3rd-Deriv 5.76521122e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [2.05000,14.61075] at 1257 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcSr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcSr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcSr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcSr.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ac--Ta ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.84999993e+00 -2.99812188e+00 35 70 none Cutoff separation: 1.37198500e+01 -2.34595329e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.34595329e-12 yes 1st-Deriv 1.28103626e-03 ** NO ** 2nd-Deriv -6.53323394e-04 ** NO ** 3rd-Deriv 3.80691417e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.92500,13.71985] at 1180 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcTa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcTa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcTa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcTa.dat") ==> Suspected discontinuity encountered at r=1.94499996e+00 (|T^5| = 2.58239291e+00) ==> Suspected discontinuity encountered at r=1.95499996e+00 (|T^5| = 2.28706779e+00) ==> Suspected discontinuity encountered at r=1.96499996e+00 (|T^5| = 2.10604328e+00) ==> Suspected discontinuity encountered at r=1.97499996e+00 (|T^5| = 1.89134061e+00) ==> Suspected discontinuity encountered at r=1.98499996e+00 (|T^5| = 1.69450581e+00) ==> Suspected discontinuity encountered at r=1.99499996e+00 (|T^5| = 1.55294923e+00) ==> Suspected discontinuity encountered at r=2.00499996e+00 (|T^5| = 1.39356165e+00) ==> Suspected discontinuity encountered at r=2.01499996e+00 (|T^5| = 1.25540537e+00) ==> Suspected discontinuity encountered at r=2.02499996e+00 (|T^5| = 1.17170551e+00) ==> Suspected discontinuity encountered at r=2.03499996e+00 (|T^5| = 1.01516310e+00) ----------------------------------------------------------------------------------------------------- DIMER Ac--Tb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.08999915e+00 -1.77294649e+00 34 68 none Cutoff separation: 1.45751000e+01 -1.15716811e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.15716811e-12 yes 1st-Deriv 7.13095161e-04 ** NO ** 2nd-Deriv -3.42335623e-04 ** NO ** 3rd-Deriv 1.87773711e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [2.04500,14.57510] at 1254 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcTb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcTb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcTb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcTb.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ac--Tc ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.61999623e+00 -2.75545706e+00 35 70 none Cutoff separation: 1.29002500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.25212818e-03 ** NO ** 2nd-Deriv -6.79176291e-04 ** NO ** 3rd-Deriv 4.20822115e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.81000,12.90025] at 1110 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcTc.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcTc.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcTc.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcTc.dat") ==> Suspected discontinuity encountered at r=1.82999811e+00 (|T^5| = 3.74871025e+00) ==> Suspected discontinuity encountered at r=1.83999811e+00 (|T^5| = 3.41899039e+00) ==> Suspected discontinuity encountered at r=1.84999811e+00 (|T^5| = 3.04534101e+00) ==> Suspected discontinuity encountered at r=1.85999811e+00 (|T^5| = 2.75222303e+00) ==> Suspected discontinuity encountered at r=1.86999811e+00 (|T^5| = 2.46576862e+00) ==> Suspected discontinuity encountered at r=1.87999811e+00 (|T^5| = 2.20887706e+00) ==> Suspected discontinuity encountered at r=1.88999811e+00 (|T^5| = 1.98446671e+00) ==> Suspected discontinuity encountered at r=1.89999811e+00 (|T^5| = 1.81265809e+00) ==> Suspected discontinuity encountered at r=1.90999811e+00 (|T^5| = 1.60878065e+00) ==> Suspected discontinuity encountered at r=1.91999811e+00 (|T^5| = 1.44151482e+00) ==> Suspected discontinuity encountered at r=1.92999811e+00 (|T^5| = 1.33435033e+00) ==> Suspected discontinuity encountered at r=1.93999811e+00 (|T^5| = 1.16654395e+00) ==> Suspected discontinuity encountered at r=1.94999811e+00 (|T^5| = 1.08230335e+00) ==> Suspected discontinuity encountered at r=1.28699981e+01 (|T^5| = 2.05471689e+00) ----------------------------------------------------------------------------------------------------- DIMER Ac--Te ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.52999722e+00 -2.43059486e+00 33 66 none Cutoff separation: 1.25795100e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.13267678e-03 ** NO ** 2nd-Deriv -6.30029076e-04 ** NO ** 3rd-Deriv 4.00327467e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.76500,12.57951] at 1082 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcTe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcTe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcTe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcTe.dat") ==> Suspected discontinuity encountered at r=1.78499861e+00 (|T^5| = 4.03797921e+00) ==> Suspected discontinuity encountered at r=1.79499861e+00 (|T^5| = 3.67175167e+00) ==> Suspected discontinuity encountered at r=1.80499861e+00 (|T^5| = 3.22754325e+00) ==> Suspected discontinuity encountered at r=1.81499861e+00 (|T^5| = 2.92917489e+00) ==> Suspected discontinuity encountered at r=1.82499861e+00 (|T^5| = 2.59484331e+00) ==> Suspected discontinuity encountered at r=1.83499861e+00 (|T^5| = 2.36887050e+00) ==> Suspected discontinuity encountered at r=1.84499861e+00 (|T^5| = 2.08948587e+00) ==> Suspected discontinuity encountered at r=1.85499861e+00 (|T^5| = 1.87918431e+00) ==> Suspected discontinuity encountered at r=1.86499861e+00 (|T^5| = 1.70473855e+00) ==> Suspected discontinuity encountered at r=1.87499861e+00 (|T^5| = 1.51689993e+00) ==> Suspected discontinuity encountered at r=1.88499861e+00 (|T^5| = 1.37807548e+00) ==> Suspected discontinuity encountered at r=1.89499861e+00 (|T^5| = 1.23215254e+00) ==> Suspected discontinuity encountered at r=1.90499861e+00 (|T^5| = 1.09089683e+00) ==> Suspected discontinuity encountered at r=1.91499861e+00 (|T^5| = 1.03013738e+00) ----------------------------------------------------------------------------------------------------- DIMER Ac--Th ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.20999596e+00 -2.27891299e+00 34 69 none Cutoff separation: 1.50027500e+01 -1.00849927e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.00849927e-12 yes 1st-Deriv 8.90461323e-04 ** NO ** 2nd-Deriv -4.15298477e-04 ** NO ** 3rd-Deriv 2.21301164e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [2.10500,15.00275] at 1290 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcTh.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcTh.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcTh.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcTh.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ac--Ti ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.74999979e+00 -1.62788548e+00 35 70 none Cutoff separation: 1.33635000e+01 -1.48934467e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.48934467e-13 yes 1st-Deriv 7.14106743e-04 ** NO ** 2nd-Deriv -3.73903099e-04 ** NO ** 3rd-Deriv 2.23683059e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.87500,13.36350] at 1149 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcTi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcTi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcTi.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcTi.dat") ==> Suspected discontinuity encountered at r=1.89499989e+00 (|T^5| = 1.69311640e+00) ==> Suspected discontinuity encountered at r=1.90499989e+00 (|T^5| = 1.54655879e+00) ==> Suspected discontinuity encountered at r=1.91499989e+00 (|T^5| = 1.38934113e+00) ==> Suspected discontinuity encountered at r=1.92499989e+00 (|T^5| = 1.23080861e+00) ==> Suspected discontinuity encountered at r=1.93499989e+00 (|T^5| = 1.13733134e+00) ==> Suspected discontinuity encountered at r=1.94499989e+00 (|T^5| = 1.00809957e+00) ----------------------------------------------------------------------------------------------------- DIMER Ac--Tl ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.59999956e+00 -1.13829233e+00 33 66 none Cutoff separation: 1.28289500e+01 -1.92060777e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.92060777e-12 yes 1st-Deriv 5.20144570e-04 ** NO ** 2nd-Deriv -2.83693317e-04 ** NO ** 3rd-Deriv 1.76787776e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.80000,12.82895] at 1103 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcTl.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcTl.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcTl.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcTl.dat") ==> Suspected discontinuity encountered at r=1.81999978e+00 (|T^5| = 1.63408610e+00) ==> Suspected discontinuity encountered at r=1.82999978e+00 (|T^5| = 1.44757932e+00) ==> Suspected discontinuity encountered at r=1.83999978e+00 (|T^5| = 1.35304144e+00) ==> Suspected discontinuity encountered at r=1.84999978e+00 (|T^5| = 1.14620489e+00) ==> Suspected discontinuity encountered at r=1.85999978e+00 (|T^5| = 1.07453529e+00) ----------------------------------------------------------------------------------------------------- DIMER Ac--Tm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.05000021e+00 -1.08169015e+00 34 68 none Cutoff separation: 1.44326000e+01 -2.31692855e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.31692855e-12 yes 1st-Deriv 4.39353891e-04 ** NO ** 2nd-Deriv -2.13003163e-04 ** NO ** 3rd-Deriv 1.17987425e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [2.02500,14.43260] at 1241 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcTm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcTm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcTm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcTm.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ac--Ts ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.79999986e+00 -1.67320286e+00 35 70 none Cutoff separation: 1.35417000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 7.24320809e-04 ** NO ** 2nd-Deriv -3.74269507e-04 ** NO ** 3rd-Deriv 2.20872625e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.90000,13.54170] at 1165 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcTs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcTs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcTs.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcTs.dat") ==> Suspected discontinuity encountered at r=1.91999993e+00 (|T^5| = 1.53736000e+00) ==> Suspected discontinuity encountered at r=1.92999993e+00 (|T^5| = 1.45574485e+00) ==> Suspected discontinuity encountered at r=1.93999993e+00 (|T^5| = 1.26836591e+00) ==> Suspected discontinuity encountered at r=1.94999993e+00 (|T^5| = 1.18217723e+00) ==> Suspected discontinuity encountered at r=1.95999993e+00 (|T^5| = 1.02891936e+00) ==> Suspected discontinuity encountered at r=1.35099999e+01 (|T^5| = 7.70567852e+00) ----------------------------------------------------------------------------------------------------- DIMER Ac--U ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.10999581e+00 -1.28693533e+00 34 68 none Cutoff separation: 1.46464000e+01 -1.07148969e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.07148969e-12 yes 1st-Deriv 5.15088811e-04 ** NO ** 2nd-Deriv -2.46074933e-04 ** NO ** 3rd-Deriv 1.34316922e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [2.05500,14.64640] at 1260 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcU.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcU.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcU.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcU.dat") ==> Suspected discontinuity encountered at r=1.46149979e+01 (|T^5| = 4.16596985e+00) ----------------------------------------------------------------------------------------------------- DIMER Ac--V ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.67999744e+00 -2.48597091e+00 34 68 none Cutoff separation: 1.31140500e+01 -2.76033623e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.76033623e-12 yes 1st-Deriv 1.11126247e-03 ** NO ** 2nd-Deriv -5.92919813e-04 ** NO ** 3rd-Deriv 3.61454278e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.84000,13.11405] at 1128 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcV.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcV.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcV.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcV.dat") ==> Suspected discontinuity encountered at r=1.85999872e+00 (|T^5| = 3.00332340e+00) ==> Suspected discontinuity encountered at r=1.86999872e+00 (|T^5| = 2.69495941e+00) ==> Suspected discontinuity encountered at r=1.87999872e+00 (|T^5| = 2.46076671e+00) ==> Suspected discontinuity encountered at r=1.88999872e+00 (|T^5| = 2.17449842e+00) ==> Suspected discontinuity encountered at r=1.89999872e+00 (|T^5| = 1.98104405e+00) ==> Suspected discontinuity encountered at r=1.90999872e+00 (|T^5| = 1.75513784e+00) ==> Suspected discontinuity encountered at r=1.91999872e+00 (|T^5| = 1.62815388e+00) ==> Suspected discontinuity encountered at r=1.92999872e+00 (|T^5| = 1.41331581e+00) ==> Suspected discontinuity encountered at r=1.93999872e+00 (|T^5| = 1.32501254e+00) ==> Suspected discontinuity encountered at r=1.94999872e+00 (|T^5| = 1.15603196e+00) ==> Suspected discontinuity encountered at r=1.95999872e+00 (|T^5| = 1.07296721e+00) ==> Suspected discontinuity encountered at r=1.30799987e+01 (|T^5| = 2.20548104e+00) ----------------------------------------------------------------------------------------------------- DIMER Ac--W ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.76999644e+00 -3.92571097e+00 35 70 none Cutoff separation: 1.34347500e+01 -1.56970921e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.56970921e-12 yes 1st-Deriv 1.71297173e-03 ** NO ** 2nd-Deriv -8.92147688e-04 ** NO ** 3rd-Deriv 5.30886163e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.88500,13.43475] at 1155 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcW.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcW.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcW.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcW.dat") ==> Suspected discontinuity encountered at r=1.90499822e+00 (|T^5| = 3.96246977e+00) ==> Suspected discontinuity encountered at r=1.91499822e+00 (|T^5| = 3.49467569e+00) ==> Suspected discontinuity encountered at r=1.92499822e+00 (|T^5| = 3.28370626e+00) ==> Suspected discontinuity encountered at r=1.93499822e+00 (|T^5| = 2.81555032e+00) ==> Suspected discontinuity encountered at r=1.94499822e+00 (|T^5| = 2.66471545e+00) ==> Suspected discontinuity encountered at r=1.95499822e+00 (|T^5| = 2.31367064e+00) ==> Suspected discontinuity encountered at r=1.96499822e+00 (|T^5| = 2.15305510e+00) ==> Suspected discontinuity encountered at r=1.97499822e+00 (|T^5| = 1.90673889e+00) ==> Suspected discontinuity encountered at r=1.98499822e+00 (|T^5| = 1.73463568e+00) ==> Suspected discontinuity encountered at r=1.99499822e+00 (|T^5| = 1.60222405e+00) ==> Suspected discontinuity encountered at r=2.00499822e+00 (|T^5| = 1.38461707e+00) ==> Suspected discontinuity encountered at r=2.01499822e+00 (|T^5| = 1.28352258e+00) ==> Suspected discontinuity encountered at r=2.02499822e+00 (|T^5| = 1.20882206e+00) ==> Suspected discontinuity encountered at r=2.03499822e+00 (|T^5| = 1.01400544e+00) ==> Suspected discontinuity encountered at r=2.04499822e+00 (|T^5| = 1.01049571e+00) ----------------------------------------------------------------------------------------------------- DIMER Ac--Xe ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.54999950e+00 -2.31591738e-01 33 66 none Cutoff separation: 1.26507850e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.07315831e-04 ** NO ** 2nd-Deriv -5.93560546e-05 ** NO ** 3rd-Deriv 3.75023147e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.77500,12.65079] at 1088 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcXe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcXe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcXe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcXe.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ac--Y ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.05000021e+00 -2.48924727e+00 34 68 none Cutoff separation: 1.44326000e+01 -5.33184781e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -5.33184781e-12 yes 1st-Deriv 1.01106632e-03 ** NO ** 2nd-Deriv -4.90175070e-04 ** NO ** 3rd-Deriv 2.71519414e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [2.02500,14.43260] at 1241 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcY.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcY.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcY.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcY.dat") ==> Suspected discontinuity encountered at r=2.04500011e+00 (|T^5| = 1.43212728e+00) ==> Suspected discontinuity encountered at r=2.05500011e+00 (|T^5| = 1.33570195e+00) ==> Suspected discontinuity encountered at r=2.06500011e+00 (|T^5| = 1.15717506e+00) ==> Suspected discontinuity encountered at r=2.07500011e+00 (|T^5| = 1.06857807e+00) ----------------------------------------------------------------------------------------------------- DIMER Ac--Yb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.01999681e+00 -5.41090980e-01 34 68 none Cutoff separation: 1.43256500e+01 -5.26618679e-15 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -5.26618679e-15 yes 1st-Deriv 2.21420354e-04 ** NO ** 2nd-Deriv -1.08148214e-04 ** NO ** 3rd-Deriv 6.03530544e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [2.01000,14.32565] at 1232 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcYb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcYb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcYb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcYb.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ac--Zn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.36999587e+00 -6.55797434e-01 33 66 none Cutoff separation: 1.20093350e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.20115252e-04 ** NO ** 2nd-Deriv -1.86518037e-04 ** NO ** 3rd-Deriv 1.24116887e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.68500,12.00934] at 1033 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcZn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcZn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcZn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcZn.dat") ==> Suspected discontinuity encountered at r=1.70499793e+00 (|T^5| = 1.59502883e+00) ==> Suspected discontinuity encountered at r=1.71499793e+00 (|T^5| = 1.37742167e+00) ==> Suspected discontinuity encountered at r=1.72499793e+00 (|T^5| = 1.23889723e+00) ==> Suspected discontinuity encountered at r=1.73499793e+00 (|T^5| = 1.11212212e+00) ----------------------------------------------------------------------------------------------------- DIMER Ac--Zr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.90000000e+00 -2.61773780e+00 35 70 none Cutoff separation: 1.38980500e+01 -2.67686871e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.67686871e-12 yes 1st-Deriv 1.10415502e-03 ** NO ** 2nd-Deriv -5.55894440e-04 ** NO ** 3rd-Deriv 3.19766308e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.95000,13.89805] at 1195 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AcZr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AcZr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AcZr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AcZr.dat") ==> Suspected discontinuity encountered at r=1.97000000e+00 (|T^5| = 2.07376937e+00) ==> Suspected discontinuity encountered at r=1.98000000e+00 (|T^5| = 1.82064947e+00) ==> Suspected discontinuity encountered at r=1.99000000e+00 (|T^5| = 1.65020067e+00) ==> Suspected discontinuity encountered at r=2.00000000e+00 (|T^5| = 1.49707529e+00) ==> Suspected discontinuity encountered at r=2.01000000e+00 (|T^5| = 1.35599499e+00) ==> Suspected discontinuity encountered at r=2.02000000e+00 (|T^5| = 1.22333544e+00) ==> Suspected discontinuity encountered at r=2.03000000e+00 (|T^5| = 1.13057779e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--Al ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.65999933e+00 -2.10873459e+00 32 64 none Cutoff separation: 9.47915000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.30412294e-03 ** NO ** 2nd-Deriv -9.62678488e-04 ** NO ** 3rd-Deriv 8.11633211e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.33000,9.47915] at 815 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgAl.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgAl.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgAl.dat") ==> Suspected discontinuity encountered at r=1.34999967e+00 (|T^5| = 2.21168314e+00) ==> Suspected discontinuity encountered at r=1.35999967e+00 (|T^5| = 1.92308228e+00) ==> Suspected discontinuity encountered at r=1.36999967e+00 (|T^5| = 1.67387285e+00) ==> Suspected discontinuity encountered at r=1.37999967e+00 (|T^5| = 1.45843690e+00) ==> Suspected discontinuity encountered at r=1.38999967e+00 (|T^5| = 1.27195456e+00) ==> Suspected discontinuity encountered at r=1.39999967e+00 (|T^5| = 1.11044756e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgAl.dat") ==> Suspected discontinuity encountered at r=1.34999967e+00 (|T^5| = 3.10083625e+01) ==> Suspected discontinuity encountered at r=1.35999967e+00 (|T^5| = 2.68053681e+01) ==> Suspected discontinuity encountered at r=1.36999967e+00 (|T^5| = 2.31367657e+01) ==> Suspected discontinuity encountered at r=1.37999967e+00 (|T^5| = 2.00327255e+01) ==> Suspected discontinuity encountered at r=1.38999967e+00 (|T^5| = 1.73339861e+01) ==> Suspected discontinuity encountered at r=1.39999967e+00 (|T^5| = 1.50222890e+01) ==> Suspected discontinuity encountered at r=1.40999967e+00 (|T^5| = 1.30519692e+01) ==> Suspected discontinuity encountered at r=1.41999967e+00 (|T^5| = 1.13051397e+01) ==> Suspected discontinuity encountered at r=1.42999967e+00 (|T^5| = 9.87607450e+00) ==> Suspected discontinuity encountered at r=1.43999967e+00 (|T^5| = 8.54173908e+00) ==> Suspected discontinuity encountered at r=1.44999967e+00 (|T^5| = 7.47129904e+00) ==> Suspected discontinuity encountered at r=1.45999967e+00 (|T^5| = 6.52040227e+00) ==> Suspected discontinuity encountered at r=1.46999967e+00 (|T^5| = 5.66459958e+00) ==> Suspected discontinuity encountered at r=1.47999967e+00 (|T^5| = 4.96466178e+00) ==> Suspected discontinuity encountered at r=1.48999967e+00 (|T^5| = 4.34138605e+00) ==> Suspected discontinuity encountered at r=1.49999967e+00 (|T^5| = 3.79344588e+00) ==> Suspected discontinuity encountered at r=1.50999967e+00 (|T^5| = 3.32341793e+00) ==> Suspected discontinuity encountered at r=1.51999967e+00 (|T^5| = 2.91607363e+00) ==> Suspected discontinuity encountered at r=1.52999967e+00 (|T^5| = 2.55483597e+00) ==> Suspected discontinuity encountered at r=1.53999967e+00 (|T^5| = 2.24955818e+00) ==> Suspected discontinuity encountered at r=1.54999967e+00 (|T^5| = 1.96680808e+00) ==> Suspected discontinuity encountered at r=1.55999967e+00 (|T^5| = 1.74301430e+00) ==> Suspected discontinuity encountered at r=1.56999967e+00 (|T^5| = 1.52271772e+00) ==> Suspected discontinuity encountered at r=1.57999967e+00 (|T^5| = 1.34818892e+00) ==> Suspected discontinuity encountered at r=1.58999967e+00 (|T^5| = 1.18583557e+00) ==> Suspected discontinuity encountered at r=1.59999967e+00 (|T^5| = 1.04961179e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--Am ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.25000467e+00 -7.98178864e-01 33 66 none Cutoff separation: 1.15816500e+01 -9.21701409e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -9.21701409e-13 yes 1st-Deriv 4.04021472e-04 ** NO ** 2nd-Deriv -2.44090093e-04 ** NO ** 3rd-Deriv 1.68489930e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.62500,11.58165] at 996 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgAm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgAm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgAm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgAm.dat") ==> Suspected discontinuity encountered at r=1.64500234e+00 (|T^5| = 2.52624542e+00) ==> Suspected discontinuity encountered at r=1.65500234e+00 (|T^5| = 2.23816336e+00) ==> Suspected discontinuity encountered at r=1.66500234e+00 (|T^5| = 1.98098366e+00) ==> Suspected discontinuity encountered at r=1.67500234e+00 (|T^5| = 1.76732703e+00) ==> Suspected discontinuity encountered at r=1.68500234e+00 (|T^5| = 1.55715256e+00) ==> Suspected discontinuity encountered at r=1.69500234e+00 (|T^5| = 1.38799571e+00) ==> Suspected discontinuity encountered at r=1.70500234e+00 (|T^5| = 1.25213659e+00) ==> Suspected discontinuity encountered at r=1.71500234e+00 (|T^5| = 1.08951486e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--Ar ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.51000473e+00 -1.42616778e-01 32 64 none Cutoff separation: 8.94461000e+00 -2.61906111e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -2.61906111e-13 yes 1st-Deriv 9.34719620e-05 ** NO ** 2nd-Deriv -7.31199851e-05 ** NO ** 3rd-Deriv 6.53535145e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.25500,8.94461] at 769 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgAr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgAr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgAr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgAr.dat") ==> Suspected discontinuity encountered at r=1.27500237e+00 (|T^5| = 3.26629464e+00) ==> Suspected discontinuity encountered at r=1.28500237e+00 (|T^5| = 2.79739513e+00) ==> Suspected discontinuity encountered at r=1.29500237e+00 (|T^5| = 2.39713891e+00) ==> Suspected discontinuity encountered at r=1.30500237e+00 (|T^5| = 2.05493377e+00) ==> Suspected discontinuity encountered at r=1.31500237e+00 (|T^5| = 1.76597250e+00) ==> Suspected discontinuity encountered at r=1.32500237e+00 (|T^5| = 1.51768658e+00) ==> Suspected discontinuity encountered at r=1.33500237e+00 (|T^5| = 1.30757413e+00) ==> Suspected discontinuity encountered at r=1.34500237e+00 (|T^5| = 1.12420894e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--As ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.64000267e+00 -2.55345536e+00 32 64 none Cutoff separation: 9.40788000e+00 -5.41333645e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -5.41333645e-12 yes 1st-Deriv 1.59112920e-03 ** NO ** 2nd-Deriv -1.18339526e-03 ** NO ** 3rd-Deriv 1.00561628e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.32000,9.40788] at 809 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgAs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgAs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgAs.dat") ==> Suspected discontinuity encountered at r=1.34000134e+00 (|T^5| = 2.81603540e+00) ==> Suspected discontinuity encountered at r=1.35000134e+00 (|T^5| = 2.44607691e+00) ==> Suspected discontinuity encountered at r=1.36000134e+00 (|T^5| = 2.12693491e+00) ==> Suspected discontinuity encountered at r=1.37000134e+00 (|T^5| = 1.85127404e+00) ==> Suspected discontinuity encountered at r=1.38000134e+00 (|T^5| = 1.61302311e+00) ==> Suspected discontinuity encountered at r=1.39000134e+00 (|T^5| = 1.40675760e+00) ==> Suspected discontinuity encountered at r=1.40000134e+00 (|T^5| = 1.22813587e+00) ==> Suspected discontinuity encountered at r=1.41000134e+00 (|T^5| = 1.07316419e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgAs.dat") ==> Suspected discontinuity encountered at r=1.34000134e+00 (|T^5| = 3.98010513e+01) ==> Suspected discontinuity encountered at r=1.35000134e+00 (|T^5| = 3.43213421e+01) ==> Suspected discontinuity encountered at r=1.36000134e+00 (|T^5| = 2.96327083e+01) ==> Suspected discontinuity encountered at r=1.37000134e+00 (|T^5| = 2.56046712e+01) ==> Suspected discontinuity encountered at r=1.38000134e+00 (|T^5| = 2.21326476e+01) ==> Suspected discontinuity encountered at r=1.39000134e+00 (|T^5| = 1.91992903e+01) ==> Suspected discontinuity encountered at r=1.40000134e+00 (|T^5| = 1.65892161e+01) ==> Suspected discontinuity encountered at r=1.41000134e+00 (|T^5| = 1.44528972e+01) ==> Suspected discontinuity encountered at r=1.42000134e+00 (|T^5| = 1.25047125e+01) ==> Suspected discontinuity encountered at r=1.43000134e+00 (|T^5| = 1.09019645e+01) ==> Suspected discontinuity encountered at r=1.44000134e+00 (|T^5| = 9.46655948e+00) ==> Suspected discontinuity encountered at r=1.45000134e+00 (|T^5| = 8.26416019e+00) ==> Suspected discontinuity encountered at r=1.46000134e+00 (|T^5| = 7.19529297e+00) ==> Suspected discontinuity encountered at r=1.47000134e+00 (|T^5| = 6.27919476e+00) ==> Suspected discontinuity encountered at r=1.48000134e+00 (|T^5| = 5.48700900e+00) ==> Suspected discontinuity encountered at r=1.49000134e+00 (|T^5| = 4.79852385e+00) ==> Suspected discontinuity encountered at r=1.50000134e+00 (|T^5| = 4.19964757e+00) ==> Suspected discontinuity encountered at r=1.51000134e+00 (|T^5| = 3.67291267e+00) ==> Suspected discontinuity encountered at r=1.52000134e+00 (|T^5| = 3.22519095e+00) ==> Suspected discontinuity encountered at r=1.53000134e+00 (|T^5| = 2.82989141e+00) ==> Suspected discontinuity encountered at r=1.54000134e+00 (|T^5| = 2.47974442e+00) ==> Suspected discontinuity encountered at r=1.55000134e+00 (|T^5| = 2.18255275e+00) ==> Suspected discontinuity encountered at r=1.56000134e+00 (|T^5| = 1.92498563e+00) ==> Suspected discontinuity encountered at r=1.57000134e+00 (|T^5| = 1.68333634e+00) ==> Suspected discontinuity encountered at r=1.58000134e+00 (|T^5| = 1.49203335e+00) ==> Suspected discontinuity encountered at r=1.59000134e+00 (|T^5| = 1.31233219e+00) ==> Suspected discontinuity encountered at r=1.60000134e+00 (|T^5| = 1.15826850e+00) ==> Suspected discontinuity encountered at r=1.61000134e+00 (|T^5| = 1.02286987e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--At ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.95000424e+00 -1.51035951e+00 34 68 none Cutoff separation: 1.05126000e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 8.42244593e-04 ** NO ** 2nd-Deriv -5.60601880e-04 ** NO ** 3rd-Deriv 4.26036628e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.47500,10.51260] at 904 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgAt.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgAt.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgAt.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgAt.dat") ==> Suspected discontinuity encountered at r=1.49500212e+00 (|T^5| = 1.00548852e+01) ==> Suspected discontinuity encountered at r=1.50500212e+00 (|T^5| = 8.79876265e+00) ==> Suspected discontinuity encountered at r=1.51500212e+00 (|T^5| = 7.72924548e+00) ==> Suspected discontinuity encountered at r=1.52500212e+00 (|T^5| = 6.77973187e+00) ==> Suspected discontinuity encountered at r=1.53500212e+00 (|T^5| = 5.93145209e+00) ==> Suspected discontinuity encountered at r=1.54500212e+00 (|T^5| = 5.22913426e+00) ==> Suspected discontinuity encountered at r=1.55500212e+00 (|T^5| = 4.58261207e+00) ==> Suspected discontinuity encountered at r=1.56500212e+00 (|T^5| = 4.05132872e+00) ==> Suspected discontinuity encountered at r=1.57500212e+00 (|T^5| = 3.54908232e+00) ==> Suspected discontinuity encountered at r=1.58500212e+00 (|T^5| = 3.13921921e+00) ==> Suspected discontinuity encountered at r=1.59500212e+00 (|T^5| = 2.76335436e+00) ==> Suspected discontinuity encountered at r=1.60500212e+00 (|T^5| = 2.45110876e+00) ==> Suspected discontinuity encountered at r=1.61500212e+00 (|T^5| = 2.14216723e+00) ==> Suspected discontinuity encountered at r=1.62500212e+00 (|T^5| = 1.92214531e+00) ==> Suspected discontinuity encountered at r=1.63500212e+00 (|T^5| = 1.67734576e+00) ==> Suspected discontinuity encountered at r=1.64500212e+00 (|T^5| = 1.49878258e+00) ==> Suspected discontinuity encountered at r=1.65500212e+00 (|T^5| = 1.32529520e+00) ==> Suspected discontinuity encountered at r=1.66500212e+00 (|T^5| = 1.16887229e+00) ==> Suspected discontinuity encountered at r=1.67500212e+00 (|T^5| = 1.04650663e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--Au ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.80999956e+00 -1.94848461e+00 34 68 none Cutoff separation: 1.00136900e+01 -2.77328551e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -2.77328551e-12 yes 1st-Deriv 1.14069318e-03 ** NO ** 2nd-Deriv -7.97059698e-04 ** NO ** 3rd-Deriv 6.36342515e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.40500,10.01369] at 861 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgAu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgAu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgAu.dat") ==> Suspected discontinuity encountered at r=1.42499978e+00 (|T^5| = 1.41760605e+00) ==> Suspected discontinuity encountered at r=1.43499978e+00 (|T^5| = 1.24173069e+00) ==> Suspected discontinuity encountered at r=1.44499978e+00 (|T^5| = 1.08859331e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgAu.dat") ==> Suspected discontinuity encountered at r=1.42499978e+00 (|T^5| = 1.88586924e+01) ==> Suspected discontinuity encountered at r=1.43499978e+00 (|T^5| = 1.63840145e+01) ==> Suspected discontinuity encountered at r=1.44499978e+00 (|T^5| = 1.42826121e+01) ==> Suspected discontinuity encountered at r=1.45499978e+00 (|T^5| = 1.24323376e+01) ==> Suspected discontinuity encountered at r=1.46499978e+00 (|T^5| = 1.08648623e+01) ==> Suspected discontinuity encountered at r=1.47499978e+00 (|T^5| = 9.45674326e+00) ==> Suspected discontinuity encountered at r=1.48499978e+00 (|T^5| = 8.29628496e+00) ==> Suspected discontinuity encountered at r=1.49499978e+00 (|T^5| = 7.24070109e+00) ==> Suspected discontinuity encountered at r=1.50499978e+00 (|T^5| = 6.33229811e+00) ==> Suspected discontinuity encountered at r=1.51499978e+00 (|T^5| = 5.56322581e+00) ==> Suspected discontinuity encountered at r=1.52499978e+00 (|T^5| = 4.87484821e+00) ==> Suspected discontinuity encountered at r=1.53499978e+00 (|T^5| = 4.27301019e+00) ==> Suspected discontinuity encountered at r=1.54499978e+00 (|T^5| = 3.75847964e+00) ==> Suspected discontinuity encountered at r=1.55499978e+00 (|T^5| = 3.30844033e+00) ==> Suspected discontinuity encountered at r=1.56499978e+00 (|T^5| = 2.90020901e+00) ==> Suspected discontinuity encountered at r=1.57499978e+00 (|T^5| = 2.56870913e+00) ==> Suspected discontinuity encountered at r=1.58499978e+00 (|T^5| = 2.24644840e+00) ==> Suspected discontinuity encountered at r=1.59499978e+00 (|T^5| = 1.99983664e+00) ==> Suspected discontinuity encountered at r=1.60499978e+00 (|T^5| = 1.75418592e+00) ==> Suspected discontinuity encountered at r=1.61499978e+00 (|T^5| = 1.55038251e+00) ==> Suspected discontinuity encountered at r=1.62499978e+00 (|T^5| = 1.37389637e+00) ==> Suspected discontinuity encountered at r=1.63499978e+00 (|T^5| = 1.21528366e+00) ==> Suspected discontinuity encountered at r=1.64499978e+00 (|T^5| = 1.07495263e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--B ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.30000331e+00 -2.21027915e+00 32 64 none Cutoff separation: 8.19625500e+00 -3.28192898e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -3.28192898e-12 yes 1st-Deriv 1.58089498e-03 ** NO ** 2nd-Deriv -1.34959576e-03 ** NO ** 3rd-Deriv 1.31638371e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.15000,8.19625] at 705 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgB.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgB.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgB.dat") ==> Suspected discontinuity encountered at r=1.17000165e+00 (|T^5| = 6.08183442e+00) ==> Suspected discontinuity encountered at r=1.18000165e+00 (|T^5| = 5.17657615e+00) ==> Suspected discontinuity encountered at r=1.19000165e+00 (|T^5| = 4.41203580e+00) ==> Suspected discontinuity encountered at r=1.20000165e+00 (|T^5| = 3.76541251e+00) ==> Suspected discontinuity encountered at r=1.21000165e+00 (|T^5| = 3.21780529e+00) ==> Suspected discontinuity encountered at r=1.22000165e+00 (|T^5| = 2.75330922e+00) ==> Suspected discontinuity encountered at r=1.23000165e+00 (|T^5| = 2.35892882e+00) ==> Suspected discontinuity encountered at r=1.24000165e+00 (|T^5| = 2.02348080e+00) ==> Suspected discontinuity encountered at r=1.25000165e+00 (|T^5| = 1.73792751e+00) ==> Suspected discontinuity encountered at r=1.26000165e+00 (|T^5| = 1.49442273e+00) ==> Suspected discontinuity encountered at r=1.27000165e+00 (|T^5| = 1.28660349e+00) ==> Suspected discontinuity encountered at r=1.28000165e+00 (|T^5| = 1.10893711e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgB.dat") ==> Suspected discontinuity encountered at r=1.17000165e+00 (|T^5| = 9.84306016e+01) ==> Suspected discontinuity encountered at r=1.18000165e+00 (|T^5| = 8.30826334e+01) ==> Suspected discontinuity encountered at r=1.19000165e+00 (|T^5| = 7.02124238e+01) ==> Suspected discontinuity encountered at r=1.20000165e+00 (|T^5| = 5.94254599e+01) ==> Suspected discontinuity encountered at r=1.21000165e+00 (|T^5| = 5.03670762e+01) ==> Suspected discontinuity encountered at r=1.22000165e+00 (|T^5| = 4.27389513e+01) ==> Suspected discontinuity encountered at r=1.23000165e+00 (|T^5| = 3.63429264e+01) ==> Suspected discontinuity encountered at r=1.24000165e+00 (|T^5| = 3.08843229e+01) ==> Suspected discontinuity encountered at r=1.25000165e+00 (|T^5| = 2.63623359e+01) ==> Suspected discontinuity encountered at r=1.26000165e+00 (|T^5| = 2.24474929e+01) ==> Suspected discontinuity encountered at r=1.27000165e+00 (|T^5| = 1.92074504e+01) ==> Suspected discontinuity encountered at r=1.28000165e+00 (|T^5| = 1.64047826e+01) ==> Suspected discontinuity encountered at r=1.29000165e+00 (|T^5| = 1.40553564e+01) ==> Suspected discontinuity encountered at r=1.30000165e+00 (|T^5| = 1.20486017e+01) ==> Suspected discontinuity encountered at r=1.31000165e+00 (|T^5| = 1.03438357e+01) ==> Suspected discontinuity encountered at r=1.32000165e+00 (|T^5| = 8.88573705e+00) ==> Suspected discontinuity encountered at r=1.33000165e+00 (|T^5| = 7.63972681e+00) ==> Suspected discontinuity encountered at r=1.34000165e+00 (|T^5| = 6.59096620e+00) ==> Suspected discontinuity encountered at r=1.35000165e+00 (|T^5| = 5.67170847e+00) ==> Suspected discontinuity encountered at r=1.36000165e+00 (|T^5| = 4.90000980e+00) ==> Suspected discontinuity encountered at r=1.37000165e+00 (|T^5| = 4.23511804e+00) ==> Suspected discontinuity encountered at r=1.38000165e+00 (|T^5| = 3.65954836e+00) ==> Suspected discontinuity encountered at r=1.39000165e+00 (|T^5| = 3.17241199e+00) ==> Suspected discontinuity encountered at r=1.40000165e+00 (|T^5| = 2.74778637e+00) ==> Suspected discontinuity encountered at r=1.41000165e+00 (|T^5| = 2.38297518e+00) ==> Suspected discontinuity encountered at r=1.42000165e+00 (|T^5| = 2.07313854e+00) ==> Suspected discontinuity encountered at r=1.43000165e+00 (|T^5| = 1.79766300e+00) ==> Suspected discontinuity encountered at r=1.44000165e+00 (|T^5| = 1.56927856e+00) ==> Suspected discontinuity encountered at r=1.45000165e+00 (|T^5| = 1.36264322e+00) ==> Suspected discontinuity encountered at r=1.46000165e+00 (|T^5| = 1.19051846e+00) ==> Suspected discontinuity encountered at r=1.47000165e+00 (|T^5| = 1.03822737e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--Ba ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.59999957e+00 -1.76873581e+00 33 66 none Cutoff separation: 1.28289500e+01 -2.74346800e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.74346800e-12 yes 1st-Deriv 8.08226763e-04 ** NO ** 2nd-Deriv -4.40816928e-04 ** NO ** 3rd-Deriv 2.74701728e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.80000,12.82895] at 1103 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgBa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgBa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgBa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgBa.dat") ==> Suspected discontinuity encountered at r=1.81999979e+00 (|T^5| = 2.54631692e+00) ==> Suspected discontinuity encountered at r=1.82999979e+00 (|T^5| = 2.28597331e+00) ==> Suspected discontinuity encountered at r=1.83999979e+00 (|T^5| = 2.02643192e+00) ==> Suspected discontinuity encountered at r=1.84999979e+00 (|T^5| = 1.85117287e+00) ==> Suspected discontinuity encountered at r=1.85999979e+00 (|T^5| = 1.63821417e+00) ==> Suspected discontinuity encountered at r=1.86999979e+00 (|T^5| = 1.48488419e+00) ==> Suspected discontinuity encountered at r=1.87999979e+00 (|T^5| = 1.32423747e+00) ==> Suspected discontinuity encountered at r=1.88999979e+00 (|T^5| = 1.20140156e+00) ==> Suspected discontinuity encountered at r=1.89999979e+00 (|T^5| = 1.08009078e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--Be ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.41000459e+00 -9.71273381e-01 33 66 none Cutoff separation: 8.58825000e+00 -1.95608980e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.95608980e-12 yes 1st-Deriv 6.62993575e-04 ** NO ** 2nd-Deriv -5.40157968e-04 ** NO ** 3rd-Deriv 5.02817449e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.20500,8.58825] at 739 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgBe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgBe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgBe.dat") ==> Suspected discontinuity encountered at r=1.22500230e+00 (|T^5| = 1.96201624e+00) ==> Suspected discontinuity encountered at r=1.23500230e+00 (|T^5| = 1.68202966e+00) ==> Suspected discontinuity encountered at r=1.24500230e+00 (|T^5| = 1.44376478e+00) ==> Suspected discontinuity encountered at r=1.25500230e+00 (|T^5| = 1.24078133e+00) ==> Suspected discontinuity encountered at r=1.26500230e+00 (|T^5| = 1.06759414e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgBe.dat") ==> Suspected discontinuity encountered at r=1.22500230e+00 (|T^5| = 3.03349614e+01) ==> Suspected discontinuity encountered at r=1.23500230e+00 (|T^5| = 2.58034265e+01) ==> Suspected discontinuity encountered at r=1.24500230e+00 (|T^5| = 2.19494723e+01) ==> Suspected discontinuity encountered at r=1.25500230e+00 (|T^5| = 1.87418113e+01) ==> Suspected discontinuity encountered at r=1.26500230e+00 (|T^5| = 1.59738472e+01) ==> Suspected discontinuity encountered at r=1.27500230e+00 (|T^5| = 1.36731911e+01) ==> Suspected discontinuity encountered at r=1.28500230e+00 (|T^5| = 1.16852789e+01) ==> Suspected discontinuity encountered at r=1.29500230e+00 (|T^5| = 1.00205064e+01) ==> Suspected discontinuity encountered at r=1.30500230e+00 (|T^5| = 8.59780649e+00) ==> Suspected discontinuity encountered at r=1.31500230e+00 (|T^5| = 7.37198150e+00) ==> Suspected discontinuity encountered at r=1.32500230e+00 (|T^5| = 6.35374855e+00) ==> Suspected discontinuity encountered at r=1.33500230e+00 (|T^5| = 5.45879256e+00) ==> Suspected discontinuity encountered at r=1.34500230e+00 (|T^5| = 4.70314702e+00) ==> Suspected discontinuity encountered at r=1.35500230e+00 (|T^5| = 4.06820700e+00) ==> Suspected discontinuity encountered at r=1.36500230e+00 (|T^5| = 3.49942182e+00) ==> Suspected discontinuity encountered at r=1.37500230e+00 (|T^5| = 3.03571693e+00) ==> Suspected discontinuity encountered at r=1.38500230e+00 (|T^5| = 2.62197902e+00) ==> Suspected discontinuity encountered at r=1.39500230e+00 (|T^5| = 2.27312844e+00) ==> Suspected discontinuity encountered at r=1.40500230e+00 (|T^5| = 1.97147420e+00) ==> Suspected discontinuity encountered at r=1.41500230e+00 (|T^5| = 1.71069756e+00) ==> Suspected discontinuity encountered at r=1.42500230e+00 (|T^5| = 1.48691245e+00) ==> Suspected discontinuity encountered at r=1.43500230e+00 (|T^5| = 1.29349136e+00) ==> Suspected discontinuity encountered at r=1.44500230e+00 (|T^5| = 1.12532697e+00) ==> Suspected discontinuity encountered at r=8.55500230e+00 (|T^5| = 4.23938212e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--Bh ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.85999962e+00 -2.56469543e+00 34 68 none Cutoff separation: 1.01918500e+01 -7.34142348e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -7.34142348e-13 yes 1st-Deriv 1.47521002e-03 ** NO ** 2nd-Deriv -1.01278433e-03 ** NO ** 3rd-Deriv 7.94434689e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.43000,10.19185] at 877 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgBh.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgBh.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgBh.dat") ==> Suspected discontinuity encountered at r=1.44999981e+00 (|T^5| = 1.65864003e+00) ==> Suspected discontinuity encountered at r=1.45999981e+00 (|T^5| = 1.45606979e+00) ==> Suspected discontinuity encountered at r=1.46999981e+00 (|T^5| = 1.27945956e+00) ==> Suspected discontinuity encountered at r=1.47999981e+00 (|T^5| = 1.12517804e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgBh.dat") ==> Suspected discontinuity encountered at r=1.44999981e+00 (|T^5| = 2.17001093e+01) ==> Suspected discontinuity encountered at r=1.45999981e+00 (|T^5| = 1.88973744e+01) ==> Suspected discontinuity encountered at r=1.46999981e+00 (|T^5| = 1.64855259e+01) ==> Suspected discontinuity encountered at r=1.47999981e+00 (|T^5| = 1.44095384e+01) ==> Suspected discontinuity encountered at r=1.48999981e+00 (|T^5| = 1.25800481e+01) ==> Suspected discontinuity encountered at r=1.49999981e+00 (|T^5| = 1.10571691e+01) ==> Suspected discontinuity encountered at r=1.50999981e+00 (|T^5| = 9.61916658e+00) ==> Suspected discontinuity encountered at r=1.51999981e+00 (|T^5| = 8.48728032e+00) ==> Suspected discontinuity encountered at r=1.52999981e+00 (|T^5| = 7.41269546e+00) ==> Suspected discontinuity encountered at r=1.53999981e+00 (|T^5| = 6.52705205e+00) ==> Suspected discontinuity encountered at r=1.54999981e+00 (|T^5| = 5.73213699e+00) ==> Suspected discontinuity encountered at r=1.55999981e+00 (|T^5| = 5.03339037e+00) ==> Suspected discontinuity encountered at r=1.56999981e+00 (|T^5| = 4.44610552e+00) ==> Suspected discontinuity encountered at r=1.57999981e+00 (|T^5| = 3.90722177e+00) ==> Suspected discontinuity encountered at r=1.58999981e+00 (|T^5| = 3.44477687e+00) ==> Suspected discontinuity encountered at r=1.59999981e+00 (|T^5| = 3.04540999e+00) ==> Suspected discontinuity encountered at r=1.60999981e+00 (|T^5| = 2.68080234e+00) ==> Suspected discontinuity encountered at r=1.61999981e+00 (|T^5| = 2.38693787e+00) ==> Suspected discontinuity encountered at r=1.62999981e+00 (|T^5| = 2.08319010e+00) ==> Suspected discontinuity encountered at r=1.63999981e+00 (|T^5| = 1.87129826e+00) ==> Suspected discontinuity encountered at r=1.64999981e+00 (|T^5| = 1.63996941e+00) ==> Suspected discontinuity encountered at r=1.65999981e+00 (|T^5| = 1.46386722e+00) ==> Suspected discontinuity encountered at r=1.66999981e+00 (|T^5| = 1.28876308e+00) ==> Suspected discontinuity encountered at r=1.67999981e+00 (|T^5| = 1.15490719e+00) ==> Suspected discontinuity encountered at r=1.68999981e+00 (|T^5| = 1.01599393e+00) ==> Suspected discontinuity encountered at r=1.01599998e+01 (|T^5| = 2.32652764e+01) ----------------------------------------------------------------------------------------------------- DIMER Ag--Bi ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.93000197e+00 -1.85056460e+00 34 68 none Cutoff separation: 1.04413000e+01 -3.76530968e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -3.76530968e-12 yes 1st-Deriv 1.03901799e-03 ** NO ** 2nd-Deriv -6.96281151e-04 ** NO ** 3rd-Deriv 5.33119182e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.46500,10.44130] at 898 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgBi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgBi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgBi.dat") ==> Suspected discontinuity encountered at r=1.48500098e+00 (|T^5| = 1.01812536e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgBi.dat") ==> Suspected discontinuity encountered at r=1.48500098e+00 (|T^5| = 1.30029737e+01) ==> Suspected discontinuity encountered at r=1.49500098e+00 (|T^5| = 1.13393924e+01) ==> Suspected discontinuity encountered at r=1.50500098e+00 (|T^5| = 9.97367467e+00) ==> Suspected discontinuity encountered at r=1.51500098e+00 (|T^5| = 8.70952153e+00) ==> Suspected discontinuity encountered at r=1.52500098e+00 (|T^5| = 7.63719643e+00) ==> Suspected discontinuity encountered at r=1.53500098e+00 (|T^5| = 6.72792146e+00) ==> Suspected discontinuity encountered at r=1.54500098e+00 (|T^5| = 5.87514759e+00) ==> Suspected discontinuity encountered at r=1.55500098e+00 (|T^5| = 5.21010781e+00) ==> Suspected discontinuity encountered at r=1.56500098e+00 (|T^5| = 4.53909364e+00) ==> Suspected discontinuity encountered at r=1.57500098e+00 (|T^5| = 4.02565250e+00) ==> Suspected discontinuity encountered at r=1.58500098e+00 (|T^5| = 3.54891810e+00) ==> Suspected discontinuity encountered at r=1.59500098e+00 (|T^5| = 3.10950455e+00) ==> Suspected discontinuity encountered at r=1.60500098e+00 (|T^5| = 2.76342259e+00) ==> Suspected discontinuity encountered at r=1.61500098e+00 (|T^5| = 2.44201534e+00) ==> Suspected discontinuity encountered at r=1.62500098e+00 (|T^5| = 2.14278595e+00) ==> Suspected discontinuity encountered at r=1.63500098e+00 (|T^5| = 1.91492539e+00) ==> Suspected discontinuity encountered at r=1.64500098e+00 (|T^5| = 1.67900300e+00) ==> Suspected discontinuity encountered at r=1.65500098e+00 (|T^5| = 1.50292626e+00) ==> Suspected discontinuity encountered at r=1.66500098e+00 (|T^5| = 1.31854250e+00) ==> Suspected discontinuity encountered at r=1.67500098e+00 (|T^5| = 1.18304325e+00) ==> Suspected discontinuity encountered at r=1.68500098e+00 (|T^5| = 1.04006329e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--Bk ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.13000226e+00 -1.44035613e+00 33 66 none Cutoff separation: 1.11540500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 7.57012322e-04 ** NO ** 2nd-Deriv -4.74889820e-04 ** NO ** 3rd-Deriv 3.40281821e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.56500,11.15405] at 959 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgBk.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgBk.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgBk.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgBk.dat") ==> Suspected discontinuity encountered at r=1.58500113e+00 (|T^5| = 6.09337812e+00) ==> Suspected discontinuity encountered at r=1.59500113e+00 (|T^5| = 5.39066708e+00) ==> Suspected discontinuity encountered at r=1.60500113e+00 (|T^5| = 4.72060354e+00) ==> Suspected discontinuity encountered at r=1.61500113e+00 (|T^5| = 4.19294923e+00) ==> Suspected discontinuity encountered at r=1.62500113e+00 (|T^5| = 3.71087189e+00) ==> Suspected discontinuity encountered at r=1.63500113e+00 (|T^5| = 3.26792297e+00) ==> Suspected discontinuity encountered at r=1.64500113e+00 (|T^5| = 2.90880514e+00) ==> Suspected discontinuity encountered at r=1.65500113e+00 (|T^5| = 2.56877158e+00) ==> Suspected discontinuity encountered at r=1.66500113e+00 (|T^5| = 2.27279538e+00) ==> Suspected discontinuity encountered at r=1.67500113e+00 (|T^5| = 2.03647284e+00) ==> Suspected discontinuity encountered at r=1.68500113e+00 (|T^5| = 1.78624129e+00) ==> Suspected discontinuity encountered at r=1.69500113e+00 (|T^5| = 1.58992375e+00) ==> Suspected discontinuity encountered at r=1.70500113e+00 (|T^5| = 1.44566177e+00) ==> Suspected discontinuity encountered at r=1.71500113e+00 (|T^5| = 1.24811338e+00) ==> Suspected discontinuity encountered at r=1.72500113e+00 (|T^5| = 1.11599594e+00) ==> Suspected discontinuity encountered at r=1.73500113e+00 (|T^5| = 1.01108823e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--Br ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.65000381e+00 -1.80131101e+00 32 64 none Cutoff separation: 9.44351500e+00 -3.28184615e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -3.28184615e-12 yes 1st-Deriv 1.11821506e-03 ** NO ** 2nd-Deriv -8.28529176e-04 ** NO ** 3rd-Deriv 7.01404196e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.32500,9.44351] at 812 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgBr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgBr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgBr.dat") ==> Suspected discontinuity encountered at r=1.34500191e+00 (|T^5| = 1.93718764e+00) ==> Suspected discontinuity encountered at r=1.35500191e+00 (|T^5| = 1.68353866e+00) ==> Suspected discontinuity encountered at r=1.36500191e+00 (|T^5| = 1.46465739e+00) ==> Suspected discontinuity encountered at r=1.37500191e+00 (|T^5| = 1.27545763e+00) ==> Suspected discontinuity encountered at r=1.38500191e+00 (|T^5| = 1.11187622e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgBr.dat") ==> Suspected discontinuity encountered at r=1.34500191e+00 (|T^5| = 2.73199935e+01) ==> Suspected discontinuity encountered at r=1.35500191e+00 (|T^5| = 2.35117065e+01) ==> Suspected discontinuity encountered at r=1.36500191e+00 (|T^5| = 2.03334941e+01) ==> Suspected discontinuity encountered at r=1.37500191e+00 (|T^5| = 1.75849428e+01) ==> Suspected discontinuity encountered at r=1.38500191e+00 (|T^5| = 1.51986386e+01) ==> Suspected discontinuity encountered at r=1.39500191e+00 (|T^5| = 1.31900486e+01) ==> Suspected discontinuity encountered at r=1.40500191e+00 (|T^5| = 1.14072571e+01) ==> Suspected discontinuity encountered at r=1.41500191e+00 (|T^5| = 9.94137642e+00) ==> Suspected discontinuity encountered at r=1.42500191e+00 (|T^5| = 8.60729775e+00) ==> Suspected discontinuity encountered at r=1.43500191e+00 (|T^5| = 7.50342381e+00) ==> Suspected discontinuity encountered at r=1.44500191e+00 (|T^5| = 6.52807553e+00) ==> Suspected discontinuity encountered at r=1.45500191e+00 (|T^5| = 5.69283047e+00) ==> Suspected discontinuity encountered at r=1.46500191e+00 (|T^5| = 4.95274655e+00) ==> Suspected discontinuity encountered at r=1.47500191e+00 (|T^5| = 4.34402398e+00) ==> Suspected discontinuity encountered at r=1.48500191e+00 (|T^5| = 3.78245467e+00) ==> Suspected discontinuity encountered at r=1.49500191e+00 (|T^5| = 3.31119854e+00) ==> Suspected discontinuity encountered at r=1.50500191e+00 (|T^5| = 2.90378601e+00) ==> Suspected discontinuity encountered at r=1.51500191e+00 (|T^5| = 2.53611715e+00) ==> Suspected discontinuity encountered at r=1.52500191e+00 (|T^5| = 2.23275449e+00) ==> Suspected discontinuity encountered at r=1.53500191e+00 (|T^5| = 1.95437590e+00) ==> Suspected discontinuity encountered at r=1.54500191e+00 (|T^5| = 1.71593989e+00) ==> Suspected discontinuity encountered at r=1.55500191e+00 (|T^5| = 1.51644785e+00) ==> Suspected discontinuity encountered at r=1.56500191e+00 (|T^5| = 1.32434630e+00) ==> Suspected discontinuity encountered at r=1.57500191e+00 (|T^5| = 1.17240534e+00) ==> Suspected discontinuity encountered at r=1.58500191e+00 (|T^5| = 1.03373560e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--C ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.21000431e+00 -3.23846979e+00 31 62 none Cutoff separation: 7.87553001e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.41064417e-03 ** NO ** 2nd-Deriv -2.14181251e-03 ** NO ** 3rd-Deriv 2.17270316e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.10500,7.87553] at 678 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgC.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgC.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgC.dat") ==> Suspected discontinuity encountered at r=1.12500215e+00 (|T^5| = 1.15965249e+01) ==> Suspected discontinuity encountered at r=1.13500215e+00 (|T^5| = 9.80751429e+00) ==> Suspected discontinuity encountered at r=1.14500215e+00 (|T^5| = 8.30662884e+00) ==> Suspected discontinuity encountered at r=1.15500215e+00 (|T^5| = 7.04551955e+00) ==> Suspected discontinuity encountered at r=1.16500215e+00 (|T^5| = 5.98435054e+00) ==> Suspected discontinuity encountered at r=1.17500215e+00 (|T^5| = 5.09006289e+00) ==> Suspected discontinuity encountered at r=1.18500215e+00 (|T^5| = 4.33530962e+00) ==> Suspected discontinuity encountered at r=1.19500215e+00 (|T^5| = 3.69745809e+00) ==> Suspected discontinuity encountered at r=1.20500215e+00 (|T^5| = 3.15759022e+00) ==> Suspected discontinuity encountered at r=1.21500215e+00 (|T^5| = 2.70006058e+00) ==> Suspected discontinuity encountered at r=1.22500215e+00 (|T^5| = 2.31177561e+00) ==> Suspected discontinuity encountered at r=1.23500215e+00 (|T^5| = 1.98180881e+00) ==> Suspected discontinuity encountered at r=1.24500215e+00 (|T^5| = 1.70103491e+00) ==> Suspected discontinuity encountered at r=1.25500215e+00 (|T^5| = 1.46183008e+00) ==> Suspected discontinuity encountered at r=1.26500215e+00 (|T^5| = 1.25774568e+00) ==> Suspected discontinuity encountered at r=1.27500215e+00 (|T^5| = 1.08344345e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgC.dat") ==> Suspected discontinuity encountered at r=1.12500215e+00 (|T^5| = 1.95210718e+02) ==> Suspected discontinuity encountered at r=1.13500215e+00 (|T^5| = 1.63573303e+02) ==> Suspected discontinuity encountered at r=1.14500215e+00 (|T^5| = 1.37381953e+02) ==> Suspected discontinuity encountered at r=1.15500215e+00 (|T^5| = 1.15537501e+02) ==> Suspected discontinuity encountered at r=1.16500215e+00 (|T^5| = 9.72504161e+01) ==> Suspected discontinuity encountered at r=1.17500215e+00 (|T^5| = 8.20624402e+01) ==> Suspected discontinuity encountered at r=1.18500215e+00 (|T^5| = 6.92670643e+01) ==> Suspected discontinuity encountered at r=1.19500215e+00 (|T^5| = 5.86142107e+01) ==> Suspected discontinuity encountered at r=1.20500215e+00 (|T^5| = 4.96342874e+01) ==> Suspected discontinuity encountered at r=1.21500215e+00 (|T^5| = 4.20900768e+01) ==> Suspected discontinuity encountered at r=1.22500215e+00 (|T^5| = 3.57439980e+01) ==> Suspected discontinuity encountered at r=1.23500215e+00 (|T^5| = 3.04029186e+01) ==> Suspected discontinuity encountered at r=1.24500215e+00 (|T^5| = 2.58842484e+01) ==> Suspected discontinuity encountered at r=1.25500215e+00 (|T^5| = 2.20669247e+01) ==> Suspected discontinuity encountered at r=1.26500215e+00 (|T^5| = 1.88344641e+01) ==> Suspected discontinuity encountered at r=1.27500215e+00 (|T^5| = 1.61027881e+01) ==> Suspected discontinuity encountered at r=1.28500215e+00 (|T^5| = 1.37784113e+01) ==> Suspected discontinuity encountered at r=1.29500215e+00 (|T^5| = 1.18024479e+01) ==> Suspected discontinuity encountered at r=1.30500215e+00 (|T^5| = 1.01296911e+01) ==> Suspected discontinuity encountered at r=1.31500215e+00 (|T^5| = 8.68889220e+00) ==> Suspected discontinuity encountered at r=1.32500215e+00 (|T^5| = 7.48341666e+00) ==> Suspected discontinuity encountered at r=1.33500215e+00 (|T^5| = 6.43166654e+00) ==> Suspected discontinuity encountered at r=1.34500215e+00 (|T^5| = 5.54395418e+00) ==> Suspected discontinuity encountered at r=1.35500215e+00 (|T^5| = 4.78677803e+00) ==> Suspected discontinuity encountered at r=1.36500215e+00 (|T^5| = 4.12802720e+00) ==> Suspected discontinuity encountered at r=1.37500215e+00 (|T^5| = 3.57387210e+00) ==> Suspected discontinuity encountered at r=1.38500215e+00 (|T^5| = 3.08749033e+00) ==> Suspected discontinuity encountered at r=1.39500215e+00 (|T^5| = 2.68100357e+00) ==> Suspected discontinuity encountered at r=1.40500215e+00 (|T^5| = 2.31754141e+00) ==> Suspected discontinuity encountered at r=1.41500215e+00 (|T^5| = 2.01740534e+00) ==> Suspected discontinuity encountered at r=1.42500215e+00 (|T^5| = 1.75374674e+00) ==> Suspected discontinuity encountered at r=1.43500215e+00 (|T^5| = 1.51734296e+00) ==> Suspected discontinuity encountered at r=1.44500215e+00 (|T^5| = 1.33096745e+00) ==> Suspected discontinuity encountered at r=1.45500215e+00 (|T^5| = 1.15327424e+00) ==> Suspected discontinuity encountered at r=1.46500215e+00 (|T^5| = 1.00780611e+00) ==> Suspected discontinuity encountered at r=7.84500215e+00 (|T^5| = 1.46057735e+01) ----------------------------------------------------------------------------------------------------- DIMER Ag--Ca ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.21000013e+00 -4.67398444e-01 34 68 none Cutoff separation: 1.14391500e+01 -7.96283341e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -7.96283341e-13 yes 1st-Deriv 2.39527087e-04 ** NO ** 2nd-Deriv -1.46513292e-04 ** NO ** 3rd-Deriv 1.02394708e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.60500,11.43915] at 984 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgCa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgCa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgCa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgCa.dat") ==> Suspected discontinuity encountered at r=1.62500006e+00 (|T^5| = 1.63044925e+00) ==> Suspected discontinuity encountered at r=1.63500006e+00 (|T^5| = 1.43513558e+00) ==> Suspected discontinuity encountered at r=1.64500006e+00 (|T^5| = 1.27773313e+00) ==> Suspected discontinuity encountered at r=1.65500006e+00 (|T^5| = 1.12619867e+00) ==> Suspected discontinuity encountered at r=1.66500006e+00 (|T^5| = 1.00858211e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--Cd ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.89000304e+00 -2.49295337e-01 34 68 none Cutoff separation: 1.02988000e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.41902727e-04 ** NO ** 2nd-Deriv -9.64146853e-05 ** NO ** 3rd-Deriv 7.48108951e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.44500,10.29880] at 886 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgCd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgCd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgCd.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgCd.dat") ==> Suspected discontinuity encountered at r=1.46500152e+00 (|T^5| = 1.94537962e+00) ==> Suspected discontinuity encountered at r=1.47500152e+00 (|T^5| = 1.69889797e+00) ==> Suspected discontinuity encountered at r=1.48500152e+00 (|T^5| = 1.48217549e+00) ==> Suspected discontinuity encountered at r=1.49500152e+00 (|T^5| = 1.29911012e+00) ==> Suspected discontinuity encountered at r=1.50500152e+00 (|T^5| = 1.13630777e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--Ce ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.49000390e+00 -2.05711933e+00 33 66 none Cutoff separation: 1.24369500e+01 -3.64537914e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -3.64537914e-12 yes 1st-Deriv 9.69641281e-04 ** NO ** 2nd-Deriv -5.45523364e-04 ** NO ** 3rd-Deriv 3.50666040e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.74500,12.43695] at 1070 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgCe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgCe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgCe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgCe.dat") ==> Suspected discontinuity encountered at r=1.76500195e+00 (|T^5| = 3.79366643e+00) ==> Suspected discontinuity encountered at r=1.77500195e+00 (|T^5| = 3.32959402e+00) ==> Suspected discontinuity encountered at r=1.78500195e+00 (|T^5| = 3.01457100e+00) ==> Suspected discontinuity encountered at r=1.79500195e+00 (|T^5| = 2.68945333e+00) ==> Suspected discontinuity encountered at r=1.80500195e+00 (|T^5| = 2.38220101e+00) ==> Suspected discontinuity encountered at r=1.81500195e+00 (|T^5| = 2.16847125e+00) ==> Suspected discontinuity encountered at r=1.82500195e+00 (|T^5| = 1.93259804e+00) ==> Suspected discontinuity encountered at r=1.83500195e+00 (|T^5| = 1.70564232e+00) ==> Suspected discontinuity encountered at r=1.84500195e+00 (|T^5| = 1.57884167e+00) ==> Suspected discontinuity encountered at r=1.85500195e+00 (|T^5| = 1.37439716e+00) ==> Suspected discontinuity encountered at r=1.86500195e+00 (|T^5| = 1.25776100e+00) ==> Suspected discontinuity encountered at r=1.87500195e+00 (|T^5| = 1.12715515e+00) ==> Suspected discontinuity encountered at r=1.24050019e+01 (|T^5| = 1.29360065e+01) ----------------------------------------------------------------------------------------------------- DIMER Ag--Cf ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.13000226e+00 -1.01122843e+00 33 66 none Cutoff separation: 1.11540500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 5.31474382e-04 ** NO ** 2nd-Deriv -3.33405106e-04 ** NO ** 3rd-Deriv 2.38901092e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.56500,11.15405] at 959 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgCf.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgCf.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgCf.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgCf.dat") ==> Suspected discontinuity encountered at r=1.58500113e+00 (|T^5| = 4.27665311e+00) ==> Suspected discontinuity encountered at r=1.59500113e+00 (|T^5| = 3.78381123e+00) ==> Suspected discontinuity encountered at r=1.60500113e+00 (|T^5| = 3.31536419e+00) ==> Suspected discontinuity encountered at r=1.61500113e+00 (|T^5| = 2.94489895e+00) ==> Suspected discontinuity encountered at r=1.62500113e+00 (|T^5| = 2.60175562e+00) ==> Suspected discontinuity encountered at r=1.63500113e+00 (|T^5| = 2.29765743e+00) ==> Suspected discontinuity encountered at r=1.64500113e+00 (|T^5| = 2.04088482e+00) ==> Suspected discontinuity encountered at r=1.65500113e+00 (|T^5| = 1.80281715e+00) ==> Suspected discontinuity encountered at r=1.66500113e+00 (|T^5| = 1.59709514e+00) ==> Suspected discontinuity encountered at r=1.67500113e+00 (|T^5| = 1.42894955e+00) ==> Suspected discontinuity encountered at r=1.68500113e+00 (|T^5| = 1.25313995e+00) ==> Suspected discontinuity encountered at r=1.69500113e+00 (|T^5| = 1.11858909e+00) ==> Suspected discontinuity encountered at r=1.70500113e+00 (|T^5| = 1.01238503e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--Cl ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.47000018e+00 -2.71696531e+00 32 64 none Cutoff separation: 8.80206501e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.80953513e-03 ** NO ** 2nd-Deriv -1.43851000e-03 ** NO ** 3rd-Deriv 1.30549825e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.23500,8.80207] at 757 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgCl.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgCl.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgCl.dat") ==> Suspected discontinuity encountered at r=1.25500009e+00 (|T^5| = 4.66290415e+00) ==> Suspected discontinuity encountered at r=1.26500009e+00 (|T^5| = 4.01217282e+00) ==> Suspected discontinuity encountered at r=1.27500009e+00 (|T^5| = 3.45622902e+00) ==> Suspected discontinuity encountered at r=1.28500009e+00 (|T^5| = 2.98086312e+00) ==> Suspected discontinuity encountered at r=1.29500009e+00 (|T^5| = 2.57373874e+00) ==> Suspected discontinuity encountered at r=1.30500009e+00 (|T^5| = 2.22476016e+00) ==> Suspected discontinuity encountered at r=1.31500009e+00 (|T^5| = 1.92521596e+00) ==> Suspected discontinuity encountered at r=1.32500009e+00 (|T^5| = 1.66783063e+00) ==> Suspected discontinuity encountered at r=1.33500009e+00 (|T^5| = 1.44638883e+00) ==> Suspected discontinuity encountered at r=1.34500009e+00 (|T^5| = 1.25569962e+00) ==> Suspected discontinuity encountered at r=1.35500009e+00 (|T^5| = 1.09126161e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgCl.dat") ==> Suspected discontinuity encountered at r=1.25500009e+00 (|T^5| = 7.03784484e+01) ==> Suspected discontinuity encountered at r=1.26500009e+00 (|T^5| = 6.00711934e+01) ==> Suspected discontinuity encountered at r=1.27500009e+00 (|T^5| = 5.13634829e+01) ==> Suspected discontinuity encountered at r=1.28500009e+00 (|T^5| = 4.39241837e+01) ==> Suspected discontinuity encountered at r=1.29500009e+00 (|T^5| = 3.76530566e+01) ==> Suspected discontinuity encountered at r=1.30500009e+00 (|T^5| = 3.22891528e+01) ==> Suspected discontinuity encountered at r=1.31500009e+00 (|T^5| = 2.77533135e+01) ==> Suspected discontinuity encountered at r=1.32500009e+00 (|T^5| = 2.38292372e+01) ==> Suspected discontinuity encountered at r=1.33500009e+00 (|T^5| = 2.05346342e+01) ==> Suspected discontinuity encountered at r=1.34500009e+00 (|T^5| = 1.76839030e+01) ==> Suspected discontinuity encountered at r=1.35500009e+00 (|T^5| = 1.52722996e+01) ==> Suspected discontinuity encountered at r=1.36500009e+00 (|T^5| = 1.31538738e+01) ==> Suspected discontinuity encountered at r=1.37500009e+00 (|T^5| = 1.14229020e+01) ==> Suspected discontinuity encountered at r=1.38500009e+00 (|T^5| = 9.83790827e+00) ==> Suspected discontinuity encountered at r=1.39500009e+00 (|T^5| = 8.54829633e+00) ==> Suspected discontinuity encountered at r=1.40500009e+00 (|T^5| = 7.41599953e+00) ==> Suspected discontinuity encountered at r=1.41500009e+00 (|T^5| = 6.41512191e+00) ==> Suspected discontinuity encountered at r=1.42500009e+00 (|T^5| = 5.60318343e+00) ==> Suspected discontinuity encountered at r=1.43500009e+00 (|T^5| = 4.85128026e+00) ==> Suspected discontinuity encountered at r=1.44500009e+00 (|T^5| = 4.23364931e+00) ==> Suspected discontinuity encountered at r=1.45500009e+00 (|T^5| = 3.69115502e+00) ==> Suspected discontinuity encountered at r=1.46500009e+00 (|T^5| = 3.21162310e+00) ==> Suspected discontinuity encountered at r=1.47500009e+00 (|T^5| = 2.81302238e+00) ==> Suspected discontinuity encountered at r=1.48500009e+00 (|T^5| = 2.45238147e+00) ==> Suspected discontinuity encountered at r=1.49500009e+00 (|T^5| = 2.14651965e+00) ==> Suspected discontinuity encountered at r=1.50500009e+00 (|T^5| = 1.88052178e+00) ==> Suspected discontinuity encountered at r=1.51500009e+00 (|T^5| = 1.64633874e+00) ==> Suspected discontinuity encountered at r=1.52500009e+00 (|T^5| = 1.44403066e+00) ==> Suspected discontinuity encountered at r=1.53500009e+00 (|T^5| = 1.26731149e+00) ==> Suspected discontinuity encountered at r=1.54500009e+00 (|T^5| = 1.11544165e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--Cm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.14000340e+00 -1.76389027e+00 33 66 none Cutoff separation: 1.11897000e+01 -1.45683357e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.45683357e-12 yes 1st-Deriv 9.24094799e-04 ** NO ** 2nd-Deriv -5.77848820e-04 ** NO ** 3rd-Deriv 4.12847848e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.57000,11.18970] at 962 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgCm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgCm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgCm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgCm.dat") ==> Suspected discontinuity encountered at r=1.59000170e+00 (|T^5| = 7.28485790e+00) ==> Suspected discontinuity encountered at r=1.60000170e+00 (|T^5| = 6.40526521e+00) ==> Suspected discontinuity encountered at r=1.61000170e+00 (|T^5| = 5.68512135e+00) ==> Suspected discontinuity encountered at r=1.62000170e+00 (|T^5| = 5.00428634e+00) ==> Suspected discontinuity encountered at r=1.63000170e+00 (|T^5| = 4.43219304e+00) ==> Suspected discontinuity encountered at r=1.64000170e+00 (|T^5| = 3.92422668e+00) ==> Suspected discontinuity encountered at r=1.65000170e+00 (|T^5| = 3.47786383e+00) ==> Suspected discontinuity encountered at r=1.66000170e+00 (|T^5| = 3.07033103e+00) ==> Suspected discontinuity encountered at r=1.67000170e+00 (|T^5| = 2.74628468e+00) ==> Suspected discontinuity encountered at r=1.68000170e+00 (|T^5| = 2.41551455e+00) ==> Suspected discontinuity encountered at r=1.69000170e+00 (|T^5| = 2.15414921e+00) ==> Suspected discontinuity encountered at r=1.70000170e+00 (|T^5| = 1.91961540e+00) ==> Suspected discontinuity encountered at r=1.71000170e+00 (|T^5| = 1.71988740e+00) ==> Suspected discontinuity encountered at r=1.72000170e+00 (|T^5| = 1.49186669e+00) ==> Suspected discontinuity encountered at r=1.73000170e+00 (|T^5| = 1.35721963e+00) ==> Suspected discontinuity encountered at r=1.74000170e+00 (|T^5| = 1.20885107e+00) ==> Suspected discontinuity encountered at r=1.75000170e+00 (|T^5| = 1.07108585e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--Cn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.67000047e+00 -2.59419306e-01 32 64 none Cutoff separation: 9.51478500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.59834599e-04 ** NO ** 2nd-Deriv -1.17541193e-04 ** NO ** 3rd-Deriv 9.87461687e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.33500,9.51479] at 818 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgCn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgCn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgCn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgCn.dat") ==> Suspected discontinuity encountered at r=1.35500023e+00 (|T^5| = 3.71066777e+00) ==> Suspected discontinuity encountered at r=1.36500023e+00 (|T^5| = 3.20122343e+00) ==> Suspected discontinuity encountered at r=1.37500023e+00 (|T^5| = 2.77307633e+00) ==> Suspected discontinuity encountered at r=1.38500023e+00 (|T^5| = 2.39587170e+00) ==> Suspected discontinuity encountered at r=1.39500023e+00 (|T^5| = 2.07726226e+00) ==> Suspected discontinuity encountered at r=1.40500023e+00 (|T^5| = 1.80134322e+00) ==> Suspected discontinuity encountered at r=1.41500023e+00 (|T^5| = 1.56422040e+00) ==> Suspected discontinuity encountered at r=1.42500023e+00 (|T^5| = 1.35729853e+00) ==> Suspected discontinuity encountered at r=1.43500023e+00 (|T^5| = 1.18391205e+00) ==> Suspected discontinuity encountered at r=1.44500023e+00 (|T^5| = 1.02736743e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--Co ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.70999941e+00 -1.45043714e+00 32 64 none Cutoff separation: 9.65733000e+00 -1.81207545e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.81207545e-12 yes 1st-Deriv 8.80456578e-04 ** NO ** 2nd-Deriv -6.37921174e-04 ** NO ** 3rd-Deriv 5.28085421e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.35500,9.65733] at 831 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgCo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgCo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgCo.dat") ==> Suspected discontinuity encountered at r=1.37499971e+00 (|T^5| = 1.34376857e+00) ==> Suspected discontinuity encountered at r=1.38499971e+00 (|T^5| = 1.17138097e+00) ==> Suspected discontinuity encountered at r=1.39499971e+00 (|T^5| = 1.02214866e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgCo.dat") ==> Suspected discontinuity encountered at r=1.37499971e+00 (|T^5| = 1.85035367e+01) ==> Suspected discontinuity encountered at r=1.38499971e+00 (|T^5| = 1.60276376e+01) ==> Suspected discontinuity encountered at r=1.39499971e+00 (|T^5| = 1.38873404e+01) ==> Suspected discontinuity encountered at r=1.40499971e+00 (|T^5| = 1.20288987e+01) ==> Suspected discontinuity encountered at r=1.41499971e+00 (|T^5| = 1.04600125e+01) ==> Suspected discontinuity encountered at r=1.42499971e+00 (|T^5| = 9.07681800e+00) ==> Suspected discontinuity encountered at r=1.43499971e+00 (|T^5| = 7.90209102e+00) ==> Suspected discontinuity encountered at r=1.44499971e+00 (|T^5| = 6.87882852e+00) ==> Suspected discontinuity encountered at r=1.45499971e+00 (|T^5| = 5.99054487e+00) ==> Suspected discontinuity encountered at r=1.46499971e+00 (|T^5| = 5.23164613e+00) ==> Suspected discontinuity encountered at r=1.47499971e+00 (|T^5| = 4.56472476e+00) ==> Suspected discontinuity encountered at r=1.48499971e+00 (|T^5| = 3.98964426e+00) ==> Suspected discontinuity encountered at r=1.49499971e+00 (|T^5| = 3.48975131e+00) ==> Suspected discontinuity encountered at r=1.50499971e+00 (|T^5| = 3.05188745e+00) ==> Suspected discontinuity encountered at r=1.51499971e+00 (|T^5| = 2.68530915e+00) ==> Suspected discontinuity encountered at r=1.52499971e+00 (|T^5| = 2.33839337e+00) ==> Suspected discontinuity encountered at r=1.53499971e+00 (|T^5| = 2.06876819e+00) ==> Suspected discontinuity encountered at r=1.54499971e+00 (|T^5| = 1.80255116e+00) ==> Suspected discontinuity encountered at r=1.55499971e+00 (|T^5| = 1.60124460e+00) ==> Suspected discontinuity encountered at r=1.56499971e+00 (|T^5| = 1.39232086e+00) ==> Suspected discontinuity encountered at r=1.57499971e+00 (|T^5| = 1.23735455e+00) ==> Suspected discontinuity encountered at r=1.58499971e+00 (|T^5| = 1.08810646e+00) ==> Suspected discontinuity encountered at r=9.62499971e+00 (|T^5| = 1.86078805e+01) ----------------------------------------------------------------------------------------------------- DIMER Ag--Cr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.84000297e+00 -1.59071883e+00 34 68 none Cutoff separation: 1.01205950e+01 -5.20481640e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -5.20481640e-12 yes 1st-Deriv 9.21419123e-04 ** NO ** 2nd-Deriv -6.37040907e-04 ** NO ** 3rd-Deriv 5.03217243e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.42000,10.12059] at 871 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgCr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgCr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgCr.dat") ==> Suspected discontinuity encountered at r=1.44000148e+00 (|T^5| = 1.07808349e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgCr.dat") ==> Suspected discontinuity encountered at r=1.44000148e+00 (|T^5| = 1.42116874e+01) ==> Suspected discontinuity encountered at r=1.45000148e+00 (|T^5| = 1.23440633e+01) ==> Suspected discontinuity encountered at r=1.46000148e+00 (|T^5| = 1.07860665e+01) ==> Suspected discontinuity encountered at r=1.47000148e+00 (|T^5| = 9.39117302e+00) ==> Suspected discontinuity encountered at r=1.48000148e+00 (|T^5| = 8.22036420e+00) ==> Suspected discontinuity encountered at r=1.49000148e+00 (|T^5| = 7.17686327e+00) ==> Suspected discontinuity encountered at r=1.50000148e+00 (|T^5| = 6.29181429e+00) ==> Suspected discontinuity encountered at r=1.51000148e+00 (|T^5| = 5.49359632e+00) ==> Suspected discontinuity encountered at r=1.52000148e+00 (|T^5| = 4.83208843e+00) ==> Suspected discontinuity encountered at r=1.53000148e+00 (|T^5| = 4.23625140e+00) ==> Suspected discontinuity encountered at r=1.54000148e+00 (|T^5| = 3.70792170e+00) ==> Suspected discontinuity encountered at r=1.55000148e+00 (|T^5| = 3.27879043e+00) ==> Suspected discontinuity encountered at r=1.56000148e+00 (|T^5| = 2.86372662e+00) ==> Suspected discontinuity encountered at r=1.57000148e+00 (|T^5| = 2.53787847e+00) ==> Suspected discontinuity encountered at r=1.58000148e+00 (|T^5| = 2.22679629e+00) ==> Suspected discontinuity encountered at r=1.59000148e+00 (|T^5| = 1.96000623e+00) ==> Suspected discontinuity encountered at r=1.60000148e+00 (|T^5| = 1.74187285e+00) ==> Suspected discontinuity encountered at r=1.61000148e+00 (|T^5| = 1.52996597e+00) ==> Suspected discontinuity encountered at r=1.62000148e+00 (|T^5| = 1.34985368e+00) ==> Suspected discontinuity encountered at r=1.63000148e+00 (|T^5| = 1.20046739e+00) ==> Suspected discontinuity encountered at r=1.64000148e+00 (|T^5| = 1.05925164e+00) ==> Suspected discontinuity encountered at r=1.00900015e+01 (|T^5| = 4.67877534e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--Cs ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.89000447e+00 -8.28261892e-01 35 70 none Cutoff separation: 1.38623500e+01 -5.63157810e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -5.63157810e-13 yes 1st-Deriv 3.50270552e-04 ** NO ** 2nd-Deriv -1.76800265e-04 ** NO ** 3rd-Deriv 1.01962453e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.94500,13.86235] at 1192 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgCs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgCs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgCs.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgCs.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ag--Cu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.77000062e+00 -1.83482026e+00 32 64 none Cutoff separation: 9.87114500e+00 -1.69318119e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.69318119e-12 yes 1st-Deriv 1.08966590e-03 ** NO ** 2nd-Deriv -7.72399485e-04 ** NO ** 3rd-Deriv 6.25559586e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.38500,9.87114] at 849 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgCu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgCu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgCu.dat") ==> Suspected discontinuity encountered at r=1.40500031e+00 (|T^5| = 1.46893823e+00) ==> Suspected discontinuity encountered at r=1.41500031e+00 (|T^5| = 1.28426867e+00) ==> Suspected discontinuity encountered at r=1.42500031e+00 (|T^5| = 1.12382243e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgCu.dat") ==> Suspected discontinuity encountered at r=1.40500031e+00 (|T^5| = 1.98437378e+01) ==> Suspected discontinuity encountered at r=1.41500031e+00 (|T^5| = 1.71721156e+01) ==> Suspected discontinuity encountered at r=1.42500031e+00 (|T^5| = 1.49464654e+01) ==> Suspected discontinuity encountered at r=1.43500031e+00 (|T^5| = 1.30080576e+01) ==> Suspected discontinuity encountered at r=1.44500031e+00 (|T^5| = 1.13060603e+01) ==> Suspected discontinuity encountered at r=1.45500031e+00 (|T^5| = 9.87174462e+00) ==> Suspected discontinuity encountered at r=1.46500031e+00 (|T^5| = 8.58511642e+00) ==> Suspected discontinuity encountered at r=1.47500031e+00 (|T^5| = 7.53658709e+00) ==> Suspected discontinuity encountered at r=1.48500031e+00 (|T^5| = 6.54754954e+00) ==> Suspected discontinuity encountered at r=1.49500031e+00 (|T^5| = 5.74574184e+00) ==> Suspected discontinuity encountered at r=1.50500031e+00 (|T^5| = 5.02774211e+00) ==> Suspected discontinuity encountered at r=1.51500031e+00 (|T^5| = 4.40908537e+00) ==> Suspected discontinuity encountered at r=1.52500031e+00 (|T^5| = 3.85528646e+00) ==> Suspected discontinuity encountered at r=1.53500031e+00 (|T^5| = 3.39794975e+00) ==> Suspected discontinuity encountered at r=1.54500031e+00 (|T^5| = 2.97296794e+00) ==> Suspected discontinuity encountered at r=1.55500031e+00 (|T^5| = 2.62720401e+00) ==> Suspected discontinuity encountered at r=1.56500031e+00 (|T^5| = 2.29497787e+00) ==> Suspected discontinuity encountered at r=1.57500031e+00 (|T^5| = 2.03890492e+00) ==> Suspected discontinuity encountered at r=1.58500031e+00 (|T^5| = 1.78277069e+00) ==> Suspected discontinuity encountered at r=1.59500031e+00 (|T^5| = 1.58070547e+00) ==> Suspected discontinuity encountered at r=1.60500031e+00 (|T^5| = 1.39273604e+00) ==> Suspected discontinuity encountered at r=1.61500031e+00 (|T^5| = 1.22972812e+00) ==> Suspected discontinuity encountered at r=1.62500031e+00 (|T^5| = 1.09027602e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--Db ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.94000311e+00 -2.43569852e+00 34 68 none Cutoff separation: 1.04769500e+01 -1.62056913e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.62056913e-12 yes 1st-Deriv 1.36288600e-03 ** NO ** 2nd-Deriv -9.10208326e-04 ** NO ** 3rd-Deriv 6.94544649e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.47000,10.47695] at 901 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgDb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgDb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgDb.dat") ==> Suspected discontinuity encountered at r=1.49000155e+00 (|T^5| = 1.30989156e+00) ==> Suspected discontinuity encountered at r=1.50000155e+00 (|T^5| = 1.15396506e+00) ==> Suspected discontinuity encountered at r=1.51000155e+00 (|T^5| = 1.01743050e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgDb.dat") ==> Suspected discontinuity encountered at r=1.49000155e+00 (|T^5| = 1.66808882e+01) ==> Suspected discontinuity encountered at r=1.50000155e+00 (|T^5| = 1.45498289e+01) ==> Suspected discontinuity encountered at r=1.51000155e+00 (|T^5| = 1.27811188e+01) ==> Suspected discontinuity encountered at r=1.52000155e+00 (|T^5| = 1.12024232e+01) ==> Suspected discontinuity encountered at r=1.53000155e+00 (|T^5| = 9.80881117e+00) ==> Suspected discontinuity encountered at r=1.54000155e+00 (|T^5| = 8.62836654e+00) ==> Suspected discontinuity encountered at r=1.55000155e+00 (|T^5| = 7.57858822e+00) ==> Suspected discontinuity encountered at r=1.56000155e+00 (|T^5| = 6.66854535e+00) ==> Suspected discontinuity encountered at r=1.57000155e+00 (|T^5| = 5.86694351e+00) ==> Suspected discontinuity encountered at r=1.58000155e+00 (|T^5| = 5.18052036e+00) ==> Suspected discontinuity encountered at r=1.59000155e+00 (|T^5| = 4.54147830e+00) ==> Suspected discontinuity encountered at r=1.60000155e+00 (|T^5| = 4.04097126e+00) ==> Suspected discontinuity encountered at r=1.61000155e+00 (|T^5| = 3.54624894e+00) ==> Suspected discontinuity encountered at r=1.62000155e+00 (|T^5| = 3.13463376e+00) ==> Suspected discontinuity encountered at r=1.63000155e+00 (|T^5| = 2.78889990e+00) ==> Suspected discontinuity encountered at r=1.64000155e+00 (|T^5| = 2.44855178e+00) ==> Suspected discontinuity encountered at r=1.65000155e+00 (|T^5| = 2.18368263e+00) ==> Suspected discontinuity encountered at r=1.66000155e+00 (|T^5| = 1.92527475e+00) ==> Suspected discontinuity encountered at r=1.67000155e+00 (|T^5| = 1.71670317e+00) ==> Suspected discontinuity encountered at r=1.68000155e+00 (|T^5| = 1.51970913e+00) ==> Suspected discontinuity encountered at r=1.69000155e+00 (|T^5| = 1.34247399e+00) ==> Suspected discontinuity encountered at r=1.70000155e+00 (|T^5| = 1.20739231e+00) ==> Suspected discontinuity encountered at r=1.71000155e+00 (|T^5| = 1.07828398e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--Ds ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.73000169e+00 -2.15714408e+00 32 64 none Cutoff separation: 9.72860000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.29986233e-03 ** NO ** 2nd-Deriv -9.34970319e-04 ** NO ** 3rd-Deriv 7.67925813e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.36500,9.72860] at 837 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgDs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgDs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgDs.dat") ==> Suspected discontinuity encountered at r=1.38500084e+00 (|T^5| = 1.90291272e+00) ==> Suspected discontinuity encountered at r=1.39500084e+00 (|T^5| = 1.66043901e+00) ==> Suspected discontinuity encountered at r=1.40500084e+00 (|T^5| = 1.45027510e+00) ==> Suspected discontinuity encountered at r=1.41500084e+00 (|T^5| = 1.26792960e+00) ==> Suspected discontinuity encountered at r=1.42500084e+00 (|T^5| = 1.10954716e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgDs.dat") ==> Suspected discontinuity encountered at r=1.38500084e+00 (|T^5| = 2.60457998e+01) ==> Suspected discontinuity encountered at r=1.39500084e+00 (|T^5| = 2.25509426e+01) ==> Suspected discontinuity encountered at r=1.40500084e+00 (|T^5| = 1.95395182e+01) ==> Suspected discontinuity encountered at r=1.41500084e+00 (|T^5| = 1.70048605e+01) ==> Suspected discontinuity encountered at r=1.42500084e+00 (|T^5| = 1.47271177e+01) ==> Suspected discontinuity encountered at r=1.43500084e+00 (|T^5| = 1.28566949e+01) ==> Suspected discontinuity encountered at r=1.44500084e+00 (|T^5| = 1.11522921e+01) ==> Suspected discontinuity encountered at r=1.45500084e+00 (|T^5| = 9.74712672e+00) ==> Suspected discontinuity encountered at r=1.46500084e+00 (|T^5| = 8.49912733e+00) ==> Suspected discontinuity encountered at r=1.47500084e+00 (|T^5| = 7.40236807e+00) ==> Suspected discontinuity encountered at r=1.48500084e+00 (|T^5| = 6.49470292e+00) ==> Suspected discontinuity encountered at r=1.49500084e+00 (|T^5| = 5.65960242e+00) ==> Suspected discontinuity encountered at r=1.50500084e+00 (|T^5| = 4.97152782e+00) ==> Suspected discontinuity encountered at r=1.51500084e+00 (|T^5| = 4.33900948e+00) ==> Suspected discontinuity encountered at r=1.52500084e+00 (|T^5| = 3.82175079e+00) ==> Suspected discontinuity encountered at r=1.53500084e+00 (|T^5| = 3.34683323e+00) ==> Suspected discontinuity encountered at r=1.54500084e+00 (|T^5| = 2.93614323e+00) ==> Suspected discontinuity encountered at r=1.55500084e+00 (|T^5| = 2.59482366e+00) ==> Suspected discontinuity encountered at r=1.56500084e+00 (|T^5| = 2.26521811e+00) ==> Suspected discontinuity encountered at r=1.57500084e+00 (|T^5| = 2.01158766e+00) ==> Suspected discontinuity encountered at r=1.58500084e+00 (|T^5| = 1.76348750e+00) ==> Suspected discontinuity encountered at r=1.59500084e+00 (|T^5| = 1.55669690e+00) ==> Suspected discontinuity encountered at r=1.60500084e+00 (|T^5| = 1.37668522e+00) ==> Suspected discontinuity encountered at r=1.61500084e+00 (|T^5| = 1.21583588e+00) ==> Suspected discontinuity encountered at r=1.62500084e+00 (|T^5| = 1.07137505e+00) ==> Suspected discontinuity encountered at r=9.69500084e+00 (|T^5| = 3.83996104e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--Dy ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.37000148e+00 -1.06592835e+00 33 66 none Cutoff separation: 1.20093000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 5.20328896e-04 ** NO ** 2nd-Deriv -3.03169281e-04 ** NO ** 3rd-Deriv 2.01754759e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.68500,12.00930] at 1033 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgDy.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgDy.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgDy.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgDy.dat") ==> Suspected discontinuity encountered at r=1.70500074e+00 (|T^5| = 2.59453641e+00) ==> Suspected discontinuity encountered at r=1.71500074e+00 (|T^5| = 2.23245944e+00) ==> Suspected discontinuity encountered at r=1.72500074e+00 (|T^5| = 2.02625778e+00) ==> Suspected discontinuity encountered at r=1.73500074e+00 (|T^5| = 1.80342753e+00) ==> Suspected discontinuity encountered at r=1.74500074e+00 (|T^5| = 1.60596970e+00) ==> Suspected discontinuity encountered at r=1.75500074e+00 (|T^5| = 1.43617076e+00) ==> Suspected discontinuity encountered at r=1.76500074e+00 (|T^5| = 1.27167540e+00) ==> Suspected discontinuity encountered at r=1.77500074e+00 (|T^5| = 1.15231359e+00) ==> Suspected discontinuity encountered at r=1.78500074e+00 (|T^5| = 1.01614959e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--Er ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.34000368e+00 -1.10290882e+00 33 66 none Cutoff separation: 1.19024000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 5.43216225e-04 ** NO ** 2nd-Deriv -3.19347219e-04 ** NO ** 3rd-Deriv 2.14430261e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.67000,11.90240] at 1024 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgEr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgEr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgEr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgEr.dat") ==> Suspected discontinuity encountered at r=1.69000184e+00 (|T^5| = 2.82785924e+00) ==> Suspected discontinuity encountered at r=1.70000184e+00 (|T^5| = 2.51282193e+00) ==> Suspected discontinuity encountered at r=1.71000184e+00 (|T^5| = 2.26376929e+00) ==> Suspected discontinuity encountered at r=1.72000184e+00 (|T^5| = 1.95377891e+00) ==> Suspected discontinuity encountered at r=1.73000184e+00 (|T^5| = 1.77977288e+00) ==> Suspected discontinuity encountered at r=1.74000184e+00 (|T^5| = 1.58664564e+00) ==> Suspected discontinuity encountered at r=1.75000184e+00 (|T^5| = 1.41142608e+00) ==> Suspected discontinuity encountered at r=1.76000184e+00 (|T^5| = 1.25230327e+00) ==> Suspected discontinuity encountered at r=1.77000184e+00 (|T^5| = 1.13142464e+00) ==> Suspected discontinuity encountered at r=1.18700018e+01 (|T^5| = 9.35769120e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--Es ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.10000446e+00 -1.01122843e+00 34 68 none Cutoff separation: 1.10471500e+01 -2.53957424e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.53957424e-12 yes 1st-Deriv 5.36617442e-04 ** NO ** 2nd-Deriv -3.39883969e-04 ** NO ** 3rd-Deriv 2.45965769e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.55000,11.04715] at 950 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgEs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgEs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgEs.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgEs.dat") ==> Suspected discontinuity encountered at r=1.57000223e+00 (|T^5| = 4.60484660e+00) ==> Suspected discontinuity encountered at r=1.58000223e+00 (|T^5| = 4.06190590e+00) ==> Suspected discontinuity encountered at r=1.59000223e+00 (|T^5| = 3.57311634e+00) ==> Suspected discontinuity encountered at r=1.60000223e+00 (|T^5| = 3.15305652e+00) ==> Suspected discontinuity encountered at r=1.61000223e+00 (|T^5| = 2.78971753e+00) ==> Suspected discontinuity encountered at r=1.62000223e+00 (|T^5| = 2.46533581e+00) ==> Suspected discontinuity encountered at r=1.63000223e+00 (|T^5| = 2.17113711e+00) ==> Suspected discontinuity encountered at r=1.64000223e+00 (|T^5| = 1.93550037e+00) ==> Suspected discontinuity encountered at r=1.65000223e+00 (|T^5| = 1.70468732e+00) ==> Suspected discontinuity encountered at r=1.66000223e+00 (|T^5| = 1.51570307e+00) ==> Suspected discontinuity encountered at r=1.67000223e+00 (|T^5| = 1.33980789e+00) ==> Suspected discontinuity encountered at r=1.68000223e+00 (|T^5| = 1.19615197e+00) ==> Suspected discontinuity encountered at r=1.69000223e+00 (|T^5| = 1.05578787e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--Eu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.43000269e+00 -8.41354402e-01 33 66 none Cutoff separation: 1.22231000e+01 -1.10275818e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.10275818e-12 yes 1st-Deriv 4.03524160e-04 ** NO ** 2nd-Deriv -2.30995927e-04 ** NO ** 3rd-Deriv 1.51083552e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.71500,12.22310] at 1051 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgEu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgEu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgEu.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgEu.dat") ==> Suspected discontinuity encountered at r=1.73500134e+00 (|T^5| = 1.78053480e+00) ==> Suspected discontinuity encountered at r=1.74500134e+00 (|T^5| = 1.55515596e+00) ==> Suspected discontinuity encountered at r=1.75500134e+00 (|T^5| = 1.40450709e+00) ==> Suspected discontinuity encountered at r=1.76500134e+00 (|T^5| = 1.24420146e+00) ==> Suspected discontinuity encountered at r=1.77500134e+00 (|T^5| = 1.12177628e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--F ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.01999954e+00 -1.62610324e+00 32 64 none Cutoff separation: 7.19844999e+00 -8.40234111e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -8.40234111e-12 yes 1st-Deriv 1.32426881e-03 ** NO ** 2nd-Deriv -1.28722156e-03 ** NO ** 3rd-Deriv 1.42958031e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.01000,7.19845] at 619 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgF.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgF.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgF.dat") ==> Suspected discontinuity encountered at r=1.02999977e+00 (|T^5| = 1.05145511e+01) ==> Suspected discontinuity encountered at r=1.03999977e+00 (|T^5| = 8.75716826e+00) ==> Suspected discontinuity encountered at r=1.04999977e+00 (|T^5| = 7.30620559e+00) ==> Suspected discontinuity encountered at r=1.05999977e+00 (|T^5| = 6.10608292e+00) ==> Suspected discontinuity encountered at r=1.06999977e+00 (|T^5| = 5.11165338e+00) ==> Suspected discontinuity encountered at r=1.07999977e+00 (|T^5| = 4.28621509e+00) ==> Suspected discontinuity encountered at r=1.08999977e+00 (|T^5| = 3.59988659e+00) ==> Suspected discontinuity encountered at r=1.09999977e+00 (|T^5| = 3.02823673e+00) ==> Suspected discontinuity encountered at r=1.10999977e+00 (|T^5| = 2.55134629e+00) ==> Suspected discontinuity encountered at r=1.11999977e+00 (|T^5| = 2.15282974e+00) ==> Suspected discontinuity encountered at r=1.12999977e+00 (|T^5| = 1.81930310e+00) ==> Suspected discontinuity encountered at r=1.13999977e+00 (|T^5| = 1.53970071e+00) ==> Suspected discontinuity encountered at r=1.14999977e+00 (|T^5| = 1.30497184e+00) ==> Suspected discontinuity encountered at r=1.15999977e+00 (|T^5| = 1.10759686e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgF.dat") ==> Suspected discontinuity encountered at r=1.02999977e+00 (|T^5| = 1.93225413e+02) ==> Suspected discontinuity encountered at r=1.03999977e+00 (|T^5| = 1.59414135e+02) ==> Suspected discontinuity encountered at r=1.04999977e+00 (|T^5| = 1.31693774e+02) ==> Suspected discontinuity encountered at r=1.05999977e+00 (|T^5| = 1.09091807e+02) ==> Suspected discontinuity encountered at r=1.06999977e+00 (|T^5| = 9.04205044e+01) ==> Suspected discontinuity encountered at r=1.07999977e+00 (|T^5| = 7.51563950e+01) ==> Suspected discontinuity encountered at r=1.08999977e+00 (|T^5| = 6.25273999e+01) ==> Suspected discontinuity encountered at r=1.09999977e+00 (|T^5| = 5.21330016e+01) ==> Suspected discontinuity encountered at r=1.10999977e+00 (|T^5| = 4.35222402e+01) ==> Suspected discontinuity encountered at r=1.11999977e+00 (|T^5| = 3.64033514e+01) ==> Suspected discontinuity encountered at r=1.12999977e+00 (|T^5| = 3.04925865e+01) ==> Suspected discontinuity encountered at r=1.13999977e+00 (|T^5| = 2.55737087e+01) ==> Suspected discontinuity encountered at r=1.14999977e+00 (|T^5| = 2.15011770e+01) ==> Suspected discontinuity encountered at r=1.15999977e+00 (|T^5| = 1.80796859e+01) ==> Suspected discontinuity encountered at r=1.16999977e+00 (|T^5| = 1.52450836e+01) ==> Suspected discontinuity encountered at r=1.17999977e+00 (|T^5| = 1.28598220e+01) ==> Suspected discontinuity encountered at r=1.18999977e+00 (|T^5| = 1.08754984e+01) ==> Suspected discontinuity encountered at r=1.19999977e+00 (|T^5| = 9.19454964e+00) ==> Suspected discontinuity encountered at r=1.20999977e+00 (|T^5| = 7.80294232e+00) ==> Suspected discontinuity encountered at r=1.21999977e+00 (|T^5| = 6.61361706e+00) ==> Suspected discontinuity encountered at r=1.22999977e+00 (|T^5| = 5.62474546e+00) ==> Suspected discontinuity encountered at r=1.23999977e+00 (|T^5| = 4.78456539e+00) ==> Suspected discontinuity encountered at r=1.24999977e+00 (|T^5| = 4.07609103e+00) ==> Suspected discontinuity encountered at r=1.25999977e+00 (|T^5| = 3.47746455e+00) ==> Suspected discontinuity encountered at r=1.26999977e+00 (|T^5| = 2.97102360e+00) ==> Suspected discontinuity encountered at r=1.27999977e+00 (|T^5| = 2.53938855e+00) ==> Suspected discontinuity encountered at r=1.28999977e+00 (|T^5| = 2.17493587e+00) ==> Suspected discontinuity encountered at r=1.29999977e+00 (|T^5| = 1.86524320e+00) ==> Suspected discontinuity encountered at r=1.30999977e+00 (|T^5| = 1.59905292e+00) ==> Suspected discontinuity encountered at r=1.31999977e+00 (|T^5| = 1.37573792e+00) ==> Suspected discontinuity encountered at r=1.32999977e+00 (|T^5| = 1.18200993e+00) ==> Suspected discontinuity encountered at r=1.33999977e+00 (|T^5| = 1.01915293e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--Fe ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.77000062e+00 -1.39649385e+00 32 64 none Cutoff separation: 9.87114499e+00 -5.18155744e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -5.18155744e-12 yes 1st-Deriv 8.29351937e-04 ** NO ** 2nd-Deriv -5.87878367e-04 ** NO ** 3rd-Deriv 4.76117542e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.38500,9.87114] at 849 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgFe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgFe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgFe.dat") ==> Suspected discontinuity encountered at r=1.40500031e+00 (|T^5| = 1.11801864e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgFe.dat") ==> Suspected discontinuity encountered at r=1.40500031e+00 (|T^5| = 1.51089002e+01) ==> Suspected discontinuity encountered at r=1.41500031e+00 (|T^5| = 1.30667213e+01) ==> Suspected discontinuity encountered at r=1.42500031e+00 (|T^5| = 1.13781137e+01) ==> Suspected discontinuity encountered at r=1.43500031e+00 (|T^5| = 9.89832290e+00) ==> Suspected discontinuity encountered at r=1.44500031e+00 (|T^5| = 8.60655528e+00) ==> Suspected discontinuity encountered at r=1.45500031e+00 (|T^5| = 7.51233104e+00) ==> Suspected discontinuity encountered at r=1.46500031e+00 (|T^5| = 6.53616744e+00) ==> Suspected discontinuity encountered at r=1.47500031e+00 (|T^5| = 5.73319401e+00) ==> Suspected discontinuity encountered at r=1.48500031e+00 (|T^5| = 4.98644760e+00) ==> Suspected discontinuity encountered at r=1.49500031e+00 (|T^5| = 4.37099199e+00) ==> Suspected discontinuity encountered at r=1.50500031e+00 (|T^5| = 3.82746381e+00) ==> Suspected discontinuity encountered at r=1.51500031e+00 (|T^5| = 3.35558317e+00) ==> Suspected discontinuity encountered at r=1.52500031e+00 (|T^5| = 2.93471150e+00) ==> Suspected discontinuity encountered at r=1.53500031e+00 (|T^5| = 2.58546425e+00) ==> Suspected discontinuity encountered at r=1.54500031e+00 (|T^5| = 2.26372393e+00) ==> Suspected discontinuity encountered at r=1.55500031e+00 (|T^5| = 1.99820947e+00) ==> Suspected discontinuity encountered at r=1.56500031e+00 (|T^5| = 1.74808316e+00) ==> Suspected discontinuity encountered at r=1.57500031e+00 (|T^5| = 1.55120477e+00) ==> Suspected discontinuity encountered at r=1.58500031e+00 (|T^5| = 1.35679315e+00) ==> Suspected discontinuity encountered at r=1.59500031e+00 (|T^5| = 1.20339097e+00) ==> Suspected discontinuity encountered at r=1.60500031e+00 (|T^5| = 1.05970209e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--Fl ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.88000190e+00 -1.12823863e+00 34 68 none Cutoff separation: 1.02631500e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 6.44445091e-04 ** NO ** 2nd-Deriv -4.39370972e-04 ** NO ** 3rd-Deriv 3.42027837e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.44000,10.26315] at 883 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgFl.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgFl.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgFl.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgFl.dat") ==> Suspected discontinuity encountered at r=1.46000095e+00 (|T^5| = 9.03495565e+00) ==> Suspected discontinuity encountered at r=1.47000095e+00 (|T^5| = 7.90141101e+00) ==> Suspected discontinuity encountered at r=1.48000095e+00 (|T^5| = 6.87575459e+00) ==> Suspected discontinuity encountered at r=1.49000095e+00 (|T^5| = 6.03742056e+00) ==> Suspected discontinuity encountered at r=1.50000095e+00 (|T^5| = 5.26040091e+00) ==> Suspected discontinuity encountered at r=1.51000095e+00 (|T^5| = 4.62720024e+00) ==> Suspected discontinuity encountered at r=1.52000095e+00 (|T^5| = 4.04008424e+00) ==> Suspected discontinuity encountered at r=1.53000095e+00 (|T^5| = 3.56131444e+00) ==> Suspected discontinuity encountered at r=1.54000095e+00 (|T^5| = 3.10843827e+00) ==> Suspected discontinuity encountered at r=1.55000095e+00 (|T^5| = 2.74558154e+00) ==> Suspected discontinuity encountered at r=1.56000095e+00 (|T^5| = 2.41700178e+00) ==> Suspected discontinuity encountered at r=1.57000095e+00 (|T^5| = 2.11353157e+00) ==> Suspected discontinuity encountered at r=1.58000095e+00 (|T^5| = 1.87251025e+00) ==> Suspected discontinuity encountered at r=1.59000095e+00 (|T^5| = 1.65203557e+00) ==> Suspected discontinuity encountered at r=1.60000095e+00 (|T^5| = 1.45251346e+00) ==> Suspected discontinuity encountered at r=1.61000095e+00 (|T^5| = 1.28631596e+00) ==> Suspected discontinuity encountered at r=1.62000095e+00 (|T^5| = 1.13274147e+00) ==> Suspected discontinuity encountered at r=1.63000095e+00 (|T^5| = 1.00821897e+00) ==> Suspected discontinuity encountered at r=1.02300009e+01 (|T^5| = 6.59166759e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--Fm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.12000113e+00 -1.04631118e+00 33 66 none Cutoff separation: 1.11184000e+01 -1.80934412e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.80934412e-12 yes 1st-Deriv 5.51679270e-04 ** NO ** 2nd-Deriv -3.47184651e-04 ** NO ** 3rd-Deriv 2.49639016e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.56000,11.11840] at 956 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgFm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgFm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgFm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgFm.dat") ==> Suspected discontinuity encountered at r=1.58000056e+00 (|T^5| = 4.52494061e+00) ==> Suspected discontinuity encountered at r=1.59000056e+00 (|T^5| = 3.99805189e+00) ==> Suspected discontinuity encountered at r=1.60000056e+00 (|T^5| = 3.53165645e+00) ==> Suspected discontinuity encountered at r=1.61000056e+00 (|T^5| = 3.10808092e+00) ==> Suspected discontinuity encountered at r=1.62000056e+00 (|T^5| = 2.75868911e+00) ==> Suspected discontinuity encountered at r=1.63000056e+00 (|T^5| = 2.43242810e+00) ==> Suspected discontinuity encountered at r=1.64000056e+00 (|T^5| = 2.15453003e+00) ==> Suspected discontinuity encountered at r=1.65000056e+00 (|T^5| = 1.91321264e+00) ==> Suspected discontinuity encountered at r=1.66000056e+00 (|T^5| = 1.68716892e+00) ==> Suspected discontinuity encountered at r=1.67000056e+00 (|T^5| = 1.50564168e+00) ==> Suspected discontinuity encountered at r=1.68000056e+00 (|T^5| = 1.32732135e+00) ==> Suspected discontinuity encountered at r=1.69000056e+00 (|T^5| = 1.18898805e+00) ==> Suspected discontinuity encountered at r=1.70000056e+00 (|T^5| = 1.04315600e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--Fr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.05000021e+00 -7.85758236e-01 34 68 none Cutoff separation: 1.44325500e+01 -7.04810559e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -7.04810559e-13 yes 1st-Deriv 3.19161929e-04 ** NO ** 2nd-Deriv -1.54733432e-04 ** NO ** 3rd-Deriv 8.57107561e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [2.02500,14.43255] at 1241 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgFr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgFr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgFr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgFr.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ag--Ga ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.67000047e+00 -1.32372505e+00 32 64 none Cutoff separation: 9.51478500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 8.15579182e-04 ** NO ** 2nd-Deriv -5.99807802e-04 ** NO ** 3rd-Deriv 5.03739798e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.33500,9.51479] at 818 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgGa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgGa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgGa.dat") ==> Suspected discontinuity encountered at r=1.35500023e+00 (|T^5| = 1.35406450e+00) ==> Suspected discontinuity encountered at r=1.36500023e+00 (|T^5| = 1.17800467e+00) ==> Suspected discontinuity encountered at r=1.37500023e+00 (|T^5| = 1.02586682e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgGa.dat") ==> Suspected discontinuity encountered at r=1.35500023e+00 (|T^5| = 1.89284907e+01) ==> Suspected discontinuity encountered at r=1.36500023e+00 (|T^5| = 1.63399895e+01) ==> Suspected discontinuity encountered at r=1.37500023e+00 (|T^5| = 1.41475859e+01) ==> Suspected discontinuity encountered at r=1.38500023e+00 (|T^5| = 1.22227945e+01) ==> Suspected discontinuity encountered at r=1.39500023e+00 (|T^5| = 1.06050608e+01) ==> Suspected discontinuity encountered at r=1.40500023e+00 (|T^5| = 9.18702151e+00) ==> Suspected discontinuity encountered at r=1.41500023e+00 (|T^5| = 7.98337553e+00) ==> Suspected discontinuity encountered at r=1.42500023e+00 (|T^5| = 6.92613328e+00) ==> Suspected discontinuity encountered at r=1.43500023e+00 (|T^5| = 6.04117798e+00) ==> Suspected discontinuity encountered at r=1.44500023e+00 (|T^5| = 5.24026540e+00) ==> Suspected discontinuity encountered at r=1.45500023e+00 (|T^5| = 4.58264445e+00) ==> Suspected discontinuity encountered at r=1.46500023e+00 (|T^5| = 3.98928113e+00) ==> Suspected discontinuity encountered at r=1.47500023e+00 (|T^5| = 3.48734930e+00) ==> Suspected discontinuity encountered at r=1.48500023e+00 (|T^5| = 3.04312362e+00) ==> Suspected discontinuity encountered at r=1.49500023e+00 (|T^5| = 2.66616706e+00) ==> Suspected discontinuity encountered at r=1.50500023e+00 (|T^5| = 2.33021704e+00) ==> Suspected discontinuity encountered at r=1.51500023e+00 (|T^5| = 2.04718534e+00) ==> Suspected discontinuity encountered at r=1.52500023e+00 (|T^5| = 1.78797544e+00) ==> Suspected discontinuity encountered at r=1.53500023e+00 (|T^5| = 1.57715681e+00) ==> Suspected discontinuity encountered at r=1.54500023e+00 (|T^5| = 1.38008991e+00) ==> Suspected discontinuity encountered at r=1.55500023e+00 (|T^5| = 1.21588734e+00) ==> Suspected discontinuity encountered at r=1.56500023e+00 (|T^5| = 1.06812880e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--Gd ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.41000042e+00 -1.85930359e+00 33 66 none Cutoff separation: 1.21518500e+01 -4.75682319e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -4.75682319e-12 yes 1st-Deriv 8.96960790e-04 ** NO ** 2nd-Deriv -5.16472504e-04 ** NO ** 3rd-Deriv 3.39780957e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.70500,12.15185] at 1045 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgGd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgGd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgGd.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgGd.dat") ==> Suspected discontinuity encountered at r=1.72500021e+00 (|T^5| = 4.06301108e+00) ==> Suspected discontinuity encountered at r=1.73500021e+00 (|T^5| = 3.63698137e+00) ==> Suspected discontinuity encountered at r=1.74500021e+00 (|T^5| = 3.21732087e+00) ==> Suspected discontinuity encountered at r=1.75500021e+00 (|T^5| = 2.89043035e+00) ==> Suspected discontinuity encountered at r=1.76500021e+00 (|T^5| = 2.56125367e+00) ==> Suspected discontinuity encountered at r=1.77500021e+00 (|T^5| = 2.30937459e+00) ==> Suspected discontinuity encountered at r=1.78500021e+00 (|T^5| = 2.03432988e+00) ==> Suspected discontinuity encountered at r=1.79500021e+00 (|T^5| = 1.85706155e+00) ==> Suspected discontinuity encountered at r=1.80500021e+00 (|T^5| = 1.62706792e+00) ==> Suspected discontinuity encountered at r=1.81500021e+00 (|T^5| = 1.48848534e+00) ==> Suspected discontinuity encountered at r=1.82500021e+00 (|T^5| = 1.30156854e+00) ==> Suspected discontinuity encountered at r=1.83500021e+00 (|T^5| = 1.19742780e+00) ==> Suspected discontinuity encountered at r=1.84500021e+00 (|T^5| = 1.05736008e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--Ge ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.65000381e+00 -2.10914056e+00 32 64 none Cutoff separation: 9.44351500e+00 -3.84268702e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -3.84268702e-12 yes 1st-Deriv 1.30930901e-03 ** NO ** 2nd-Deriv -9.70118143e-04 ** NO ** 3rd-Deriv 8.21268527e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.32500,9.44351] at 812 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgGe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgGe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgGe.dat") ==> Suspected discontinuity encountered at r=1.34500191e+00 (|T^5| = 2.26822734e+00) ==> Suspected discontinuity encountered at r=1.35500191e+00 (|T^5| = 1.97125246e+00) ==> Suspected discontinuity encountered at r=1.36500191e+00 (|T^5| = 1.71495018e+00) ==> Suspected discontinuity encountered at r=1.37500191e+00 (|T^5| = 1.49342456e+00) ==> Suspected discontinuity encountered at r=1.38500191e+00 (|T^5| = 1.30188573e+00) ==> Suspected discontinuity encountered at r=1.39500191e+00 (|T^5| = 1.13596874e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgGe.dat") ==> Suspected discontinuity encountered at r=1.34500191e+00 (|T^5| = 3.19829117e+01) ==> Suspected discontinuity encountered at r=1.35500191e+00 (|T^5| = 2.75299690e+01) ==> Suspected discontinuity encountered at r=1.36500191e+00 (|T^5| = 2.38115268e+01) ==> Suspected discontinuity encountered at r=1.37500191e+00 (|T^5| = 2.05883320e+01) ==> Suspected discontinuity encountered at r=1.38500191e+00 (|T^5| = 1.77948952e+01) ==> Suspected discontinuity encountered at r=1.39500191e+00 (|T^5| = 1.54456216e+01) ==> Suspected discontinuity encountered at r=1.40500191e+00 (|T^5| = 1.33555273e+01) ==> Suspected discontinuity encountered at r=1.41500191e+00 (|T^5| = 1.16422589e+01) ==> Suspected discontinuity encountered at r=1.42500191e+00 (|T^5| = 1.00751953e+01) ==> Suspected discontinuity encountered at r=1.43500191e+00 (|T^5| = 8.78856941e+00) ==> Suspected discontinuity encountered at r=1.44500191e+00 (|T^5| = 7.64122562e+00) ==> Suspected discontinuity encountered at r=1.45500191e+00 (|T^5| = 6.66861705e+00) ==> Suspected discontinuity encountered at r=1.46500191e+00 (|T^5| = 5.79556889e+00) ==> Suspected discontinuity encountered at r=1.47500191e+00 (|T^5| = 5.08988222e+00) ==> Suspected discontinuity encountered at r=1.48500191e+00 (|T^5| = 4.42603824e+00) ==> Suspected discontinuity encountered at r=1.49500191e+00 (|T^5| = 3.87882088e+00) ==> Suspected discontinuity encountered at r=1.50500191e+00 (|T^5| = 3.39931093e+00) ==> Suspected discontinuity encountered at r=1.51500191e+00 (|T^5| = 2.96948577e+00) ==> Suspected discontinuity encountered at r=1.52500191e+00 (|T^5| = 2.61459720e+00) ==> Suspected discontinuity encountered at r=1.53500191e+00 (|T^5| = 2.28785509e+00) ==> Suspected discontinuity encountered at r=1.54500191e+00 (|T^5| = 2.01038549e+00) ==> Suspected discontinuity encountered at r=1.55500191e+00 (|T^5| = 1.77386693e+00) ==> Suspected discontinuity encountered at r=1.56500191e+00 (|T^5| = 1.55210046e+00) ==> Suspected discontinuity encountered at r=1.57500191e+00 (|T^5| = 1.37204079e+00) ==> Suspected discontinuity encountered at r=1.58500191e+00 (|T^5| = 1.21050970e+00) ==> Suspected discontinuity encountered at r=1.59500191e+00 (|T^5| = 1.06240190e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--H ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.76000197e+00 -2.71533156e+00 30 60 none Cutoff separation: 6.27191500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.53801238e-03 ** NO ** 2nd-Deriv -2.83157247e-03 ** NO ** 3rd-Deriv 3.60676996e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [0.88000,6.27192] at 540 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgH.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgH.dat") ==> Suspected discontinuity encountered at r=9.00000985e-01 (|T^5| = 2.16619296e+00) ==> Suspected discontinuity encountered at r=9.10000985e-01 (|T^5| = 1.77692174e+00) ==> Suspected discontinuity encountered at r=9.20000985e-01 (|T^5| = 1.46074233e+00) ==> Suspected discontinuity encountered at r=9.30000985e-01 (|T^5| = 1.20335225e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgH.dat") ==> Suspected discontinuity encountered at r=9.00000985e-01 (|T^5| = 4.31445775e+01) ==> Suspected discontinuity encountered at r=9.10000985e-01 (|T^5| = 3.50049828e+01) ==> Suspected discontinuity encountered at r=9.20000985e-01 (|T^5| = 2.84655925e+01) ==> Suspected discontinuity encountered at r=9.30000985e-01 (|T^5| = 2.31993913e+01) ==> Suspected discontinuity encountered at r=9.40000985e-01 (|T^5| = 1.89486151e+01) ==> Suspected discontinuity encountered at r=9.50000985e-01 (|T^5| = 1.55097126e+01) ==> Suspected discontinuity encountered at r=9.60000985e-01 (|T^5| = 1.27214153e+01) ==> Suspected discontinuity encountered at r=9.70000985e-01 (|T^5| = 1.04557019e+01) ==> Suspected discontinuity encountered at r=9.80000985e-01 (|T^5| = 8.61073666e+00) ==> Suspected discontinuity encountered at r=9.90000985e-01 (|T^5| = 7.10520703e+00) ==> Suspected discontinuity encountered at r=1.00000098e+00 (|T^5| = 5.87420459e+00) ==> Suspected discontinuity encountered at r=1.01000098e+00 (|T^5| = 4.86557944e+00) ==> Suspected discontinuity encountered at r=1.02000098e+00 (|T^5| = 4.03760699e+00) ==> Suspected discontinuity encountered at r=1.03000098e+00 (|T^5| = 3.35658395e+00) ==> Suspected discontinuity encountered at r=1.04000098e+00 (|T^5| = 2.79536410e+00) ==> Suspected discontinuity encountered at r=1.05000098e+00 (|T^5| = 2.33204946e+00) ==> Suspected discontinuity encountered at r=1.06000098e+00 (|T^5| = 1.94883508e+00) ==> Suspected discontinuity encountered at r=1.07000098e+00 (|T^5| = 1.63131551e+00) ==> Suspected discontinuity encountered at r=1.08000098e+00 (|T^5| = 1.36778260e+00) ==> Suspected discontinuity encountered at r=1.09000098e+00 (|T^5| = 1.14866107e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgH.dat") ==> Suspected discontinuity encountered at r=9.00000985e-01 (|T^5| = 9.07006701e+02) ==> Suspected discontinuity encountered at r=9.10000985e-01 (|T^5| = 7.27871166e+02) ==> Suspected discontinuity encountered at r=9.20000985e-01 (|T^5| = 5.85501675e+02) ==> Suspected discontinuity encountered at r=9.30000985e-01 (|T^5| = 4.72052679e+02) ==> Suspected discontinuity encountered at r=9.40000985e-01 (|T^5| = 3.81507335e+02) ==> Suspected discontinuity encountered at r=9.50000985e-01 (|T^5| = 3.08986660e+02) ==> Suspected discontinuity encountered at r=9.60000985e-01 (|T^5| = 2.50812200e+02) ==> Suspected discontinuity encountered at r=9.70000985e-01 (|T^5| = 2.04039928e+02) ==> Suspected discontinuity encountered at r=9.80000985e-01 (|T^5| = 1.66323987e+02) ==> Suspected discontinuity encountered at r=9.90000985e-01 (|T^5| = 1.35856164e+02) ==> Suspected discontinuity encountered at r=1.00000098e+00 (|T^5| = 1.11226535e+02) ==> Suspected discontinuity encountered at r=1.01000098e+00 (|T^5| = 9.12021454e+01) ==> Suspected discontinuity encountered at r=1.02000098e+00 (|T^5| = 7.49519937e+01) ==> Suspected discontinuity encountered at r=1.03000098e+00 (|T^5| = 6.17107511e+01) ==> Suspected discontinuity encountered at r=1.04000098e+00 (|T^5| = 5.08977906e+01) ==> Suspected discontinuity encountered at r=1.05000098e+00 (|T^5| = 4.20662567e+01) ==> Suspected discontinuity encountered at r=1.06000098e+00 (|T^5| = 3.48190597e+01) ==> Suspected discontinuity encountered at r=1.07000098e+00 (|T^5| = 2.88789958e+01) ==> Suspected discontinuity encountered at r=1.08000098e+00 (|T^5| = 2.39897344e+01) ==> Suspected discontinuity encountered at r=1.09000098e+00 (|T^5| = 1.99652204e+01) ==> Suspected discontinuity encountered at r=1.10000098e+00 (|T^5| = 1.66397330e+01) ==> Suspected discontinuity encountered at r=1.11000098e+00 (|T^5| = 1.38928868e+01) ==> Suspected discontinuity encountered at r=1.12000098e+00 (|T^5| = 1.16210537e+01) ==> Suspected discontinuity encountered at r=1.13000098e+00 (|T^5| = 9.72930706e+00) ==> Suspected discontinuity encountered at r=1.14000098e+00 (|T^5| = 8.16477354e+00) ==> Suspected discontinuity encountered at r=1.15000098e+00 (|T^5| = 6.85890118e+00) ==> Suspected discontinuity encountered at r=1.16000098e+00 (|T^5| = 5.76995396e+00) ==> Suspected discontinuity encountered at r=1.17000098e+00 (|T^5| = 4.86337764e+00) ==> Suspected discontinuity encountered at r=1.18000098e+00 (|T^5| = 4.10423836e+00) ==> Suspected discontinuity encountered at r=1.19000098e+00 (|T^5| = 3.46715798e+00) ==> Suspected discontinuity encountered at r=1.20000098e+00 (|T^5| = 2.93493355e+00) ==> Suspected discontinuity encountered at r=1.21000098e+00 (|T^5| = 2.48687905e+00) ==> Suspected discontinuity encountered at r=1.22000098e+00 (|T^5| = 2.11045128e+00) ==> Suspected discontinuity encountered at r=1.23000098e+00 (|T^5| = 1.79294658e+00) ==> Suspected discontinuity encountered at r=1.24000098e+00 (|T^5| = 1.52519519e+00) ==> Suspected discontinuity encountered at r=1.25000098e+00 (|T^5| = 1.30017857e+00) ==> Suspected discontinuity encountered at r=1.26000098e+00 (|T^5| = 1.10827421e+00) ==> Suspected discontinuity encountered at r=6.24000098e+00 (|T^5| = 7.47339345e+01) ----------------------------------------------------------------------------------------------------- DIMER Ag--He ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.73000193e+00 -3.93853454e-02 30 60 none Cutoff separation: 6.16500500e+00 -7.77502994e-14 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -7.77502994e-14 yes 1st-Deriv 3.74518703e-05 ** NO ** 2nd-Deriv -4.25065857e-05 ** NO ** 3rd-Deriv 5.51209950e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [0.86500,6.16500] at 531 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgHe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgHe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgHe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgHe.dat") ==> Suspected discontinuity encountered at r=8.85000963e-01 (|T^5| = 1.49575179e+01) ==> Suspected discontinuity encountered at r=8.95000963e-01 (|T^5| = 1.19591708e+01) ==> Suspected discontinuity encountered at r=9.05000963e-01 (|T^5| = 9.58469184e+00) ==> Suspected discontinuity encountered at r=9.15000963e-01 (|T^5| = 7.70089577e+00) ==> Suspected discontinuity encountered at r=9.25000963e-01 (|T^5| = 6.20167004e+00) ==> Suspected discontinuity encountered at r=9.35000963e-01 (|T^5| = 5.00631184e+00) ==> Suspected discontinuity encountered at r=9.45000963e-01 (|T^5| = 4.05001709e+00) ==> Suspected discontinuity encountered at r=9.55000963e-01 (|T^5| = 3.28390581e+00) ==> Suspected discontinuity encountered at r=9.65000963e-01 (|T^5| = 2.66880528e+00) ==> Suspected discontinuity encountered at r=9.75000963e-01 (|T^5| = 2.17290458e+00) ==> Suspected discontinuity encountered at r=9.85000963e-01 (|T^5| = 1.77345479e+00) ==> Suspected discontinuity encountered at r=9.95000963e-01 (|T^5| = 1.44995116e+00) ==> Suspected discontinuity encountered at r=1.00500096e+00 (|T^5| = 1.18815289e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--Hf ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.20000460e+00 -2.35240109e+00 34 68 none Cutoff separation: 1.14035000e+01 -3.13546845e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -3.13546845e-12 yes 1st-Deriv 1.20931985e-03 ** NO ** 2nd-Deriv -7.42026065e-04 ** NO ** 3rd-Deriv 5.20205849e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.60000,11.40350] at 981 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgHf.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgHf.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgHf.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgHf.dat") ==> Suspected discontinuity encountered at r=1.62000230e+00 (|T^5| = 8.37890405e+00) ==> Suspected discontinuity encountered at r=1.63000230e+00 (|T^5| = 7.43068570e+00) ==> Suspected discontinuity encountered at r=1.64000230e+00 (|T^5| = 6.54886793e+00) ==> Suspected discontinuity encountered at r=1.65000230e+00 (|T^5| = 5.83984712e+00) ==> Suspected discontinuity encountered at r=1.66000230e+00 (|T^5| = 5.12864288e+00) ==> Suspected discontinuity encountered at r=1.67000230e+00 (|T^5| = 4.59710279e+00) ==> Suspected discontinuity encountered at r=1.68000230e+00 (|T^5| = 4.05340576e+00) ==> Suspected discontinuity encountered at r=1.69000230e+00 (|T^5| = 3.58854116e+00) ==> Suspected discontinuity encountered at r=1.70000230e+00 (|T^5| = 3.22157877e+00) ==> Suspected discontinuity encountered at r=1.71000230e+00 (|T^5| = 2.89993976e+00) ==> Suspected discontinuity encountered at r=1.72000230e+00 (|T^5| = 2.45261545e+00) ==> Suspected discontinuity encountered at r=1.73000230e+00 (|T^5| = 2.30502491e+00) ==> Suspected discontinuity encountered at r=1.74000230e+00 (|T^5| = 2.02179564e+00) ==> Suspected discontinuity encountered at r=1.75000230e+00 (|T^5| = 1.78031278e+00) ==> Suspected discontinuity encountered at r=1.76000230e+00 (|T^5| = 1.61284259e+00) ==> Suspected discontinuity encountered at r=1.77000230e+00 (|T^5| = 1.44061047e+00) ==> Suspected discontinuity encountered at r=1.78000230e+00 (|T^5| = 1.26850036e+00) ==> Suspected discontinuity encountered at r=1.79000230e+00 (|T^5| = 1.14935855e+00) ==> Suspected discontinuity encountered at r=1.80000230e+00 (|T^5| = 1.03380450e+00) ==> Suspected discontinuity encountered at r=1.13700023e+01 (|T^5| = 8.05314543e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--Hg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.77000062e+00 -2.73451959e-01 32 64 none Cutoff separation: 9.87114499e+00 -1.01461748e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.01461748e-12 yes 1st-Deriv 1.62398074e-04 ** NO ** 2nd-Deriv -1.15114357e-04 ** NO ** 3rd-Deriv 9.32301090e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.38500,9.87114] at 849 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgHg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgHg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgHg.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgHg.dat") ==> Suspected discontinuity encountered at r=1.40500031e+00 (|T^5| = 2.95786486e+00) ==> Suspected discontinuity encountered at r=1.41500031e+00 (|T^5| = 2.55858182e+00) ==> Suspected discontinuity encountered at r=1.42500031e+00 (|T^5| = 2.22824190e+00) ==> Suspected discontinuity encountered at r=1.43500031e+00 (|T^5| = 1.93802092e+00) ==> Suspected discontinuity encountered at r=1.44500031e+00 (|T^5| = 1.68545733e+00) ==> Suspected discontinuity encountered at r=1.45500031e+00 (|T^5| = 1.47069423e+00) ==> Suspected discontinuity encountered at r=1.46500031e+00 (|T^5| = 1.28038841e+00) ==> Suspected discontinuity encountered at r=1.47500031e+00 (|T^5| = 1.12215908e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--Ho ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.37000148e+00 -1.06592835e+00 33 66 none Cutoff separation: 1.20093000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 5.20328896e-04 ** NO ** 2nd-Deriv -3.03169281e-04 ** NO ** 3rd-Deriv 2.01754759e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.68500,12.00930] at 1033 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgHo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgHo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgHo.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgHo.dat") ==> Suspected discontinuity encountered at r=1.70500074e+00 (|T^5| = 2.59453641e+00) ==> Suspected discontinuity encountered at r=1.71500074e+00 (|T^5| = 2.23245944e+00) ==> Suspected discontinuity encountered at r=1.72500074e+00 (|T^5| = 2.02625778e+00) ==> Suspected discontinuity encountered at r=1.73500074e+00 (|T^5| = 1.80342753e+00) ==> Suspected discontinuity encountered at r=1.74500074e+00 (|T^5| = 1.60596970e+00) ==> Suspected discontinuity encountered at r=1.75500074e+00 (|T^5| = 1.43617076e+00) ==> Suspected discontinuity encountered at r=1.76500074e+00 (|T^5| = 1.27167540e+00) ==> Suspected discontinuity encountered at r=1.77500074e+00 (|T^5| = 1.15231359e+00) ==> Suspected discontinuity encountered at r=1.78500074e+00 (|T^5| = 1.01614959e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--Hs ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.79000289e+00 -2.51328152e+00 34 68 none Cutoff separation: 9.94241500e+00 -5.22367262e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -5.22367262e-12 yes 1st-Deriv 1.48190107e-03 ** NO ** 2nd-Deriv -1.04290193e-03 ** NO ** 3rd-Deriv 8.38582551e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.39500,9.94241] at 855 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgHs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgHs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgHs.dat") ==> Suspected discontinuity encountered at r=1.41500145e+00 (|T^5| = 1.91779933e+00) ==> Suspected discontinuity encountered at r=1.42500145e+00 (|T^5| = 1.67825389e+00) ==> Suspected discontinuity encountered at r=1.43500145e+00 (|T^5| = 1.47001326e+00) ==> Suspected discontinuity encountered at r=1.44500145e+00 (|T^5| = 1.28874641e+00) ==> Suspected discontinuity encountered at r=1.45500145e+00 (|T^5| = 1.13089118e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgHs.dat") ==> Suspected discontinuity encountered at r=1.41500145e+00 (|T^5| = 2.57285859e+01) ==> Suspected discontinuity encountered at r=1.42500145e+00 (|T^5| = 2.22512379e+01) ==> Suspected discontinuity encountered at r=1.43500145e+00 (|T^5| = 1.94414577e+01) ==> Suspected discontinuity encountered at r=1.44500145e+00 (|T^5| = 1.69064207e+01) ==> Suspected discontinuity encountered at r=1.45500145e+00 (|T^5| = 1.47079432e+01) ==> Suspected discontinuity encountered at r=1.46500145e+00 (|T^5| = 1.28525940e+01) ==> Suspected discontinuity encountered at r=1.47500145e+00 (|T^5| = 1.12277294e+01) ==> Suspected discontinuity encountered at r=1.48500145e+00 (|T^5| = 9.79556251e+00) ==> Suspected discontinuity encountered at r=1.49500145e+00 (|T^5| = 8.56978146e+00) ==> Suspected discontinuity encountered at r=1.50500145e+00 (|T^5| = 7.51714663e+00) ==> Suspected discontinuity encountered at r=1.51500145e+00 (|T^5| = 6.57252493e+00) ==> Suspected discontinuity encountered at r=1.52500145e+00 (|T^5| = 5.76941735e+00) ==> Suspected discontinuity encountered at r=1.53500145e+00 (|T^5| = 5.06549432e+00) ==> Suspected discontinuity encountered at r=1.54500145e+00 (|T^5| = 4.44451651e+00) ==> Suspected discontinuity encountered at r=1.55500145e+00 (|T^5| = 3.91943653e+00) ==> Suspected discontinuity encountered at r=1.56500145e+00 (|T^5| = 3.43231115e+00) ==> Suspected discontinuity encountered at r=1.57500145e+00 (|T^5| = 3.03999881e+00) ==> Suspected discontinuity encountered at r=1.58500145e+00 (|T^5| = 2.66350715e+00) ==> Suspected discontinuity encountered at r=1.59500145e+00 (|T^5| = 2.36287263e+00) ==> Suspected discontinuity encountered at r=1.60500145e+00 (|T^5| = 2.07699020e+00) ==> Suspected discontinuity encountered at r=1.61500145e+00 (|T^5| = 1.83805633e+00) ==> Suspected discontinuity encountered at r=1.62500145e+00 (|T^5| = 1.62636687e+00) ==> Suspected discontinuity encountered at r=1.63500145e+00 (|T^5| = 1.43746473e+00) ==> Suspected discontinuity encountered at r=1.64500145e+00 (|T^5| = 1.26834596e+00) ==> Suspected discontinuity encountered at r=1.65500145e+00 (|T^5| = 1.13681923e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--I ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.84000297e+00 -1.59205871e+00 34 68 none Cutoff separation: 1.01205950e+01 -5.20920069e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -5.20920069e-12 yes 1st-Deriv 9.22195244e-04 ** NO ** 2nd-Deriv -6.37577494e-04 ** NO ** 3rd-Deriv 5.03641108e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.42000,10.12059] at 871 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgI.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgI.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgI.dat") ==> Suspected discontinuity encountered at r=1.44000148e+00 (|T^5| = 1.07899571e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgI.dat") ==> Suspected discontinuity encountered at r=1.44000148e+00 (|T^5| = 1.42148145e+01) ==> Suspected discontinuity encountered at r=1.45000148e+00 (|T^5| = 1.23577722e+01) ==> Suspected discontinuity encountered at r=1.46000148e+00 (|T^5| = 1.07957694e+01) ==> Suspected discontinuity encountered at r=1.47000148e+00 (|T^5| = 9.39686060e+00) ==> Suspected discontinuity encountered at r=1.48000148e+00 (|T^5| = 8.23103160e+00) ==> Suspected discontinuity encountered at r=1.49000148e+00 (|T^5| = 7.17701824e+00) ==> Suspected discontinuity encountered at r=1.50000148e+00 (|T^5| = 6.30407532e+00) ==> Suspected discontinuity encountered at r=1.51000148e+00 (|T^5| = 5.49241208e+00) ==> Suspected discontinuity encountered at r=1.52000148e+00 (|T^5| = 4.83997333e+00) ==> Suspected discontinuity encountered at r=1.53000148e+00 (|T^5| = 4.23699848e+00) ==> Suspected discontinuity encountered at r=1.54000148e+00 (|T^5| = 3.71313281e+00) ==> Suspected discontinuity encountered at r=1.55000148e+00 (|T^5| = 3.28142374e+00) ==> Suspected discontinuity encountered at r=1.56000148e+00 (|T^5| = 2.86449799e+00) ==> Suspected discontinuity encountered at r=1.57000148e+00 (|T^5| = 2.54134908e+00) ==> Suspected discontinuity encountered at r=1.58000148e+00 (|T^5| = 2.22858306e+00) ==> Suspected discontinuity encountered at r=1.59000148e+00 (|T^5| = 1.96169238e+00) ==> Suspected discontinuity encountered at r=1.60000148e+00 (|T^5| = 1.74216081e+00) ==> Suspected discontinuity encountered at r=1.61000148e+00 (|T^5| = 1.53330820e+00) ==> Suspected discontinuity encountered at r=1.62000148e+00 (|T^5| = 1.34914186e+00) ==> Suspected discontinuity encountered at r=1.63000148e+00 (|T^5| = 1.20237154e+00) ==> Suspected discontinuity encountered at r=1.64000148e+00 (|T^5| = 1.06006465e+00) ==> Suspected discontinuity encountered at r=1.00900015e+01 (|T^5| = 4.68271633e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--In ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.87000077e+00 -1.15579456e+00 34 69 none Cutoff separation: 1.02275000e+01 -5.82438221e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -5.82438221e-12 yes 1st-Deriv 6.62490510e-04 ** NO ** 2nd-Deriv -4.53238006e-04 ** NO ** 3rd-Deriv 3.54283618e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.43500,10.22750] at 880 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgIn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgIn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgIn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgIn.dat") ==> Suspected discontinuity encountered at r=1.45500038e+00 (|T^5| = 9.51425513e+00) ==> Suspected discontinuity encountered at r=1.46500038e+00 (|T^5| = 8.29042159e+00) ==> Suspected discontinuity encountered at r=1.47500038e+00 (|T^5| = 7.24474878e+00) ==> Suspected discontinuity encountered at r=1.48500038e+00 (|T^5| = 6.33120639e+00) ==> Suspected discontinuity encountered at r=1.49500038e+00 (|T^5| = 5.53302311e+00) ==> Suspected discontinuity encountered at r=1.50500038e+00 (|T^5| = 4.85169659e+00) ==> Suspected discontinuity encountered at r=1.51500038e+00 (|T^5| = 4.24633245e+00) ==> Suspected discontinuity encountered at r=1.52500038e+00 (|T^5| = 3.72350067e+00) ==> Suspected discontinuity encountered at r=1.53500038e+00 (|T^5| = 3.26953511e+00) ==> Suspected discontinuity encountered at r=1.54500038e+00 (|T^5| = 2.87797101e+00) ==> Suspected discontinuity encountered at r=1.55500038e+00 (|T^5| = 2.51449671e+00) ==> Suspected discontinuity encountered at r=1.56500038e+00 (|T^5| = 2.23600768e+00) ==> Suspected discontinuity encountered at r=1.57500038e+00 (|T^5| = 1.94677723e+00) ==> Suspected discontinuity encountered at r=1.58500038e+00 (|T^5| = 1.73182071e+00) ==> Suspected discontinuity encountered at r=1.59500038e+00 (|T^5| = 1.51687112e+00) ==> Suspected discontinuity encountered at r=1.60500038e+00 (|T^5| = 1.34719493e+00) ==> Suspected discontinuity encountered at r=1.61500038e+00 (|T^5| = 1.18367989e+00) ==> Suspected discontinuity encountered at r=1.62500038e+00 (|T^5| = 1.05060925e+00) ==> Suspected discontinuity encountered at r=1.01950004e+01 (|T^5| = 1.28466547e+01) ----------------------------------------------------------------------------------------------------- DIMER Ag--Ir ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.85999963e+00 -2.46919501e+00 34 68 none Cutoff separation: 1.01918500e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.42027756e-03 ** NO ** 2nd-Deriv -9.75143654e-04 ** NO ** 3rd-Deriv 7.64520173e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.43000,10.19185] at 877 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgIr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgIr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgIr.dat") ==> Suspected discontinuity encountered at r=1.44999981e+00 (|T^5| = 1.59685260e+00) ==> Suspected discontinuity encountered at r=1.45999981e+00 (|T^5| = 1.40188119e+00) ==> Suspected discontinuity encountered at r=1.46999981e+00 (|T^5| = 1.23180477e+00) ==> Suspected discontinuity encountered at r=1.47999981e+00 (|T^5| = 1.08327216e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgIr.dat") ==> Suspected discontinuity encountered at r=1.44999981e+00 (|T^5| = 2.08557754e+01) ==> Suspected discontinuity encountered at r=1.45999981e+00 (|T^5| = 1.81838618e+01) ==> Suspected discontinuity encountered at r=1.46999981e+00 (|T^5| = 1.59020852e+01) ==> Suspected discontinuity encountered at r=1.47999981e+00 (|T^5| = 1.38461418e+01) ==> Suspected discontinuity encountered at r=1.48999981e+00 (|T^5| = 1.21379249e+01) ==> Suspected discontinuity encountered at r=1.49999981e+00 (|T^5| = 1.06166465e+01) ==> Suspected discontinuity encountered at r=1.50999981e+00 (|T^5| = 9.28628239e+00) ==> Suspected discontinuity encountered at r=1.51999981e+00 (|T^5| = 8.15110942e+00) ==> Suspected discontinuity encountered at r=1.52999981e+00 (|T^5| = 7.14980852e+00) ==> Suspected discontinuity encountered at r=1.53999981e+00 (|T^5| = 6.28316612e+00) ==> Suspected discontinuity encountered at r=1.54999981e+00 (|T^5| = 5.50418507e+00) ==> Suspected discontinuity encountered at r=1.55999981e+00 (|T^5| = 4.87093236e+00) ==> Suspected discontinuity encountered at r=1.56999981e+00 (|T^5| = 4.25821415e+00) ==> Suspected discontinuity encountered at r=1.57999981e+00 (|T^5| = 3.77099278e+00) ==> Suspected discontinuity encountered at r=1.58999981e+00 (|T^5| = 3.31853295e+00) ==> Suspected discontinuity encountered at r=1.59999981e+00 (|T^5| = 2.92601475e+00) ==> Suspected discontinuity encountered at r=1.60999981e+00 (|T^5| = 2.58810797e+00) ==> Suspected discontinuity encountered at r=1.61999981e+00 (|T^5| = 2.28978873e+00) ==> Suspected discontinuity encountered at r=1.62999981e+00 (|T^5| = 2.01490329e+00) ==> Suspected discontinuity encountered at r=1.63999981e+00 (|T^5| = 1.79176118e+00) ==> Suspected discontinuity encountered at r=1.64999981e+00 (|T^5| = 1.58778430e+00) ==> Suspected discontinuity encountered at r=1.65999981e+00 (|T^5| = 1.40074757e+00) ==> Suspected discontinuity encountered at r=1.66999981e+00 (|T^5| = 1.25056447e+00) ==> Suspected discontinuity encountered at r=1.67999981e+00 (|T^5| = 1.10528195e+00) ==> Suspected discontinuity encountered at r=1.01599998e+01 (|T^5| = 2.23989215e+01) ----------------------------------------------------------------------------------------------------- DIMER Ag--K ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.48000276e+00 -9.53183719e-01 33 66 none Cutoff separation: 1.24013000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 4.50585278e-04 ** NO ** 2nd-Deriv -2.54230948e-04 ** NO ** 3rd-Deriv 1.63878227e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.74000,12.40130] at 1067 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgK.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgK.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgK.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgK.dat") ==> Suspected discontinuity encountered at r=1.76000138e+00 (|T^5| = 1.76836274e+00) ==> Suspected discontinuity encountered at r=1.77000138e+00 (|T^5| = 1.61856569e+00) ==> Suspected discontinuity encountered at r=1.78000138e+00 (|T^5| = 1.39527163e+00) ==> Suspected discontinuity encountered at r=1.79000138e+00 (|T^5| = 1.28598993e+00) ==> Suspected discontinuity encountered at r=1.80000138e+00 (|T^5| = 1.12367401e+00) ==> Suspected discontinuity encountered at r=1.81000138e+00 (|T^5| = 1.03132366e+00) ==> Suspected discontinuity encountered at r=1.23700014e+01 (|T^5| = 4.01548322e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--Kr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.61000488e+00 -1.68910001e-01 32 64 none Cutoff separation: 9.30097000e+00 -1.15931190e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.15931190e-13 yes 1st-Deriv 1.06463057e-04 ** NO ** 2nd-Deriv -8.00915751e-05 ** NO ** 3rd-Deriv 6.88418969e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.30500,9.30097] at 800 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgKr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgKr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgKr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgKr.dat") ==> Suspected discontinuity encountered at r=1.32500244e+00 (|T^5| = 2.87148777e+00) ==> Suspected discontinuity encountered at r=1.33500244e+00 (|T^5| = 2.47376049e+00) ==> Suspected discontinuity encountered at r=1.34500244e+00 (|T^5| = 2.13342133e+00) ==> Suspected discontinuity encountered at r=1.35500244e+00 (|T^5| = 1.83629125e+00) ==> Suspected discontinuity encountered at r=1.36500244e+00 (|T^5| = 1.58986799e+00) ==> Suspected discontinuity encountered at r=1.37500244e+00 (|T^5| = 1.37203385e+00) ==> Suspected discontinuity encountered at r=1.38500244e+00 (|T^5| = 1.18904192e+00) ==> Suspected discontinuity encountered at r=1.39500244e+00 (|T^5| = 1.02820530e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--La ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.52000170e+00 -2.02872084e+00 33 66 none Cutoff separation: 1.25438500e+01 -3.02286841e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -3.02286841e-13 yes 1st-Deriv 9.48106054e-04 ** NO ** 2nd-Deriv -5.28861820e-04 ** NO ** 3rd-Deriv 3.37058747e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.76000,12.54385] at 1079 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgLa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgLa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgLa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgLa.dat") ==> Suspected discontinuity encountered at r=1.78000085e+00 (|T^5| = 3.48913465e+00) ==> Suspected discontinuity encountered at r=1.79000085e+00 (|T^5| = 3.10074540e+00) ==> Suspected discontinuity encountered at r=1.80000085e+00 (|T^5| = 2.76153588e+00) ==> Suspected discontinuity encountered at r=1.81000085e+00 (|T^5| = 2.49232166e+00) ==> Suspected discontinuity encountered at r=1.82000085e+00 (|T^5| = 2.22388681e+00) ==> Suspected discontinuity encountered at r=1.83000085e+00 (|T^5| = 2.00420268e+00) ==> Suspected discontinuity encountered at r=1.84000085e+00 (|T^5| = 1.78359068e+00) ==> Suspected discontinuity encountered at r=1.85000085e+00 (|T^5| = 1.59560386e+00) ==> Suspected discontinuity encountered at r=1.86000085e+00 (|T^5| = 1.45817764e+00) ==> Suspected discontinuity encountered at r=1.87000085e+00 (|T^5| = 1.30124620e+00) ==> Suspected discontinuity encountered at r=1.88000085e+00 (|T^5| = 1.13863659e+00) ==> Suspected discontinuity encountered at r=1.89000085e+00 (|T^5| = 1.07579737e+00) ==> Suspected discontinuity encountered at r=1.25100008e+01 (|T^5| = 3.43393098e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--Li ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.73000169e+00 -1.31466981e+00 32 64 none Cutoff separation: 9.72860000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 7.92200103e-04 ** NO ** 2nd-Deriv -5.69816945e-04 ** NO ** 3rd-Deriv 4.68011799e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.36500,9.72860] at 837 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgLi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgLi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgLi.dat") ==> Suspected discontinuity encountered at r=1.38500084e+00 (|T^5| = 1.15973171e+00) ==> Suspected discontinuity encountered at r=1.39500084e+00 (|T^5| = 1.01195019e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgLi.dat") ==> Suspected discontinuity encountered at r=1.38500084e+00 (|T^5| = 1.58736404e+01) ==> Suspected discontinuity encountered at r=1.39500084e+00 (|T^5| = 1.37440799e+01) ==> Suspected discontinuity encountered at r=1.40500084e+00 (|T^5| = 1.19076184e+01) ==> Suspected discontinuity encountered at r=1.41500084e+00 (|T^5| = 1.03644709e+01) ==> Suspected discontinuity encountered at r=1.42500084e+00 (|T^5| = 8.97326657e+00) ==> Suspected discontinuity encountered at r=1.43500084e+00 (|T^5| = 7.83848218e+00) ==> Suspected discontinuity encountered at r=1.44500084e+00 (|T^5| = 6.79495811e+00) ==> Suspected discontinuity encountered at r=1.45500084e+00 (|T^5| = 5.94035585e+00) ==> Suspected discontinuity encountered at r=1.46500084e+00 (|T^5| = 5.18040472e+00) ==> Suspected discontinuity encountered at r=1.47500084e+00 (|T^5| = 4.51122357e+00) ==> Suspected discontinuity encountered at r=1.48500084e+00 (|T^5| = 3.95814978e+00) ==> Suspected discontinuity encountered at r=1.49500084e+00 (|T^5| = 3.44904082e+00) ==> Suspected discontinuity encountered at r=1.50500084e+00 (|T^5| = 3.02996632e+00) ==> Suspected discontinuity encountered at r=1.51500084e+00 (|T^5| = 2.64442750e+00) ==> Suspected discontinuity encountered at r=1.52500084e+00 (|T^5| = 2.32967696e+00) ==> Suspected discontinuity encountered at r=1.53500084e+00 (|T^5| = 2.03886850e+00) ==> Suspected discontinuity encountered at r=1.54500084e+00 (|T^5| = 1.78998945e+00) ==> Suspected discontinuity encountered at r=1.55500084e+00 (|T^5| = 1.58096742e+00) ==> Suspected discontinuity encountered at r=1.56500084e+00 (|T^5| = 1.38116659e+00) ==> Suspected discontinuity encountered at r=1.57500084e+00 (|T^5| = 1.22562493e+00) ==> Suspected discontinuity encountered at r=1.58500084e+00 (|T^5| = 1.07433853e+00) ==> Suspected discontinuity encountered at r=9.69500084e+00 (|T^5| = 2.34026131e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--Lr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.05999991e+00 -1.45731436e+00 34 68 none Cutoff separation: 1.09046000e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 7.83441588e-04 ** NO ** 2nd-Deriv -5.02768433e-04 ** NO ** 3rd-Deriv 3.68348116e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.53000,10.90460] at 938 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgLr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgLr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgLr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgLr.dat") ==> Suspected discontinuity encountered at r=1.54999996e+00 (|T^5| = 7.30773775e+00) ==> Suspected discontinuity encountered at r=1.55999996e+00 (|T^5| = 6.45278507e+00) ==> Suspected discontinuity encountered at r=1.56999996e+00 (|T^5| = 5.67957718e+00) ==> Suspected discontinuity encountered at r=1.57999996e+00 (|T^5| = 4.99387106e+00) ==> Suspected discontinuity encountered at r=1.58999996e+00 (|T^5| = 4.42354486e+00) ==> Suspected discontinuity encountered at r=1.59999996e+00 (|T^5| = 3.87492122e+00) ==> Suspected discontinuity encountered at r=1.60999996e+00 (|T^5| = 3.45160474e+00) ==> Suspected discontinuity encountered at r=1.61999996e+00 (|T^5| = 3.02187210e+00) ==> Suspected discontinuity encountered at r=1.62999996e+00 (|T^5| = 2.70283795e+00) ==> Suspected discontinuity encountered at r=1.63999996e+00 (|T^5| = 2.36352720e+00) ==> Suspected discontinuity encountered at r=1.64999996e+00 (|T^5| = 2.11565025e+00) ==> Suspected discontinuity encountered at r=1.65999996e+00 (|T^5| = 1.86002949e+00) ==> Suspected discontinuity encountered at r=1.66999996e+00 (|T^5| = 1.66418037e+00) ==> Suspected discontinuity encountered at r=1.67999996e+00 (|T^5| = 1.46046716e+00) ==> Suspected discontinuity encountered at r=1.68999996e+00 (|T^5| = 1.31186649e+00) ==> Suspected discontinuity encountered at r=1.69999996e+00 (|T^5| = 1.15676900e+00) ==> Suspected discontinuity encountered at r=1.70999996e+00 (|T^5| = 1.05047406e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--Lu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.32000141e+00 -1.53614418e+00 33 66 none Cutoff separation: 1.18311000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 7.61165408e-04 ** NO ** 2nd-Deriv -4.50165095e-04 ** NO ** 3rd-Deriv 3.04141731e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.66000,11.83110] at 1018 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgLu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgLu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgLu.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgLu.dat") ==> Suspected discontinuity encountered at r=1.68000071e+00 (|T^5| = 4.11994744e+00) ==> Suspected discontinuity encountered at r=1.69000071e+00 (|T^5| = 3.66156261e+00) ==> Suspected discontinuity encountered at r=1.70000071e+00 (|T^5| = 3.24840376e+00) ==> Suspected discontinuity encountered at r=1.71000071e+00 (|T^5| = 2.95521429e+00) ==> Suspected discontinuity encountered at r=1.72000071e+00 (|T^5| = 2.50640765e+00) ==> Suspected discontinuity encountered at r=1.73000071e+00 (|T^5| = 2.32520047e+00) ==> Suspected discontinuity encountered at r=1.74000071e+00 (|T^5| = 2.05145370e+00) ==> Suspected discontinuity encountered at r=1.75000071e+00 (|T^5| = 1.81811075e+00) ==> Suspected discontinuity encountered at r=1.76000071e+00 (|T^5| = 1.64479802e+00) ==> Suspected discontinuity encountered at r=1.77000071e+00 (|T^5| = 1.44142524e+00) ==> Suspected discontinuity encountered at r=1.78000071e+00 (|T^5| = 1.30907769e+00) ==> Suspected discontinuity encountered at r=1.79000071e+00 (|T^5| = 1.16079818e+00) ==> Suspected discontinuity encountered at r=1.80000071e+00 (|T^5| = 1.04646646e+00) ==> Suspected discontinuity encountered at r=1.18000007e+01 (|T^5| = 6.03754664e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--Lv ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.20000460e+00 -1.67776254e+00 34 68 none Cutoff separation: 1.14035000e+01 -2.23625632e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.23625632e-12 yes 1st-Deriv 8.62502383e-04 ** NO ** 2nd-Deriv -5.29222479e-04 ** NO ** 3rd-Deriv 3.71017466e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.60000,11.40350] at 981 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgLv.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgLv.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgLv.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgLv.dat") ==> Suspected discontinuity encountered at r=1.62000230e+00 (|T^5| = 5.97109862e+00) ==> Suspected discontinuity encountered at r=1.63000230e+00 (|T^5| = 5.30214530e+00) ==> Suspected discontinuity encountered at r=1.64000230e+00 (|T^5| = 4.67163345e+00) ==> Suspected discontinuity encountered at r=1.65000230e+00 (|T^5| = 4.16326233e+00) ==> Suspected discontinuity encountered at r=1.66000230e+00 (|T^5| = 3.65819643e+00) ==> Suspected discontinuity encountered at r=1.67000230e+00 (|T^5| = 3.27919405e+00) ==> Suspected discontinuity encountered at r=1.68000230e+00 (|T^5| = 2.89084960e+00) ==> Suspected discontinuity encountered at r=1.69000230e+00 (|T^5| = 2.55905316e+00) ==> Suspected discontinuity encountered at r=1.70000230e+00 (|T^5| = 2.29805124e+00) ==> Suspected discontinuity encountered at r=1.71000230e+00 (|T^5| = 2.06753058e+00) ==> Suspected discontinuity encountered at r=1.72000230e+00 (|T^5| = 1.74984805e+00) ==> Suspected discontinuity encountered at r=1.73000230e+00 (|T^5| = 1.64536128e+00) ==> Suspected discontinuity encountered at r=1.74000230e+00 (|T^5| = 1.43873868e+00) ==> Suspected discontinuity encountered at r=1.75000230e+00 (|T^5| = 1.27175742e+00) ==> Suspected discontinuity encountered at r=1.76000230e+00 (|T^5| = 1.15139005e+00) ==> Suspected discontinuity encountered at r=1.77000230e+00 (|T^5| = 1.02471216e+00) ==> Suspected discontinuity encountered at r=1.13700023e+01 (|T^5| = 5.74360631e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--Mc ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.07000105e+00 -1.75559973e+00 34 68 none Cutoff separation: 1.09402000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 9.40747644e-04 ** NO ** 2nd-Deriv -6.01681368e-04 ** NO ** 3rd-Deriv 4.39600329e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.53500,10.94020] at 941 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgMc.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgMc.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgMc.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgMc.dat") ==> Suspected discontinuity encountered at r=1.55500053e+00 (|T^5| = 8.58744557e+00) ==> Suspected discontinuity encountered at r=1.56500053e+00 (|T^5| = 7.59621532e+00) ==> Suspected discontinuity encountered at r=1.57500053e+00 (|T^5| = 6.66688232e+00) ==> Suspected discontinuity encountered at r=1.58500053e+00 (|T^5| = 5.89567515e+00) ==> Suspected discontinuity encountered at r=1.59500053e+00 (|T^5| = 5.16877282e+00) ==> Suspected discontinuity encountered at r=1.60500053e+00 (|T^5| = 4.59254394e+00) ==> Suspected discontinuity encountered at r=1.61500053e+00 (|T^5| = 4.05024162e+00) ==> Suspected discontinuity encountered at r=1.62500053e+00 (|T^5| = 3.57466371e+00) ==> Suspected discontinuity encountered at r=1.63500053e+00 (|T^5| = 3.15792068e+00) ==> Suspected discontinuity encountered at r=1.64500053e+00 (|T^5| = 2.81640914e+00) ==> Suspected discontinuity encountered at r=1.65500053e+00 (|T^5| = 2.47483515e+00) ==> Suspected discontinuity encountered at r=1.66500053e+00 (|T^5| = 2.21017649e+00) ==> Suspected discontinuity encountered at r=1.67500053e+00 (|T^5| = 1.94341302e+00) ==> Suspected discontinuity encountered at r=1.68500053e+00 (|T^5| = 1.75000408e+00) ==> Suspected discontinuity encountered at r=1.69500053e+00 (|T^5| = 1.52245182e+00) ==> Suspected discontinuity encountered at r=1.70500053e+00 (|T^5| = 1.40040786e+00) ==> Suspected discontinuity encountered at r=1.71500053e+00 (|T^5| = 1.20268099e+00) ==> Suspected discontinuity encountered at r=1.72500053e+00 (|T^5| = 1.08389173e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--Md ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.18000233e+00 -8.78773830e-01 33 66 none Cutoff separation: 1.13322000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 4.54606320e-04 ** NO ** 2nd-Deriv -2.80701983e-04 ** NO ** 3rd-Deriv 1.98001373e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.59000,11.33220] at 975 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgMd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgMd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgMd.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgMd.dat") ==> Suspected discontinuity encountered at r=1.61000117e+00 (|T^5| = 3.29407335e+00) ==> Suspected discontinuity encountered at r=1.62000117e+00 (|T^5| = 2.90173441e+00) ==> Suspected discontinuity encountered at r=1.63000117e+00 (|T^5| = 2.56958690e+00) ==> Suspected discontinuity encountered at r=1.64000117e+00 (|T^5| = 2.28230398e+00) ==> Suspected discontinuity encountered at r=1.65000117e+00 (|T^5| = 2.00708200e+00) ==> Suspected discontinuity encountered at r=1.66000117e+00 (|T^5| = 1.79182942e+00) ==> Suspected discontinuity encountered at r=1.67000117e+00 (|T^5| = 1.58023363e+00) ==> Suspected discontinuity encountered at r=1.68000117e+00 (|T^5| = 1.41369439e+00) ==> Suspected discontinuity encountered at r=1.69000117e+00 (|T^5| = 1.24066562e+00) ==> Suspected discontinuity encountered at r=1.70000117e+00 (|T^5| = 1.11397733e+00) ==> Suspected discontinuity encountered at r=1.71000117e+00 (|T^5| = 1.00358191e+00) ==> Suspected discontinuity encountered at r=1.13000012e+01 (|T^5| = 7.57367298e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--Mg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.85999963e+00 -3.59698688e-01 34 68 none Cutoff separation: 1.01918500e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.06898238e-04 ** NO ** 2nd-Deriv -1.42046253e-04 ** NO ** 3rd-Deriv 1.11391323e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.43000,10.19185] at 877 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgMg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgMg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgMg.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgMg.dat") ==> Suspected discontinuity encountered at r=1.44999981e+00 (|T^5| = 3.03747132e+00) ==> Suspected discontinuity encountered at r=1.45999981e+00 (|T^5| = 2.64919510e+00) ==> Suspected discontinuity encountered at r=1.46999981e+00 (|T^5| = 2.31648670e+00) ==> Suspected discontinuity encountered at r=1.47999981e+00 (|T^5| = 2.01674904e+00) ==> Suspected discontinuity encountered at r=1.48999981e+00 (|T^5| = 1.76867664e+00) ==> Suspected discontinuity encountered at r=1.49999981e+00 (|T^5| = 1.54615961e+00) ==> Suspected discontinuity encountered at r=1.50999981e+00 (|T^5| = 1.35313346e+00) ==> Suspected discontinuity encountered at r=1.51999981e+00 (|T^5| = 1.18694637e+00) ==> Suspected discontinuity encountered at r=1.52999981e+00 (|T^5| = 1.04184832e+00) ==> Suspected discontinuity encountered at r=1.01599998e+01 (|T^5| = 3.26295114e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--Mn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.84000296e+00 -9.93850925e-01 34 68 none Cutoff separation: 1.01205950e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 5.75684746e-04 ** NO ** 2nd-Deriv -3.98020397e-04 ** NO ** 3rd-Deriv 3.14195203e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.42000,10.12060] at 871 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgMn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgMn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgMn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgMn.dat") ==> Suspected discontinuity encountered at r=1.44000148e+00 (|T^5| = 8.84930786e+00) ==> Suspected discontinuity encountered at r=1.45000148e+00 (|T^5| = 7.72569508e+00) ==> Suspected discontinuity encountered at r=1.46000148e+00 (|T^5| = 6.73489042e+00) ==> Suspected discontinuity encountered at r=1.47000148e+00 (|T^5| = 5.87125256e+00) ==> Suspected discontinuity encountered at r=1.48000148e+00 (|T^5| = 5.13032903e+00) ==> Suspected discontinuity encountered at r=1.49000148e+00 (|T^5| = 4.48757466e+00) ==> Suspected discontinuity encountered at r=1.50000148e+00 (|T^5| = 3.92824083e+00) ==> Suspected discontinuity encountered at r=1.51000148e+00 (|T^5| = 3.44129586e+00) ==> Suspected discontinuity encountered at r=1.52000148e+00 (|T^5| = 3.00408425e+00) ==> Suspected discontinuity encountered at r=1.53000148e+00 (|T^5| = 2.65757092e+00) ==> Suspected discontinuity encountered at r=1.54000148e+00 (|T^5| = 2.31664109e+00) ==> Suspected discontinuity encountered at r=1.55000148e+00 (|T^5| = 2.03953405e+00) ==> Suspected discontinuity encountered at r=1.56000148e+00 (|T^5| = 1.80178673e+00) ==> Suspected discontinuity encountered at r=1.57000148e+00 (|T^5| = 1.57418638e+00) ==> Suspected discontinuity encountered at r=1.58000148e+00 (|T^5| = 1.39834845e+00) ==> Suspected discontinuity encountered at r=1.59000148e+00 (|T^5| = 1.22275627e+00) ==> Suspected discontinuity encountered at r=1.60000148e+00 (|T^5| = 1.08822037e+00) ==> Suspected discontinuity encountered at r=1.00900015e+01 (|T^5| = 2.92322477e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--Mo ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.99000318e+00 -2.71445220e+00 34 68 none Cutoff separation: 1.06551500e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.49344154e-03 ** NO ** 2nd-Deriv -9.80811275e-04 ** NO ** 3rd-Deriv 7.35473637e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.49500,10.65515] at 917 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgMo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgMo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgMo.dat") ==> Suspected discontinuity encountered at r=1.51500159e+00 (|T^5| = 1.30404260e+00) ==> Suspected discontinuity encountered at r=1.52500159e+00 (|T^5| = 1.15113623e+00) ==> Suspected discontinuity encountered at r=1.53500159e+00 (|T^5| = 1.01710672e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgMo.dat") ==> Suspected discontinuity encountered at r=1.51500159e+00 (|T^5| = 1.63465121e+01) ==> Suspected discontinuity encountered at r=1.52500159e+00 (|T^5| = 1.42748221e+01) ==> Suspected discontinuity encountered at r=1.53500159e+00 (|T^5| = 1.25860942e+01) ==> Suspected discontinuity encountered at r=1.54500159e+00 (|T^5| = 1.10067002e+01) ==> Suspected discontinuity encountered at r=1.55500159e+00 (|T^5| = 9.70574547e+00) ==> Suspected discontinuity encountered at r=1.56500159e+00 (|T^5| = 8.54788000e+00) ==> Suspected discontinuity encountered at r=1.57500159e+00 (|T^5| = 7.49671621e+00) ==> Suspected discontinuity encountered at r=1.58500159e+00 (|T^5| = 6.63837735e+00) ==> Suspected discontinuity encountered at r=1.59500159e+00 (|T^5| = 5.83854492e+00) ==> Suspected discontinuity encountered at r=1.60500159e+00 (|T^5| = 5.16045540e+00) ==> Suspected discontinuity encountered at r=1.61500159e+00 (|T^5| = 4.55606155e+00) ==> Suspected discontinuity encountered at r=1.62500159e+00 (|T^5| = 4.03435156e+00) ==> Suspected discontinuity encountered at r=1.63500159e+00 (|T^5| = 3.55540366e+00) ==> Suspected discontinuity encountered at r=1.64500159e+00 (|T^5| = 3.16734833e+00) ==> Suspected discontinuity encountered at r=1.65500159e+00 (|T^5| = 2.79386005e+00) ==> Suspected discontinuity encountered at r=1.66500159e+00 (|T^5| = 2.47569789e+00) ==> Suspected discontinuity encountered at r=1.67500159e+00 (|T^5| = 2.20395577e+00) ==> Suspected discontinuity encountered at r=1.68500159e+00 (|T^5| = 1.96059951e+00) ==> Suspected discontinuity encountered at r=1.69500159e+00 (|T^5| = 1.72214150e+00) ==> Suspected discontinuity encountered at r=1.70500159e+00 (|T^5| = 1.56558498e+00) ==> Suspected discontinuity encountered at r=1.71500159e+00 (|T^5| = 1.36663139e+00) ==> Suspected discontinuity encountered at r=1.72500159e+00 (|T^5| = 1.21432125e+00) ==> Suspected discontinuity encountered at r=1.73500159e+00 (|T^5| = 1.09751245e+00) ==> Suspected discontinuity encountered at r=1.06250016e+01 (|T^5| = 1.76054468e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--Mt ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.74000282e+00 -2.34248407e+00 32 64 none Cutoff separation: 9.76423499e+00 -1.00391783e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.00391783e-11 yes 1st-Deriv 1.40639885e-03 ** NO ** 2nd-Deriv -1.00782801e-03 ** NO ** 3rd-Deriv 8.25168133e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.37000,9.76423] at 840 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgMt.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgMt.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgMt.dat") ==> Suspected discontinuity encountered at r=1.39000141e+00 (|T^5| = 2.01664079e+00) ==> Suspected discontinuity encountered at r=1.40000141e+00 (|T^5| = 1.76053618e+00) ==> Suspected discontinuity encountered at r=1.41000141e+00 (|T^5| = 1.53844303e+00) ==> Suspected discontinuity encountered at r=1.42000141e+00 (|T^5| = 1.34564349e+00) ==> Suspected discontinuity encountered at r=1.43000141e+00 (|T^5| = 1.17809971e+00) ==> Suspected discontinuity encountered at r=1.44000141e+00 (|T^5| = 1.03238123e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgMt.dat") ==> Suspected discontinuity encountered at r=1.39000141e+00 (|T^5| = 2.74854352e+01) ==> Suspected discontinuity encountered at r=1.40000141e+00 (|T^5| = 2.38290683e+01) ==> Suspected discontinuity encountered at r=1.41000141e+00 (|T^5| = 2.06777327e+01) ==> Suspected discontinuity encountered at r=1.42000141e+00 (|T^5| = 1.79473103e+01) ==> Suspected discontinuity encountered at r=1.43000141e+00 (|T^5| = 1.56221425e+01) ==> Suspected discontinuity encountered at r=1.44000141e+00 (|T^5| = 1.35621514e+01) ==> Suspected discontinuity encountered at r=1.45000141e+00 (|T^5| = 1.18602258e+01) ==> Suspected discontinuity encountered at r=1.46000141e+00 (|T^5| = 1.02998397e+01) ==> Suspected discontinuity encountered at r=1.47000141e+00 (|T^5| = 9.00786390e+00) ==> Suspected discontinuity encountered at r=1.48000141e+00 (|T^5| = 7.87224684e+00) ==> Suspected discontinuity encountered at r=1.49000141e+00 (|T^5| = 6.87107315e+00) ==> Suspected discontinuity encountered at r=1.50000141e+00 (|T^5| = 6.01382370e+00) ==> Suspected discontinuity encountered at r=1.51000141e+00 (|T^5| = 5.28447887e+00) ==> Suspected discontinuity encountered at r=1.52000141e+00 (|T^5| = 4.60319051e+00) ==> Suspected discontinuity encountered at r=1.53000141e+00 (|T^5| = 4.06992611e+00) ==> Suspected discontinuity encountered at r=1.54000141e+00 (|T^5| = 3.55103909e+00) ==> Suspected discontinuity encountered at r=1.55000141e+00 (|T^5| = 3.12931047e+00) ==> Suspected discontinuity encountered at r=1.56000141e+00 (|T^5| = 2.75771998e+00) ==> Suspected discontinuity encountered at r=1.57000141e+00 (|T^5| = 2.41701451e+00) ==> Suspected discontinuity encountered at r=1.58000141e+00 (|T^5| = 2.13299286e+00) ==> Suspected discontinuity encountered at r=1.59000141e+00 (|T^5| = 1.88977769e+00) ==> Suspected discontinuity encountered at r=1.60000141e+00 (|T^5| = 1.65272310e+00) ==> Suspected discontinuity encountered at r=1.61000141e+00 (|T^5| = 1.47235927e+00) ==> Suspected discontinuity encountered at r=1.62000141e+00 (|T^5| = 1.29137673e+00) ==> Suspected discontinuity encountered at r=1.63000141e+00 (|T^5| = 1.15023153e+00) ==> Suspected discontinuity encountered at r=1.64000141e+00 (|T^5| = 1.01137790e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--N ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.16000423e+00 -4.00749377e+00 31 62 none Cutoff separation: 7.69734999e+00 -1.75280884e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.75280884e-11 yes 1st-Deriv 3.05214518e-03 ** NO ** 2nd-Deriv -2.77447042e-03 ** NO ** 3rd-Deriv 2.88159615e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.08000,7.69735] at 662 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgN.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgN.dat") ==> Suspected discontinuity encountered at r=1.10000211e+00 (|T^5| = 1.02318377e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgN.dat") ==> Suspected discontinuity encountered at r=1.10000211e+00 (|T^5| = 1.66850617e+01) ==> Suspected discontinuity encountered at r=1.11000211e+00 (|T^5| = 1.40578474e+01) ==> Suspected discontinuity encountered at r=1.12000211e+00 (|T^5| = 1.18623342e+01) ==> Suspected discontinuity encountered at r=1.13000211e+00 (|T^5| = 1.00248456e+01) ==> Suspected discontinuity encountered at r=1.14000211e+00 (|T^5| = 8.48440686e+00) ==> Suspected discontinuity encountered at r=1.15000211e+00 (|T^5| = 7.19114754e+00) ==> Suspected discontinuity encountered at r=1.16000211e+00 (|T^5| = 6.10368928e+00) ==> Suspected discontinuity encountered at r=1.17000211e+00 (|T^5| = 5.18792785e+00) ==> Suspected discontinuity encountered at r=1.18000211e+00 (|T^5| = 4.41565241e+00) ==> Suspected discontinuity encountered at r=1.19000211e+00 (|T^5| = 3.76339707e+00) ==> Suspected discontinuity encountered at r=1.20000211e+00 (|T^5| = 3.21178656e+00) ==> Suspected discontinuity encountered at r=1.21000211e+00 (|T^5| = 2.74459489e+00) ==> Suspected discontinuity encountered at r=1.22000211e+00 (|T^5| = 2.34838459e+00) ==> Suspected discontinuity encountered at r=1.23000211e+00 (|T^5| = 2.01191854e+00) ==> Suspected discontinuity encountered at r=1.24000211e+00 (|T^5| = 1.72580728e+00) ==> Suspected discontinuity encountered at r=1.25000211e+00 (|T^5| = 1.48217813e+00) ==> Suspected discontinuity encountered at r=1.26000211e+00 (|T^5| = 1.27451153e+00) ==> Suspected discontinuity encountered at r=1.27000211e+00 (|T^5| = 1.09720592e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgN.dat") ==> Suspected discontinuity encountered at r=1.10000211e+00 (|T^5| = 2.87128441e+02) ==> Suspected discontinuity encountered at r=1.11000211e+00 (|T^5| = 2.39832163e+02) ==> Suspected discontinuity encountered at r=1.12000211e+00 (|T^5| = 2.00503438e+02) ==> Suspected discontinuity encountered at r=1.13000211e+00 (|T^5| = 1.68031616e+02) ==> Suspected discontinuity encountered at r=1.14000211e+00 (|T^5| = 1.40886844e+02) ==> Suspected discontinuity encountered at r=1.15000211e+00 (|T^5| = 1.18443329e+02) ==> Suspected discontinuity encountered at r=1.16000211e+00 (|T^5| = 9.96453151e+01) ==> Suspected discontinuity encountered at r=1.17000211e+00 (|T^5| = 8.39706175e+01) ==> Suspected discontinuity encountered at r=1.18000211e+00 (|T^5| = 7.08731684e+01) ==> Suspected discontinuity encountered at r=1.19000211e+00 (|T^5| = 5.99123806e+01) ==> Suspected discontinuity encountered at r=1.20000211e+00 (|T^5| = 5.06819216e+01) ==> Suspected discontinuity encountered at r=1.21000211e+00 (|T^5| = 4.29742931e+01) ==> Suspected discontinuity encountered at r=1.22000211e+00 (|T^5| = 3.64603440e+01) ==> Suspected discontinuity encountered at r=1.23000211e+00 (|T^5| = 3.09962056e+01) ==> Suspected discontinuity encountered at r=1.24000211e+00 (|T^5| = 2.63494041e+01) ==> Suspected discontinuity encountered at r=1.25000211e+00 (|T^5| = 2.24895496e+01) ==> Suspected discontinuity encountered at r=1.26000211e+00 (|T^5| = 1.91435733e+01) ==> Suspected discontinuity encountered at r=1.27000211e+00 (|T^5| = 1.63842377e+01) ==> Suspected discontinuity encountered at r=1.28000211e+00 (|T^5| = 1.39936569e+01) ==> Suspected discontinuity encountered at r=1.29000211e+00 (|T^5| = 1.19896546e+01) ==> Suspected discontinuity encountered at r=1.30000211e+00 (|T^5| = 1.02747752e+01) ==> Suspected discontinuity encountered at r=1.31000211e+00 (|T^5| = 8.82424689e+00) ==> Suspected discontinuity encountered at r=1.32000211e+00 (|T^5| = 7.57219981e+00) ==> Suspected discontinuity encountered at r=1.33000211e+00 (|T^5| = 6.52762104e+00) ==> Suspected discontinuity encountered at r=1.34000211e+00 (|T^5| = 5.60940935e+00) ==> Suspected discontinuity encountered at r=1.35000211e+00 (|T^5| = 4.84073661e+00) ==> Suspected discontinuity encountered at r=1.36000211e+00 (|T^5| = 4.18210894e+00) ==> Suspected discontinuity encountered at r=1.37000211e+00 (|T^5| = 3.60685613e+00) ==> Suspected discontinuity encountered at r=1.38000211e+00 (|T^5| = 3.12386228e+00) ==> Suspected discontinuity encountered at r=1.39000211e+00 (|T^5| = 2.70279979e+00) ==> Suspected discontinuity encountered at r=1.40000211e+00 (|T^5| = 2.34374441e+00) ==> Suspected discontinuity encountered at r=1.41000211e+00 (|T^5| = 2.03393523e+00) ==> Suspected discontinuity encountered at r=1.42000211e+00 (|T^5| = 1.76295292e+00) ==> Suspected discontinuity encountered at r=1.43000211e+00 (|T^5| = 1.53822499e+00) ==> Suspected discontinuity encountered at r=1.44000211e+00 (|T^5| = 1.33305230e+00) ==> Suspected discontinuity encountered at r=1.45000211e+00 (|T^5| = 1.16458030e+00) ==> Suspected discontinuity encountered at r=1.46000211e+00 (|T^5| = 1.01434023e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--Na ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.10999999e+00 -1.10139920e+00 33 66 none Cutoff separation: 1.10827500e+01 -2.39602544e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.39602544e-12 yes 1st-Deriv 5.82596246e-04 ** NO ** 2nd-Deriv -3.67820805e-04 ** NO ** 3rd-Deriv 2.65327945e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.55500,11.08275] at 953 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgNa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgNa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgNa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgNa.dat") ==> Suspected discontinuity encountered at r=1.57500000e+00 (|T^5| = 4.90046892e+00) ==> Suspected discontinuity encountered at r=1.58500000e+00 (|T^5| = 4.29908192e+00) ==> Suspected discontinuity encountered at r=1.59500000e+00 (|T^5| = 3.81795059e+00) ==> Suspected discontinuity encountered at r=1.60500000e+00 (|T^5| = 3.34155157e+00) ==> Suspected discontinuity encountered at r=1.61500000e+00 (|T^5| = 2.97669297e+00) ==> Suspected discontinuity encountered at r=1.62500000e+00 (|T^5| = 2.61504938e+00) ==> Suspected discontinuity encountered at r=1.63500000e+00 (|T^5| = 2.32841061e+00) ==> Suspected discontinuity encountered at r=1.64500000e+00 (|T^5| = 2.04302431e+00) ==> Suspected discontinuity encountered at r=1.65500000e+00 (|T^5| = 1.83438450e+00) ==> Suspected discontinuity encountered at r=1.66500000e+00 (|T^5| = 1.59886109e+00) ==> Suspected discontinuity encountered at r=1.67500000e+00 (|T^5| = 1.44658475e+00) ==> Suspected discontinuity encountered at r=1.68500000e+00 (|T^5| = 1.26181935e+00) ==> Suspected discontinuity encountered at r=1.69500000e+00 (|T^5| = 1.13056933e+00) ==> Suspected discontinuity encountered at r=1.70500000e+00 (|T^5| = 1.01787473e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--Nb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.09000332e+00 -2.94801088e+00 34 68 none Cutoff separation: 1.10115000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.56946110e-03 ** NO ** 2nd-Deriv -9.97328897e-04 ** NO ** 3rd-Deriv 7.23801862e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.54500,11.01150] at 947 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgNb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgNb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgNb.dat") ==> Suspected discontinuity encountered at r=1.56500166e+00 (|T^5| = 1.13609258e+00) ==> Suspected discontinuity encountered at r=1.57500166e+00 (|T^5| = 1.00693251e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgNb.dat") ==> Suspected discontinuity encountered at r=1.56500166e+00 (|T^5| = 1.37634256e+01) ==> Suspected discontinuity encountered at r=1.57500166e+00 (|T^5| = 1.21399418e+01) ==> Suspected discontinuity encountered at r=1.58500166e+00 (|T^5| = 1.06555551e+01) ==> Suspected discontinuity encountered at r=1.59500166e+00 (|T^5| = 9.43343089e+00) ==> Suspected discontinuity encountered at r=1.60500166e+00 (|T^5| = 8.30145674e+00) ==> Suspected discontinuity encountered at r=1.61500166e+00 (|T^5| = 7.35956666e+00) ==> Suspected discontinuity encountered at r=1.62500166e+00 (|T^5| = 6.49076626e+00) ==> Suspected discontinuity encountered at r=1.63500166e+00 (|T^5| = 5.74937320e+00) ==> Suspected discontinuity encountered at r=1.64500166e+00 (|T^5| = 5.08585766e+00) ==> Suspected discontinuity encountered at r=1.65500166e+00 (|T^5| = 4.51249686e+00) ==> Suspected discontinuity encountered at r=1.66500166e+00 (|T^5| = 3.99097191e+00) ==> Suspected discontinuity encountered at r=1.67500166e+00 (|T^5| = 3.56346202e+00) ==> Suspected discontinuity encountered at r=1.68500166e+00 (|T^5| = 3.13702536e+00) ==> Suspected discontinuity encountered at r=1.69500166e+00 (|T^5| = 2.78469084e+00) ==> Suspected discontinuity encountered at r=1.70500166e+00 (|T^5| = 2.54821978e+00) ==> Suspected discontinuity encountered at r=1.71500166e+00 (|T^5| = 2.16382476e+00) ==> Suspected discontinuity encountered at r=1.72500166e+00 (|T^5| = 1.98866571e+00) ==> Suspected discontinuity encountered at r=1.73500166e+00 (|T^5| = 1.74648519e+00) ==> Suspected discontinuity encountered at r=1.74500166e+00 (|T^5| = 1.58605947e+00) ==> Suspected discontinuity encountered at r=1.75500166e+00 (|T^5| = 1.38543342e+00) ==> Suspected discontinuity encountered at r=1.76500166e+00 (|T^5| = 1.25768052e+00) ==> Suspected discontinuity encountered at r=1.77500166e+00 (|T^5| = 1.10798432e+00) ==> Suspected discontinuity encountered at r=1.78500166e+00 (|T^5| = 1.00330122e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--Nd ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.46000049e+00 -1.16168523e+00 33 66 none Cutoff separation: 1.23300500e+01 -2.82454117e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.82454117e-12 yes 1st-Deriv 5.52312560e-04 ** NO ** 2nd-Deriv -3.13426874e-04 ** NO ** 3rd-Deriv 2.03219621e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.73000,12.33005] at 1061 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgNd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgNd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgNd.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgNd.dat") ==> Suspected discontinuity encountered at r=1.75000025e+00 (|T^5| = 2.23795766e+00) ==> Suspected discontinuity encountered at r=1.76000025e+00 (|T^5| = 2.05265154e+00) ==> Suspected discontinuity encountered at r=1.77000025e+00 (|T^5| = 1.78963899e+00) ==> Suspected discontinuity encountered at r=1.78000025e+00 (|T^5| = 1.62088455e+00) ==> Suspected discontinuity encountered at r=1.79000025e+00 (|T^5| = 1.45034620e+00) ==> Suspected discontinuity encountered at r=1.80000025e+00 (|T^5| = 1.27986943e+00) ==> Suspected discontinuity encountered at r=1.81000025e+00 (|T^5| = 1.17356794e+00) ==> Suspected discontinuity encountered at r=1.82000025e+00 (|T^5| = 1.02668548e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--Ne ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.03000067e+00 -7.74925578e-02 32 64 none Cutoff separation: 7.23408500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 6.27979081e-05 ** NO ** 2nd-Deriv -6.07406245e-05 ** NO ** 3rd-Deriv 6.71187964e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.01500,7.23409] at 622 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgNe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgNe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgNe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgNe.dat") ==> Suspected discontinuity encountered at r=1.03500034e+00 (|T^5| = 8.87325138e+00) ==> Suspected discontinuity encountered at r=1.04500034e+00 (|T^5| = 7.32448448e+00) ==> Suspected discontinuity encountered at r=1.05500034e+00 (|T^5| = 6.05983435e+00) ==> Suspected discontinuity encountered at r=1.06500034e+00 (|T^5| = 5.02047203e+00) ==> Suspected discontinuity encountered at r=1.07500034e+00 (|T^5| = 4.16824547e+00) ==> Suspected discontinuity encountered at r=1.08500034e+00 (|T^5| = 3.46504813e+00) ==> Suspected discontinuity encountered at r=1.09500034e+00 (|T^5| = 2.88675507e+00) ==> Suspected discontinuity encountered at r=1.10500034e+00 (|T^5| = 2.40788870e+00) ==> Suspected discontinuity encountered at r=1.11500034e+00 (|T^5| = 2.01249947e+00) ==> Suspected discontinuity encountered at r=1.12500034e+00 (|T^5| = 1.68441931e+00) ==> Suspected discontinuity encountered at r=1.13500034e+00 (|T^5| = 1.41168862e+00) ==> Suspected discontinuity encountered at r=1.14500034e+00 (|T^5| = 1.18559857e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--Nh ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.80999955e+00 -9.24757928e-01 34 68 none Cutoff separation: 1.00136900e+01 -4.30105658e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -4.30105658e-12 yes 1st-Deriv 5.41377160e-04 ** NO ** 2nd-Deriv -3.78287451e-04 ** NO ** 3rd-Deriv 3.02010494e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.40500,10.01369] at 861 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgNh.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgNh.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgNh.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgNh.dat") ==> Suspected discontinuity encountered at r=1.42499977e+00 (|T^5| = 8.91920796e+00) ==> Suspected discontinuity encountered at r=1.43499977e+00 (|T^5| = 7.79556743e+00) ==> Suspected discontinuity encountered at r=1.44499977e+00 (|T^5| = 6.77559860e+00) ==> Suspected discontinuity encountered at r=1.45499977e+00 (|T^5| = 5.89651360e+00) ==> Suspected discontinuity encountered at r=1.46499977e+00 (|T^5| = 5.15691540e+00) ==> Suspected discontinuity encountered at r=1.47499977e+00 (|T^5| = 4.49322061e+00) ==> Suspected discontinuity encountered at r=1.48499977e+00 (|T^5| = 3.93256839e+00) ==> Suspected discontinuity encountered at r=1.49499977e+00 (|T^5| = 3.43623278e+00) ==> Suspected discontinuity encountered at r=1.50499977e+00 (|T^5| = 3.00970128e+00) ==> Suspected discontinuity encountered at r=1.51499977e+00 (|T^5| = 2.63647437e+00) ==> Suspected discontinuity encountered at r=1.52499977e+00 (|T^5| = 2.31313579e+00) ==> Suspected discontinuity encountered at r=1.53499977e+00 (|T^5| = 2.03235172e+00) ==> Suspected discontinuity encountered at r=1.54499977e+00 (|T^5| = 1.77932900e+00) ==> Suspected discontinuity encountered at r=1.55499977e+00 (|T^5| = 1.57306113e+00) ==> Suspected discontinuity encountered at r=1.56499977e+00 (|T^5| = 1.37340197e+00) ==> Suspected discontinuity encountered at r=1.57499977e+00 (|T^5| = 1.22245212e+00) ==> Suspected discontinuity encountered at r=1.58499977e+00 (|T^5| = 1.06450323e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--Ni ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.69000275e+00 -1.84871747e+00 32 64 none Cutoff separation: 9.58606000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.13057415e-03 ** NO ** 2nd-Deriv -8.25284158e-04 ** NO ** 3rd-Deriv 6.87949994e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.34500,9.58606] at 825 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgNi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgNi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgNi.dat") ==> Suspected discontinuity encountered at r=1.36500137e+00 (|T^5| = 1.79939040e+00) ==> Suspected discontinuity encountered at r=1.37500137e+00 (|T^5| = 1.56701208e+00) ==> Suspected discontinuity encountered at r=1.38500137e+00 (|T^5| = 1.36598965e+00) ==> Suspected discontinuity encountered at r=1.39500137e+00 (|T^5| = 1.19192418e+00) ==> Suspected discontinuity encountered at r=1.40500137e+00 (|T^5| = 1.04109434e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgNi.dat") ==> Suspected discontinuity encountered at r=1.36500137e+00 (|T^5| = 2.50025510e+01) ==> Suspected discontinuity encountered at r=1.37500137e+00 (|T^5| = 2.15675949e+01) ==> Suspected discontinuity encountered at r=1.38500137e+00 (|T^5| = 1.86977933e+01) ==> Suspected discontinuity encountered at r=1.39500137e+00 (|T^5| = 1.61822153e+01) ==> Suspected discontinuity encountered at r=1.40500137e+00 (|T^5| = 1.40467661e+01) ==> Suspected discontinuity encountered at r=1.41500137e+00 (|T^5| = 1.21799237e+01) ==> Suspected discontinuity encountered at r=1.42500137e+00 (|T^5| = 1.05936371e+01) ==> Suspected discontinuity encountered at r=1.43500137e+00 (|T^5| = 9.21502920e+00) ==> Suspected discontinuity encountered at r=1.44500137e+00 (|T^5| = 8.01594439e+00) ==> Suspected discontinuity encountered at r=1.45500137e+00 (|T^5| = 6.99512670e+00) ==> Suspected discontinuity encountered at r=1.46500137e+00 (|T^5| = 6.09356315e+00) ==> Suspected discontinuity encountered at r=1.47500137e+00 (|T^5| = 5.32017023e+00) ==> Suspected discontinuity encountered at r=1.48500137e+00 (|T^5| = 4.66147838e+00) ==> Suspected discontinuity encountered at r=1.49500137e+00 (|T^5| = 4.06425472e+00) ==> Suspected discontinuity encountered at r=1.50500137e+00 (|T^5| = 3.56360427e+00) ==> Suspected discontinuity encountered at r=1.51500137e+00 (|T^5| = 3.11810878e+00) ==> Suspected discontinuity encountered at r=1.52500137e+00 (|T^5| = 2.74576079e+00) ==> Suspected discontinuity encountered at r=1.53500137e+00 (|T^5| = 2.39525182e+00) ==> Suspected discontinuity encountered at r=1.54500137e+00 (|T^5| = 2.11771573e+00) ==> Suspected discontinuity encountered at r=1.55500137e+00 (|T^5| = 1.85173231e+00) ==> Suspected discontinuity encountered at r=1.56500137e+00 (|T^5| = 1.63494507e+00) ==> Suspected discontinuity encountered at r=1.57500137e+00 (|T^5| = 1.43746531e+00) ==> Suspected discontinuity encountered at r=1.58500137e+00 (|T^5| = 1.27090873e+00) ==> Suspected discontinuity encountered at r=1.59500137e+00 (|T^5| = 1.11489232e+00) ==> Suspected discontinuity encountered at r=9.55500137e+00 (|T^5| = 1.09226259e+01) ----------------------------------------------------------------------------------------------------- DIMER Ag--No ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.21000013e+00 -4.39586709e-01 34 69 none Cutoff separation: 1.14391500e+01 -1.11100040e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.11100040e-13 yes 1st-Deriv 2.25274442e-04 ** NO ** 2nd-Deriv -1.37795272e-04 ** NO ** 3rd-Deriv 9.63018879e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.60500,11.43915] at 984 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgNo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgNo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgNo.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgNo.dat") ==> Suspected discontinuity encountered at r=1.62500007e+00 (|T^5| = 1.52493643e+00) ==> Suspected discontinuity encountered at r=1.63500007e+00 (|T^5| = 1.35475543e+00) ==> Suspected discontinuity encountered at r=1.64500007e+00 (|T^5| = 1.20059460e+00) ==> Suspected discontinuity encountered at r=1.65500007e+00 (|T^5| = 1.06320392e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--Np ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.35000482e+00 -2.19164249e+00 33 66 none Cutoff separation: 1.19380500e+01 -3.01008437e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -3.01008437e-12 yes 1st-Deriv 1.07622210e-03 ** NO ** 2nd-Deriv -6.30789798e-04 ** NO ** 3rd-Deriv 4.22421005e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.67500,11.93805] at 1027 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgNp.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgNp.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgNp.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgNp.dat") ==> Suspected discontinuity encountered at r=1.69500241e+00 (|T^5| = 5.41290538e+00) ==> Suspected discontinuity encountered at r=1.70500241e+00 (|T^5| = 4.99117524e+00) ==> Suspected discontinuity encountered at r=1.71500241e+00 (|T^5| = 4.29007413e+00) ==> Suspected discontinuity encountered at r=1.72500241e+00 (|T^5| = 3.82710628e+00) ==> Suspected discontinuity encountered at r=1.73500241e+00 (|T^5| = 3.50906621e+00) ==> Suspected discontinuity encountered at r=1.74500241e+00 (|T^5| = 3.03825311e+00) ==> Suspected discontinuity encountered at r=1.75500241e+00 (|T^5| = 2.75687726e+00) ==> Suspected discontinuity encountered at r=1.76500241e+00 (|T^5| = 2.44431830e+00) ==> Suspected discontinuity encountered at r=1.77500241e+00 (|T^5| = 2.19743730e+00) ==> Suspected discontinuity encountered at r=1.78500241e+00 (|T^5| = 1.94100669e+00) ==> Suspected discontinuity encountered at r=1.79500241e+00 (|T^5| = 1.76533332e+00) ==> Suspected discontinuity encountered at r=1.80500241e+00 (|T^5| = 1.55330933e+00) ==> Suspected discontinuity encountered at r=1.81500241e+00 (|T^5| = 1.40761145e+00) ==> Suspected discontinuity encountered at r=1.82500241e+00 (|T^5| = 1.25416260e+00) ==> Suspected discontinuity encountered at r=1.83500241e+00 (|T^5| = 1.13009268e+00) ==> Suspected discontinuity encountered at r=1.84500241e+00 (|T^5| = 1.00891279e+00) ==> Suspected discontinuity encountered at r=1.19050024e+01 (|T^5| = 1.34677765e+01) ----------------------------------------------------------------------------------------------------- DIMER Ag--O ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.11000416e+00 -2.90532932e+00 31 62 none Cutoff separation: 7.51917500e+00 -9.52513676e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -9.52513676e-12 yes 1st-Deriv 2.26515146e-03 ** NO ** 2nd-Deriv -2.10786698e-03 ** NO ** 3rd-Deriv 2.24113099e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.05500,7.51917] at 647 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgO.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgO.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgO.dat") ==> Suspected discontinuity encountered at r=1.07500208e+00 (|T^5| = 1.41110022e+01) ==> Suspected discontinuity encountered at r=1.08500208e+00 (|T^5| = 1.18422001e+01) ==> Suspected discontinuity encountered at r=1.09500208e+00 (|T^5| = 9.95397750e+00) ==> Suspected discontinuity encountered at r=1.10500208e+00 (|T^5| = 8.38008206e+00) ==> Suspected discontinuity encountered at r=1.11500208e+00 (|T^5| = 7.06587889e+00) ==> Suspected discontinuity encountered at r=1.12500208e+00 (|T^5| = 5.96681654e+00) ==> Suspected discontinuity encountered at r=1.13500208e+00 (|T^5| = 5.04624647e+00) ==> Suspected discontinuity encountered at r=1.14500208e+00 (|T^5| = 4.27389538e+00) ==> Suspected discontinuity encountered at r=1.15500208e+00 (|T^5| = 3.62500153e+00) ==> Suspected discontinuity encountered at r=1.16500208e+00 (|T^5| = 3.07895364e+00) ==> Suspected discontinuity encountered at r=1.17500208e+00 (|T^5| = 2.61879147e+00) ==> Suspected discontinuity encountered at r=1.18500208e+00 (|T^5| = 2.23044261e+00) ==> Suspected discontinuity encountered at r=1.19500208e+00 (|T^5| = 1.90222719e+00) ==> Suspected discontinuity encountered at r=1.20500208e+00 (|T^5| = 1.62446258e+00) ==> Suspected discontinuity encountered at r=1.21500208e+00 (|T^5| = 1.38904238e+00) ==> Suspected discontinuity encountered at r=1.22500208e+00 (|T^5| = 1.18926353e+00) ==> Suspected discontinuity encountered at r=1.23500208e+00 (|T^5| = 1.01949384e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgO.dat") ==> Suspected discontinuity encountered at r=1.07500208e+00 (|T^5| = 2.48551402e+02) ==> Suspected discontinuity encountered at r=1.08500208e+00 (|T^5| = 2.06629126e+02) ==> Suspected discontinuity encountered at r=1.09500208e+00 (|T^5| = 1.72082779e+02) ==> Suspected discontinuity encountered at r=1.10500208e+00 (|T^5| = 1.43633272e+02) ==> Suspected discontinuity encountered at r=1.11500208e+00 (|T^5| = 1.19958303e+02) ==> Suspected discontinuity encountered at r=1.12500208e+00 (|T^5| = 1.00463508e+02) ==> Suspected discontinuity encountered at r=1.13500208e+00 (|T^5| = 8.41658641e+01) ==> Suspected discontinuity encountered at r=1.14500208e+00 (|T^5| = 7.07069981e+01) ==> Suspected discontinuity encountered at r=1.15500208e+00 (|T^5| = 5.94258763e+01) ==> Suspected discontinuity encountered at r=1.16500208e+00 (|T^5| = 5.00705542e+01) ==> Suspected discontinuity encountered at r=1.17500208e+00 (|T^5| = 4.21958325e+01) ==> Suspected discontinuity encountered at r=1.18500208e+00 (|T^5| = 3.56671614e+01) ==> Suspected discontinuity encountered at r=1.19500208e+00 (|T^5| = 3.01459968e+01) ==> Suspected discontinuity encountered at r=1.20500208e+00 (|T^5| = 2.55349908e+01) ==> Suspected discontinuity encountered at r=1.21500208e+00 (|T^5| = 2.16649349e+01) ==> Suspected discontinuity encountered at r=1.22500208e+00 (|T^5| = 1.83894023e+01) ==> Suspected discontinuity encountered at r=1.23500208e+00 (|T^5| = 1.56357705e+01) ==> Suspected discontinuity encountered at r=1.24500208e+00 (|T^5| = 1.33267841e+01) ==> Suspected discontinuity encountered at r=1.25500208e+00 (|T^5| = 1.13438448e+01) ==> Suspected discontinuity encountered at r=1.26500208e+00 (|T^5| = 9.69859378e+00) ==> Suspected discontinuity encountered at r=1.27500208e+00 (|T^5| = 8.27802815e+00) ==> Suspected discontinuity encountered at r=1.28500208e+00 (|T^5| = 7.09173287e+00) ==> Suspected discontinuity encountered at r=1.29500208e+00 (|T^5| = 6.07084348e+00) ==> Suspected discontinuity encountered at r=1.30500208e+00 (|T^5| = 5.21030499e+00) ==> Suspected discontinuity encountered at r=1.31500208e+00 (|T^5| = 4.47233974e+00) ==> Suspected discontinuity encountered at r=1.32500208e+00 (|T^5| = 3.84498105e+00) ==> Suspected discontinuity encountered at r=1.33500208e+00 (|T^5| = 3.31374569e+00) ==> Suspected discontinuity encountered at r=1.34500208e+00 (|T^5| = 2.84796926e+00) ==> Suspected discontinuity encountered at r=1.35500208e+00 (|T^5| = 2.46417238e+00) ==> Suspected discontinuity encountered at r=1.36500208e+00 (|T^5| = 2.12254548e+00) ==> Suspected discontinuity encountered at r=1.37500208e+00 (|T^5| = 1.83828387e+00) ==> Suspected discontinuity encountered at r=1.38500208e+00 (|T^5| = 1.58785716e+00) ==> Suspected discontinuity encountered at r=1.39500208e+00 (|T^5| = 1.37889729e+00) ==> Suspected discontinuity encountered at r=1.40500208e+00 (|T^5| = 1.19275828e+00) ==> Suspected discontinuity encountered at r=1.41500208e+00 (|T^5| = 1.03716515e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--Og ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.02000098e+00 -1.78492015e-01 34 68 none Cutoff separation: 1.07620500e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 9.72275786e-05 ** NO ** 2nd-Deriv -6.32154413e-05 ** NO ** 3rd-Deriv 4.69447768e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.51000,10.76205] at 926 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgOg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgOg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgOg.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgOg.dat") ==> Suspected discontinuity encountered at r=1.07300005e+01 (|T^5| = 1.59824095e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--Os ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.89000304e+00 -2.64923137e+00 34 68 none Cutoff separation: 1.02988000e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.50798311e-03 ** NO ** 2nd-Deriv -1.02458719e-03 ** NO ** 3rd-Deriv 7.95006329e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.44500,10.29880] at 886 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgOs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgOs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgOs.dat") ==> Suspected discontinuity encountered at r=1.46500152e+00 (|T^5| = 1.59784001e+00) ==> Suspected discontinuity encountered at r=1.47500152e+00 (|T^5| = 1.40468759e+00) ==> Suspected discontinuity encountered at r=1.48500152e+00 (|T^5| = 1.23579654e+00) ==> Suspected discontinuity encountered at r=1.49500152e+00 (|T^5| = 1.08825679e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgOs.dat") ==> Suspected discontinuity encountered at r=1.46500152e+00 (|T^5| = 2.06734537e+01) ==> Suspected discontinuity encountered at r=1.47500152e+00 (|T^5| = 1.80581013e+01) ==> Suspected discontinuity encountered at r=1.48500152e+00 (|T^5| = 1.57447805e+01) ==> Suspected discontinuity encountered at r=1.49500152e+00 (|T^5| = 1.38106609e+01) ==> Suspected discontinuity encountered at r=1.50500152e+00 (|T^5| = 1.20739206e+01) ==> Suspected discontinuity encountered at r=1.51500152e+00 (|T^5| = 1.05836358e+01) ==> Suspected discontinuity encountered at r=1.52500152e+00 (|T^5| = 9.27914227e+00) ==> Suspected discontinuity encountered at r=1.53500152e+00 (|T^5| = 8.13380382e+00) ==> Suspected discontinuity encountered at r=1.54500152e+00 (|T^5| = 7.18418843e+00) ==> Suspected discontinuity encountered at r=1.55500152e+00 (|T^5| = 6.27097448e+00) ==> Suspected discontinuity encountered at r=1.56500152e+00 (|T^5| = 5.53875233e+00) ==> Suspected discontinuity encountered at r=1.57500152e+00 (|T^5| = 4.88418334e+00) ==> Suspected discontinuity encountered at r=1.58500152e+00 (|T^5| = 4.29703032e+00) ==> Suspected discontinuity encountered at r=1.59500152e+00 (|T^5| = 3.78170412e+00) ==> Suspected discontinuity encountered at r=1.60500152e+00 (|T^5| = 3.36275221e+00) ==> Suspected discontinuity encountered at r=1.61500152e+00 (|T^5| = 2.94064310e+00) ==> Suspected discontinuity encountered at r=1.62500152e+00 (|T^5| = 2.62281979e+00) ==> Suspected discontinuity encountered at r=1.63500152e+00 (|T^5| = 2.31240721e+00) ==> Suspected discontinuity encountered at r=1.64500152e+00 (|T^5| = 2.04538354e+00) ==> Suspected discontinuity encountered at r=1.65500152e+00 (|T^5| = 1.81794163e+00) ==> Suspected discontinuity encountered at r=1.66500152e+00 (|T^5| = 1.60530964e+00) ==> Suspected discontinuity encountered at r=1.67500152e+00 (|T^5| = 1.42968739e+00) ==> Suspected discontinuity encountered at r=1.68500152e+00 (|T^5| = 1.26970541e+00) ==> Suspected discontinuity encountered at r=1.69500152e+00 (|T^5| = 1.11897996e+00) ==> Suspected discontinuity encountered at r=1.70500152e+00 (|T^5| = 1.01675609e+00) ==> Suspected discontinuity encountered at r=1.02650015e+01 (|T^5| = 1.70643055e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--P ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.52000026e+00 -2.87800628e+00 32 64 none Cutoff separation: 8.98024499e+00 -1.50246738e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.50246738e-11 yes 1st-Deriv 1.87876003e-03 ** NO ** 2nd-Deriv -1.46385909e-03 ** NO ** 3rd-Deriv 1.30318279e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.26000,8.98024] at 773 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgP.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgP.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgP.dat") ==> Suspected discontinuity encountered at r=1.28000013e+00 (|T^5| = 4.32422530e+00) ==> Suspected discontinuity encountered at r=1.29000013e+00 (|T^5| = 3.73157733e+00) ==> Suspected discontinuity encountered at r=1.30000013e+00 (|T^5| = 3.22381554e+00) ==> Suspected discontinuity encountered at r=1.31000013e+00 (|T^5| = 2.78819516e+00) ==> Suspected discontinuity encountered at r=1.32000013e+00 (|T^5| = 2.41418062e+00) ==> Suspected discontinuity encountered at r=1.33000013e+00 (|T^5| = 2.09252964e+00) ==> Suspected discontinuity encountered at r=1.34000013e+00 (|T^5| = 1.81568703e+00) ==> Suspected discontinuity encountered at r=1.35000013e+00 (|T^5| = 1.57714127e+00) ==> Suspected discontinuity encountered at r=1.36000013e+00 (|T^5| = 1.37133232e+00) ==> Suspected discontinuity encountered at r=1.37000013e+00 (|T^5| = 1.19360796e+00) ==> Suspected discontinuity encountered at r=1.38000013e+00 (|T^5| = 1.03996111e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgP.dat") ==> Suspected discontinuity encountered at r=1.28000013e+00 (|T^5| = 6.39800157e+01) ==> Suspected discontinuity encountered at r=1.29000013e+00 (|T^5| = 5.48014735e+01) ==> Suspected discontinuity encountered at r=1.30000013e+00 (|T^5| = 4.69902635e+01) ==> Suspected discontinuity encountered at r=1.31000013e+00 (|T^5| = 4.02808435e+01) ==> Suspected discontinuity encountered at r=1.32000013e+00 (|T^5| = 3.46885530e+01) ==> Suspected discontinuity encountered at r=1.33000013e+00 (|T^5| = 2.97772455e+01) ==> Suspected discontinuity encountered at r=1.34000013e+00 (|T^5| = 2.56824839e+01) ==> Suspected discontinuity encountered at r=1.35000013e+00 (|T^5| = 2.21425517e+01) ==> Suspected discontinuity encountered at r=1.36000013e+00 (|T^5| = 1.90814609e+01) ==> Suspected discontinuity encountered at r=1.37000013e+00 (|T^5| = 1.65281261e+01) ==> Suspected discontinuity encountered at r=1.38000013e+00 (|T^5| = 1.42785089e+01) ==> Suspected discontinuity encountered at r=1.39000013e+00 (|T^5| = 1.23468712e+01) ==> Suspected discontinuity encountered at r=1.40000013e+00 (|T^5| = 1.07374503e+01) ==> Suspected discontinuity encountered at r=1.41000013e+00 (|T^5| = 9.28597708e+00) ==> Suspected discontinuity encountered at r=1.42000013e+00 (|T^5| = 8.08133884e+00) ==> Suspected discontinuity encountered at r=1.43000013e+00 (|T^5| = 7.02334140e+00) ==> Suspected discontinuity encountered at r=1.44000013e+00 (|T^5| = 6.10653310e+00) ==> Suspected discontinuity encountered at r=1.45000013e+00 (|T^5| = 5.32308341e+00) ==> Suspected discontinuity encountered at r=1.46000013e+00 (|T^5| = 4.64261731e+00) ==> Suspected discontinuity encountered at r=1.47000013e+00 (|T^5| = 4.04656864e+00) ==> Suspected discontinuity encountered at r=1.48000013e+00 (|T^5| = 3.54242908e+00) ==> Suspected discontinuity encountered at r=1.49000013e+00 (|T^5| = 3.08663049e+00) ==> Suspected discontinuity encountered at r=1.50000013e+00 (|T^5| = 2.71269118e+00) ==> Suspected discontinuity encountered at r=1.51000013e+00 (|T^5| = 2.36642245e+00) ==> Suspected discontinuity encountered at r=1.52000013e+00 (|T^5| = 2.07879547e+00) ==> Suspected discontinuity encountered at r=1.53000013e+00 (|T^5| = 1.82327070e+00) ==> Suspected discontinuity encountered at r=1.54000013e+00 (|T^5| = 1.60181937e+00) ==> Suspected discontinuity encountered at r=1.55000013e+00 (|T^5| = 1.40510925e+00) ==> Suspected discontinuity encountered at r=1.56000013e+00 (|T^5| = 1.23910893e+00) ==> Suspected discontinuity encountered at r=1.57000013e+00 (|T^5| = 1.08916637e+00) ==> Suspected discontinuity encountered at r=8.95000013e+00 (|T^5| = 4.48058238e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--Pa ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.44999936e+00 -1.38767856e+00 33 67 none Cutoff separation: 1.22944000e+01 -2.89971172e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.89971172e-12 yes 1st-Deriv 6.61675331e-04 ** NO ** 2nd-Deriv -3.76576967e-04 ** NO ** 3rd-Deriv 2.44872859e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.72500,12.29440] at 1057 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgPa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgPa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgPa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgPa.dat") ==> Suspected discontinuity encountered at r=1.74499968e+00 (|T^5| = 2.78701945e+00) ==> Suspected discontinuity encountered at r=1.75499968e+00 (|T^5| = 2.45085649e+00) ==> Suspected discontinuity encountered at r=1.76499968e+00 (|T^5| = 2.22541179e+00) ==> Suspected discontinuity encountered at r=1.77499968e+00 (|T^5| = 1.96118403e+00) ==> Suspected discontinuity encountered at r=1.78499968e+00 (|T^5| = 1.76991895e+00) ==> Suspected discontinuity encountered at r=1.79499968e+00 (|T^5| = 1.56985784e+00) ==> Suspected discontinuity encountered at r=1.80499968e+00 (|T^5| = 1.41638226e+00) ==> Suspected discontinuity encountered at r=1.81499968e+00 (|T^5| = 1.26080518e+00) ==> Suspected discontinuity encountered at r=1.82499968e+00 (|T^5| = 1.13440120e+00) ==> Suspected discontinuity encountered at r=1.83499968e+00 (|T^5| = 1.01302797e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--Pb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.90999970e+00 -1.18926794e+00 34 68 none Cutoff separation: 1.03700500e+01 -2.43636643e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -2.43636643e-12 yes 1st-Deriv 6.72302582e-04 ** NO ** 2nd-Deriv -4.53628233e-04 ** NO ** 3rd-Deriv 3.49714355e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.45500,10.37005] at 892 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgPb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgPb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgPb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgPb.dat") ==> Suspected discontinuity encountered at r=1.47499985e+00 (|T^5| = 8.80465145e+00) ==> Suspected discontinuity encountered at r=1.48499985e+00 (|T^5| = 7.68040724e+00) ==> Suspected discontinuity encountered at r=1.49499985e+00 (|T^5| = 6.74408446e+00) ==> Suspected discontinuity encountered at r=1.50499985e+00 (|T^5| = 5.87062343e+00) ==> Suspected discontinuity encountered at r=1.51499985e+00 (|T^5| = 5.17299398e+00) ==> Suspected discontinuity encountered at r=1.52499985e+00 (|T^5| = 4.52100163e+00) ==> Suspected discontinuity encountered at r=1.53499985e+00 (|T^5| = 3.97289956e+00) ==> Suspected discontinuity encountered at r=1.54499985e+00 (|T^5| = 3.49370532e+00) ==> Suspected discontinuity encountered at r=1.55499985e+00 (|T^5| = 3.06175571e+00) ==> Suspected discontinuity encountered at r=1.56499985e+00 (|T^5| = 2.70386260e+00) ==> Suspected discontinuity encountered at r=1.57499985e+00 (|T^5| = 2.38234201e+00) ==> Suspected discontinuity encountered at r=1.58499985e+00 (|T^5| = 2.08766569e+00) ==> Suspected discontinuity encountered at r=1.59499985e+00 (|T^5| = 1.85681678e+00) ==> Suspected discontinuity encountered at r=1.60499985e+00 (|T^5| = 1.62542086e+00) ==> Suspected discontinuity encountered at r=1.61499985e+00 (|T^5| = 1.44627077e+00) ==> Suspected discontinuity encountered at r=1.62499985e+00 (|T^5| = 1.27345703e+00) ==> Suspected discontinuity encountered at r=1.63499985e+00 (|T^5| = 1.12743669e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--Pd ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.84000297e+00 -1.50245037e+00 34 68 none Cutoff separation: 1.01205950e+01 -4.91600272e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -4.91600272e-12 yes 1st-Deriv 8.70289881e-04 ** NO ** 2nd-Deriv -6.01691719e-04 ** NO ** 3rd-Deriv 4.75293884e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.42000,10.12059] at 871 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgPd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgPd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgPd.dat") ==> Suspected discontinuity encountered at r=1.44000148e+00 (|T^5| = 1.01826436e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgPd.dat") ==> Suspected discontinuity encountered at r=1.44000148e+00 (|T^5| = 1.34190899e+01) ==> Suspected discontinuity encountered at r=1.45000148e+00 (|T^5| = 1.16599115e+01) ==> Suspected discontinuity encountered at r=1.46000148e+00 (|T^5| = 1.01880102e+01) ==> Suspected discontinuity encountered at r=1.47000148e+00 (|T^5| = 8.87026101e+00) ==> Suspected discontinuity encountered at r=1.48000148e+00 (|T^5| = 7.76384975e+00) ==> Suspected discontinuity encountered at r=1.49000148e+00 (|T^5| = 6.77810123e+00) ==> Suspected discontinuity encountered at r=1.50000148e+00 (|T^5| = 5.94328753e+00) ==> Suspected discontinuity encountered at r=1.51000148e+00 (|T^5| = 5.18987631e+00) ==> Suspected discontinuity encountered at r=1.52000148e+00 (|T^5| = 4.56176879e+00) ==> Suspected discontinuity encountered at r=1.53000148e+00 (|T^5| = 4.00168787e+00) ==> Suspected discontinuity encountered at r=1.54000148e+00 (|T^5| = 3.50350536e+00) ==> Suspected discontinuity encountered at r=1.55000148e+00 (|T^5| = 3.09627786e+00) ==> Suspected discontinuity encountered at r=1.56000148e+00 (|T^5| = 2.70399559e+00) ==> Suspected discontinuity encountered at r=1.57000148e+00 (|T^5| = 2.39741791e+00) ==> Suspected discontinuity encountered at r=1.58000148e+00 (|T^5| = 2.10416638e+00) ==> Suspected discontinuity encountered at r=1.59000148e+00 (|T^5| = 1.85012885e+00) ==> Suspected discontinuity encountered at r=1.60000148e+00 (|T^5| = 1.64528576e+00) ==> Suspected discontinuity encountered at r=1.61000148e+00 (|T^5| = 1.44621583e+00) ==> Suspected discontinuity encountered at r=1.62000148e+00 (|T^5| = 1.27333445e+00) ==> Suspected discontinuity encountered at r=1.63000148e+00 (|T^5| = 1.13494226e+00) ==> Suspected discontinuity encountered at r=1.64000148e+00 (|T^5| = 1.00021264e+00) ==> Suspected discontinuity encountered at r=1.00900015e+01 (|T^5| = 4.41915165e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--Pm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.44000382e+00 -2.31019401e+00 33 66 none Cutoff separation: 1.22587500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.10476995e-03 ** NO ** 2nd-Deriv -6.30607227e-04 ** NO ** 3rd-Deriv 4.11091265e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.72000,12.25875] at 1054 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgPm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgPm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgPm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgPm.dat") ==> Suspected discontinuity encountered at r=1.74000191e+00 (|T^5| = 4.73291167e+00) ==> Suspected discontinuity encountered at r=1.75000191e+00 (|T^5| = 4.20639786e+00) ==> Suspected discontinuity encountered at r=1.76000191e+00 (|T^5| = 3.73363409e+00) ==> Suspected discontinuity encountered at r=1.77000191e+00 (|T^5| = 3.36705707e+00) ==> Suspected discontinuity encountered at r=1.78000191e+00 (|T^5| = 3.01294673e+00) ==> Suspected discontinuity encountered at r=1.79000191e+00 (|T^5| = 2.65329452e+00) ==> Suspected discontinuity encountered at r=1.80000191e+00 (|T^5| = 2.40842862e+00) ==> Suspected discontinuity encountered at r=1.81000191e+00 (|T^5| = 2.15314473e+00) ==> Suspected discontinuity encountered at r=1.82000191e+00 (|T^5| = 1.91546530e+00) ==> Suspected discontinuity encountered at r=1.83000191e+00 (|T^5| = 1.73344590e+00) ==> Suspected discontinuity encountered at r=1.84000191e+00 (|T^5| = 1.53637175e+00) ==> Suspected discontinuity encountered at r=1.85000191e+00 (|T^5| = 1.39266294e+00) ==> Suspected discontinuity encountered at r=1.86000191e+00 (|T^5| = 1.24973148e+00) ==> Suspected discontinuity encountered at r=1.87000191e+00 (|T^5| = 1.11251570e+00) ==> Suspected discontinuity encountered at r=1.88000191e+00 (|T^5| = 1.01384337e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--Po ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.85000410e+00 -1.76851700e+00 34 68 none Cutoff separation: 1.01562350e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.02081301e-03 ** NO ** 2nd-Deriv -7.03299220e-04 ** NO ** 3rd-Deriv 5.53452722e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.42500,10.15624] at 874 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgPo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgPo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgPo.dat") ==> Suspected discontinuity encountered at r=1.44500205e+00 (|T^5| = 1.17078495e+00) ==> Suspected discontinuity encountered at r=1.45500205e+00 (|T^5| = 1.02736491e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgPo.dat") ==> Suspected discontinuity encountered at r=1.44500205e+00 (|T^5| = 1.53138197e+01) ==> Suspected discontinuity encountered at r=1.45500205e+00 (|T^5| = 1.34152781e+01) ==> Suspected discontinuity encountered at r=1.46500205e+00 (|T^5| = 1.16488578e+01) ==> Suspected discontinuity encountered at r=1.47500205e+00 (|T^5| = 1.02021007e+01) ==> Suspected discontinuity encountered at r=1.48500205e+00 (|T^5| = 8.89192423e+00) ==> Suspected discontinuity encountered at r=1.49500205e+00 (|T^5| = 7.80857786e+00) ==> Suspected discontinuity encountered at r=1.50500205e+00 (|T^5| = 6.79842525e+00) ==> Suspected discontinuity encountered at r=1.51500205e+00 (|T^5| = 5.99831527e+00) ==> Suspected discontinuity encountered at r=1.52500205e+00 (|T^5| = 5.21896415e+00) ==> Suspected discontinuity encountered at r=1.53500205e+00 (|T^5| = 4.61791485e+00) ==> Suspected discontinuity encountered at r=1.54500205e+00 (|T^5| = 4.02940413e+00) ==> Suspected discontinuity encountered at r=1.55500205e+00 (|T^5| = 3.56361237e+00) ==> Suspected discontinuity encountered at r=1.56500205e+00 (|T^5| = 3.11578194e+00) ==> Suspected discontinuity encountered at r=1.57500205e+00 (|T^5| = 2.76426220e+00) ==> Suspected discontinuity encountered at r=1.58500205e+00 (|T^5| = 2.42017633e+00) ==> Suspected discontinuity encountered at r=1.59500205e+00 (|T^5| = 2.14165144e+00) ==> Suspected discontinuity encountered at r=1.60500205e+00 (|T^5| = 1.89343448e+00) ==> Suspected discontinuity encountered at r=1.61500205e+00 (|T^5| = 1.66782907e+00) ==> Suspected discontinuity encountered at r=1.62500205e+00 (|T^5| = 1.47276288e+00) ==> Suspected discontinuity encountered at r=1.63500205e+00 (|T^5| = 1.31194477e+00) ==> Suspected discontinuity encountered at r=1.64500205e+00 (|T^5| = 1.15239820e+00) ==> Suspected discontinuity encountered at r=1.65500205e+00 (|T^5| = 1.02622251e+00) ==> Suspected discontinuity encountered at r=1.01250021e+01 (|T^5| = 1.07585019e+01) ----------------------------------------------------------------------------------------------------- DIMER Ag--Pr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.48000276e+00 -1.46274162e+00 33 66 none Cutoff separation: 1.24013000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 6.91461495e-04 ** NO ** 2nd-Deriv -3.90139048e-04 ** NO ** 3rd-Deriv 2.51485100e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.74000,12.40130] at 1067 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgPr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgPr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgPr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgPr.dat") ==> Suspected discontinuity encountered at r=1.76000138e+00 (|T^5| = 2.71411766e+00) ==> Suspected discontinuity encountered at r=1.77000138e+00 (|T^5| = 2.48235836e+00) ==> Suspected discontinuity encountered at r=1.78000138e+00 (|T^5| = 2.14097127e+00) ==> Suspected discontinuity encountered at r=1.79000138e+00 (|T^5| = 1.97570985e+00) ==> Suspected discontinuity encountered at r=1.80000138e+00 (|T^5| = 1.72279436e+00) ==> Suspected discontinuity encountered at r=1.81000138e+00 (|T^5| = 1.58209506e+00) ==> Suspected discontinuity encountered at r=1.82000138e+00 (|T^5| = 1.38837363e+00) ==> Suspected discontinuity encountered at r=1.83000138e+00 (|T^5| = 1.25320953e+00) ==> Suspected discontinuity encountered at r=1.84000138e+00 (|T^5| = 1.12827164e+00) ==> Suspected discontinuity encountered at r=1.85000138e+00 (|T^5| = 1.01413525e+00) ==> Suspected discontinuity encountered at r=1.23700014e+01 (|T^5| = 6.16210108e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--Pt ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.80999955e+00 -2.27382953e+00 34 68 none Cutoff separation: 1.00136900e+01 -1.05755990e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.05755990e-11 yes 1st-Deriv 1.33115850e-03 ** NO ** 2nd-Deriv -9.30147395e-04 ** NO ** 3rd-Deriv 7.42594749e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.40500,10.01369] at 861 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgPt.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgPt.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgPt.dat") ==> Suspected discontinuity encountered at r=1.42499977e+00 (|T^5| = 1.65432296e+00) ==> Suspected discontinuity encountered at r=1.43499977e+00 (|T^5| = 1.44903788e+00) ==> Suspected discontinuity encountered at r=1.44499977e+00 (|T^5| = 1.27037735e+00) ==> Suspected discontinuity encountered at r=1.45499977e+00 (|T^5| = 1.11477645e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgPt.dat") ==> Suspected discontinuity encountered at r=1.42499977e+00 (|T^5| = 2.19223436e+01) ==> Suspected discontinuity encountered at r=1.43499977e+00 (|T^5| = 1.91709565e+01) ==> Suspected discontinuity encountered at r=1.44499977e+00 (|T^5| = 1.66586652e+01) ==> Suspected discontinuity encountered at r=1.45499977e+00 (|T^5| = 1.45022744e+01) ==> Suspected discontinuity encountered at r=1.46499977e+00 (|T^5| = 1.26741303e+01) ==> Suspected discontinuity encountered at r=1.47499977e+00 (|T^5| = 1.10540628e+01) ==> Suspected discontinuity encountered at r=1.48499977e+00 (|T^5| = 9.66539349e+00) ==> Suspected discontinuity encountered at r=1.49499977e+00 (|T^5| = 8.45191509e+00) ==> Suspected discontinuity encountered at r=1.50499977e+00 (|T^5| = 7.39742758e+00) ==> Suspected discontinuity encountered at r=1.51499977e+00 (|T^5| = 6.48531923e+00) ==> Suspected discontinuity encountered at r=1.52499977e+00 (|T^5| = 5.68668261e+00) ==> Suspected discontinuity encountered at r=1.53499977e+00 (|T^5| = 4.99695193e+00) ==> Suspected discontinuity encountered at r=1.54499977e+00 (|T^5| = 4.37439899e+00) ==> Suspected discontinuity encountered at r=1.55499977e+00 (|T^5| = 3.87050692e+00) ==> Suspected discontinuity encountered at r=1.56499977e+00 (|T^5| = 3.37387063e+00) ==> Suspected discontinuity encountered at r=1.57499977e+00 (|T^5| = 3.00807990e+00) ==> Suspected discontinuity encountered at r=1.58499977e+00 (|T^5| = 2.61582191e+00) ==> Suspected discontinuity encountered at r=1.59499977e+00 (|T^5| = 2.33674307e+00) ==> Suspected discontinuity encountered at r=1.60499977e+00 (|T^5| = 2.04337588e+00) ==> Suspected discontinuity encountered at r=1.61499977e+00 (|T^5| = 1.81048579e+00) ==> Suspected discontinuity encountered at r=1.62499977e+00 (|T^5| = 1.60634469e+00) ==> Suspected discontinuity encountered at r=1.63499977e+00 (|T^5| = 1.41633349e+00) ==> Suspected discontinuity encountered at r=1.64499977e+00 (|T^5| = 1.25030252e+00) ==> Suspected discontinuity encountered at r=1.65499977e+00 (|T^5| = 1.11756784e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--Pu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.32000141e+00 -8.78773831e-01 33 66 none Cutoff separation: 1.18311000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 4.35435845e-04 ** NO ** 2nd-Deriv -2.57523551e-04 ** NO ** 3rd-Deriv 1.73988742e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.66000,11.83110] at 1018 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgPu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgPu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgPu.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgPu.dat") ==> Suspected discontinuity encountered at r=1.68000071e+00 (|T^5| = 2.35728104e+00) ==> Suspected discontinuity encountered at r=1.69000071e+00 (|T^5| = 2.09452133e+00) ==> Suspected discontinuity encountered at r=1.70000071e+00 (|T^5| = 1.85596589e+00) ==> Suspected discontinuity encountered at r=1.71000071e+00 (|T^5| = 1.69536836e+00) ==> Suspected discontinuity encountered at r=1.72000071e+00 (|T^5| = 1.42919281e+00) ==> Suspected discontinuity encountered at r=1.73000071e+00 (|T^5| = 1.33251775e+00) ==> Suspected discontinuity encountered at r=1.74000071e+00 (|T^5| = 1.17318415e+00) ==> Suspected discontinuity encountered at r=1.75000071e+00 (|T^5| = 1.03997276e+00) ==> Suspected discontinuity encountered at r=1.18000007e+01 (|T^5| = 3.45386719e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--Ra ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.66000078e+00 -1.67797010e+00 34 68 none Cutoff separation: 1.30427500e+01 -3.77602181e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -3.77602181e-12 yes 1st-Deriv 7.54189448e-04 ** NO ** 2nd-Deriv -4.04601445e-04 ** NO ** 3rd-Deriv 2.48000464e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.83000,13.04275] at 1122 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgRa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgRa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgRa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgRa.dat") ==> Suspected discontinuity encountered at r=1.85000039e+00 (|T^5| = 2.12331608e+00) ==> Suspected discontinuity encountered at r=1.86000039e+00 (|T^5| = 1.90594337e+00) ==> Suspected discontinuity encountered at r=1.87000039e+00 (|T^5| = 1.70461501e+00) ==> Suspected discontinuity encountered at r=1.88000039e+00 (|T^5| = 1.54853983e+00) ==> Suspected discontinuity encountered at r=1.89000039e+00 (|T^5| = 1.37388220e+00) ==> Suspected discontinuity encountered at r=1.90000039e+00 (|T^5| = 1.25438304e+00) ==> Suspected discontinuity encountered at r=1.91000039e+00 (|T^5| = 1.12715659e+00) ==> Suspected discontinuity encountered at r=1.30100004e+01 (|T^5| = 1.21001548e+01) ----------------------------------------------------------------------------------------------------- DIMER Ag--Rb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.64999964e+00 -8.78075805e-01 34 68 none Cutoff separation: 1.30071000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.95748061e-04 ** NO ** 2nd-Deriv -2.12894799e-04 ** NO ** 3rd-Deriv 1.30804003e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.82500,13.00710] at 1119 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgRb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgRb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgRb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgRb.dat") ==> Suspected discontinuity encountered at r=1.84499982e+00 (|T^5| = 1.13538833e+00) ==> Suspected discontinuity encountered at r=1.85499982e+00 (|T^5| = 1.01054004e+00) ==> Suspected discontinuity encountered at r=1.29749998e+01 (|T^5| = 5.42818352e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--Re ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.95999977e+00 -2.70342642e+00 34 68 none Cutoff separation: 1.05482500e+01 -5.32826734e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -5.32826734e-12 yes 1st-Deriv 1.50243286e-03 ** NO ** 2nd-Deriv -9.96622775e-04 ** NO ** 3rd-Deriv 7.55343745e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.48000,10.54825] at 907 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgRe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgRe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgRe.dat") ==> Suspected discontinuity encountered at r=1.49999988e+00 (|T^5| = 1.38937715e+00) ==> Suspected discontinuity encountered at r=1.50999988e+00 (|T^5| = 1.22505389e+00) ==> Suspected discontinuity encountered at r=1.51999988e+00 (|T^5| = 1.08100418e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgRe.dat") ==> Suspected discontinuity encountered at r=1.49999988e+00 (|T^5| = 1.75255412e+01) ==> Suspected discontinuity encountered at r=1.50999988e+00 (|T^5| = 1.53952499e+01) ==> Suspected discontinuity encountered at r=1.51999988e+00 (|T^5| = 1.34541822e+01) ==> Suspected discontinuity encountered at r=1.52999988e+00 (|T^5| = 1.18574965e+01) ==> Suspected discontinuity encountered at r=1.53999988e+00 (|T^5| = 1.03401130e+01) ==> Suspected discontinuity encountered at r=1.54999988e+00 (|T^5| = 9.16685246e+00) ==> Suspected discontinuity encountered at r=1.55999988e+00 (|T^5| = 8.00698396e+00) ==> Suspected discontinuity encountered at r=1.56999988e+00 (|T^5| = 7.06685405e+00) ==> Suspected discontinuity encountered at r=1.57999988e+00 (|T^5| = 6.23393004e+00) ==> Suspected discontinuity encountered at r=1.58999988e+00 (|T^5| = 5.48742996e+00) ==> Suspected discontinuity encountered at r=1.59999988e+00 (|T^5| = 4.83605517e+00) ==> Suspected discontinuity encountered at r=1.60999988e+00 (|T^5| = 4.29338740e+00) ==> Suspected discontinuity encountered at r=1.61999988e+00 (|T^5| = 3.76553649e+00) ==> Suspected discontinuity encountered at r=1.62999988e+00 (|T^5| = 3.35852411e+00) ==> Suspected discontinuity encountered at r=1.63999988e+00 (|T^5| = 2.94654810e+00) ==> Suspected discontinuity encountered at r=1.64999988e+00 (|T^5| = 2.62995413e+00) ==> Suspected discontinuity encountered at r=1.65999988e+00 (|T^5| = 2.32309311e+00) ==> Suspected discontinuity encountered at r=1.66999988e+00 (|T^5| = 2.05924629e+00) ==> Suspected discontinuity encountered at r=1.67999988e+00 (|T^5| = 1.83589139e+00) ==> Suspected discontinuity encountered at r=1.68999988e+00 (|T^5| = 1.61439958e+00) ==> Suspected discontinuity encountered at r=1.69999988e+00 (|T^5| = 1.44727939e+00) ==> Suspected discontinuity encountered at r=1.70999988e+00 (|T^5| = 1.31233386e+00) ==> Suspected discontinuity encountered at r=1.71999988e+00 (|T^5| = 1.11132827e+00) ==> Suspected discontinuity encountered at r=1.72999988e+00 (|T^5| = 1.02569140e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--Rf ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.02000098e+00 -2.23168364e+00 34 68 none Cutoff separation: 1.07620500e+01 -1.28969144e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.28969144e-12 yes 1st-Deriv 1.21563571e-03 ** NO ** 2nd-Deriv -7.90359343e-04 ** NO ** 3rd-Deriv 5.87115878e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.51000,10.76205] at 926 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgRf.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgRf.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgRf.dat") ==> Suspected discontinuity encountered at r=1.53000049e+00 (|T^5| = 1.00278006e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgRf.dat") ==> Suspected discontinuity encountered at r=1.53000049e+00 (|T^5| = 1.24400582e+01) ==> Suspected discontinuity encountered at r=1.54000049e+00 (|T^5| = 1.09015806e+01) ==> Suspected discontinuity encountered at r=1.55000049e+00 (|T^5| = 9.57724178e+00) ==> Suspected discontinuity encountered at r=1.56000049e+00 (|T^5| = 8.44117831e+00) ==> Suspected discontinuity encountered at r=1.57000049e+00 (|T^5| = 7.42633732e+00) ==> Suspected discontinuity encountered at r=1.58000049e+00 (|T^5| = 6.52347158e+00) ==> Suspected discontinuity encountered at r=1.59000049e+00 (|T^5| = 5.78522878e+00) ==> Suspected discontinuity encountered at r=1.60000049e+00 (|T^5| = 5.07581246e+00) ==> Suspected discontinuity encountered at r=1.61000049e+00 (|T^5| = 4.49773320e+00) ==> Suspected discontinuity encountered at r=1.62000049e+00 (|T^5| = 3.96943358e+00) ==> Suspected discontinuity encountered at r=1.63000049e+00 (|T^5| = 3.52199288e+00) ==> Suspected discontinuity encountered at r=1.64000049e+00 (|T^5| = 3.09204514e+00) ==> Suspected discontinuity encountered at r=1.65000049e+00 (|T^5| = 2.77016141e+00) ==> Suspected discontinuity encountered at r=1.66000049e+00 (|T^5| = 2.43240613e+00) ==> Suspected discontinuity encountered at r=1.67000049e+00 (|T^5| = 2.16711949e+00) ==> Suspected discontinuity encountered at r=1.68000049e+00 (|T^5| = 1.92430678e+00) ==> Suspected discontinuity encountered at r=1.69000049e+00 (|T^5| = 1.70292833e+00) ==> Suspected discontinuity encountered at r=1.70000049e+00 (|T^5| = 1.51774198e+00) ==> Suspected discontinuity encountered at r=1.71000049e+00 (|T^5| = 1.37315964e+00) ==> Suspected discontinuity encountered at r=1.72000049e+00 (|T^5| = 1.17266657e+00) ==> Suspected discontinuity encountered at r=1.73000049e+00 (|T^5| = 1.07697722e+00) ==> Suspected discontinuity encountered at r=1.07300005e+01 (|T^5| = 1.99827885e+01) ----------------------------------------------------------------------------------------------------- DIMER Ag--Rg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.65999933e+00 -1.84849481e+00 32 64 none Cutoff separation: 9.47915000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.14318061e-03 ** NO ** 2nd-Deriv -8.43873947e-04 ** NO ** 3rd-Deriv 7.11469229e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.33000,9.47915] at 815 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgRg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgRg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgRg.dat") ==> Suspected discontinuity encountered at r=1.34999967e+00 (|T^5| = 1.93874439e+00) ==> Suspected discontinuity encountered at r=1.35999967e+00 (|T^5| = 1.68575025e+00) ==> Suspected discontinuity encountered at r=1.36999967e+00 (|T^5| = 1.46729644e+00) ==> Suspected discontinuity encountered at r=1.37999967e+00 (|T^5| = 1.27845639e+00) ==> Suspected discontinuity encountered at r=1.38999967e+00 (|T^5| = 1.11497972e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgRg.dat") ==> Suspected discontinuity encountered at r=1.34999967e+00 (|T^5| = 2.71801887e+01) ==> Suspected discontinuity encountered at r=1.35999967e+00 (|T^5| = 2.34979767e+01) ==> Suspected discontinuity encountered at r=1.36999967e+00 (|T^5| = 2.02817207e+01) ==> Suspected discontinuity encountered at r=1.37999967e+00 (|T^5| = 1.75588456e+01) ==> Suspected discontinuity encountered at r=1.38999967e+00 (|T^5| = 1.51980650e+01) ==> Suspected discontinuity encountered at r=1.39999967e+00 (|T^5| = 1.31645111e+01) ==> Suspected discontinuity encountered at r=1.40999967e+00 (|T^5| = 1.14432098e+01) ==> Suspected discontinuity encountered at r=1.41999967e+00 (|T^5| = 9.91074815e+00) ==> Suspected discontinuity encountered at r=1.42999967e+00 (|T^5| = 8.65575435e+00) ==> Suspected discontinuity encountered at r=1.43999967e+00 (|T^5| = 7.48750136e+00) ==> Suspected discontinuity encountered at r=1.44999967e+00 (|T^5| = 6.55165736e+00) ==> Suspected discontinuity encountered at r=1.45999967e+00 (|T^5| = 5.71165222e+00) ==> Suspected discontinuity encountered at r=1.46999967e+00 (|T^5| = 4.96956527e+00) ==> Suspected discontinuity encountered at r=1.47999967e+00 (|T^5| = 4.34969884e+00) ==> Suspected discontinuity encountered at r=1.48999967e+00 (|T^5| = 3.80565371e+00) ==> Suspected discontinuity encountered at r=1.49999967e+00 (|T^5| = 3.32708514e+00) ==> Suspected discontinuity encountered at r=1.50999967e+00 (|T^5| = 2.91044503e+00) ==> Suspected discontinuity encountered at r=1.51999967e+00 (|T^5| = 2.55884665e+00) ==> Suspected discontinuity encountered at r=1.52999967e+00 (|T^5| = 2.23819227e+00) ==> Suspected discontinuity encountered at r=1.53999967e+00 (|T^5| = 1.97181276e+00) ==> Suspected discontinuity encountered at r=1.54999967e+00 (|T^5| = 1.72481474e+00) ==> Suspected discontinuity encountered at r=1.55999967e+00 (|T^5| = 1.52753909e+00) ==> Suspected discontinuity encountered at r=1.56999967e+00 (|T^5| = 1.33452566e+00) ==> Suspected discontinuity encountered at r=1.57999967e+00 (|T^5| = 1.18244419e+00) ==> Suspected discontinuity encountered at r=1.58999967e+00 (|T^5| = 1.03893399e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--Rh ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.87000077e+00 -1.99029626e+00 34 68 none Cutoff separation: 1.02275000e+01 -1.00296767e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.00296767e-11 yes 1st-Deriv 1.14081899e-03 ** NO ** 2nd-Deriv -7.80482914e-04 ** NO ** 3rd-Deriv 6.10081916e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.43500,10.22750] at 880 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgRh.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgRh.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgRh.dat") ==> Suspected discontinuity encountered at r=1.45500038e+00 (|T^5| = 1.25745616e+00) ==> Suspected discontinuity encountered at r=1.46500038e+00 (|T^5| = 1.10444519e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgRh.dat") ==> Suspected discontinuity encountered at r=1.45500038e+00 (|T^5| = 1.63875765e+01) ==> Suspected discontinuity encountered at r=1.46500038e+00 (|T^5| = 1.42752153e+01) ==> Suspected discontinuity encountered at r=1.47500038e+00 (|T^5| = 1.24726155e+01) ==> Suspected discontinuity encountered at r=1.48500038e+00 (|T^5| = 1.09051749e+01) ==> Suspected discontinuity encountered at r=1.49500038e+00 (|T^5| = 9.53032098e+00) ==> Suspected discontinuity encountered at r=1.50500038e+00 (|T^5| = 8.34681629e+00) ==> Suspected discontinuity encountered at r=1.51500038e+00 (|T^5| = 7.32208276e+00) ==> Suspected discontinuity encountered at r=1.52500038e+00 (|T^5| = 6.40390518e+00) ==> Suspected discontinuity encountered at r=1.53500038e+00 (|T^5| = 5.63470567e+00) ==> Suspected discontinuity encountered at r=1.54500038e+00 (|T^5| = 4.95450209e+00) ==> Suspected discontinuity encountered at r=1.55500038e+00 (|T^5| = 4.32971945e+00) ==> Suspected discontinuity encountered at r=1.56500038e+00 (|T^5| = 3.85090108e+00) ==> Suspected discontinuity encountered at r=1.57500038e+00 (|T^5| = 3.35281571e+00) ==> Suspected discontinuity encountered at r=1.58500038e+00 (|T^5| = 2.98102862e+00) ==> Suspected discontinuity encountered at r=1.59500038e+00 (|T^5| = 2.61328921e+00) ==> Suspected discontinuity encountered at r=1.60500038e+00 (|T^5| = 2.31869500e+00) ==> Suspected discontinuity encountered at r=1.61500038e+00 (|T^5| = 2.03921833e+00) ==> Suspected discontinuity encountered at r=1.62500038e+00 (|T^5| = 1.80949237e+00) ==> Suspected discontinuity encountered at r=1.63500038e+00 (|T^5| = 1.59937688e+00) ==> Suspected discontinuity encountered at r=1.64500038e+00 (|T^5| = 1.41146585e+00) ==> Suspected discontinuity encountered at r=1.65500038e+00 (|T^5| = 1.25913747e+00) ==> Suspected discontinuity encountered at r=1.66500038e+00 (|T^5| = 1.10801010e+00) ==> Suspected discontinuity encountered at r=1.01950004e+01 (|T^5| = 2.21221397e+01) ----------------------------------------------------------------------------------------------------- DIMER Ag--Rn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.95000424e+00 -1.88147005e-01 34 68 none Cutoff separation: 1.05126000e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.04919324e-04 ** NO ** 2nd-Deriv -6.98336499e-05 ** NO ** 3rd-Deriv 5.30962479e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.47500,10.51260] at 904 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgRn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgRn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgRn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgRn.dat") ==> Suspected discontinuity encountered at r=1.49500212e+00 (|T^5| = 1.25244346e+00) ==> Suspected discontinuity encountered at r=1.50500212e+00 (|T^5| = 1.09587860e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--Ru ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.90999969e+00 -1.79723419e+00 34 68 none Cutoff separation: 1.03700500e+01 -8.52648442e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -8.52648442e-12 yes 1st-Deriv 1.01599072e-03 ** NO ** 2nd-Deriv -6.85527750e-04 ** NO ** 3rd-Deriv 5.28492016e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.45500,10.37005] at 892 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgRu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgRu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgRu.dat") ==> Suspected discontinuity encountered at r=1.47499985e+00 (|T^5| = 1.03517323e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgRu.dat") ==> Suspected discontinuity encountered at r=1.47499985e+00 (|T^5| = 1.32986862e+01) ==> Suspected discontinuity encountered at r=1.48499985e+00 (|T^5| = 1.16165411e+01) ==> Suspected discontinuity encountered at r=1.49499985e+00 (|T^5| = 1.01838006e+01) ==> Suspected discontinuity encountered at r=1.50499985e+00 (|T^5| = 8.88037560e+00) ==> Suspected discontinuity encountered at r=1.51499985e+00 (|T^5| = 7.81177669e+00) ==> Suspected discontinuity encountered at r=1.52499985e+00 (|T^5| = 6.83051069e+00) ==> Suspected discontinuity encountered at r=1.53499985e+00 (|T^5| = 6.00885314e+00) ==> Suspected discontinuity encountered at r=1.54499985e+00 (|T^5| = 5.27569423e+00) ==> Suspected discontinuity encountered at r=1.55499985e+00 (|T^5| = 4.62901245e+00) ==> Suspected discontinuity encountered at r=1.56499985e+00 (|T^5| = 4.09120654e+00) ==> Suspected discontinuity encountered at r=1.57499985e+00 (|T^5| = 3.58581220e+00) ==> Suspected discontinuity encountered at r=1.58499985e+00 (|T^5| = 3.17178922e+00) ==> Suspected discontinuity encountered at r=1.59499985e+00 (|T^5| = 2.79200968e+00) ==> Suspected discontinuity encountered at r=1.60499985e+00 (|T^5| = 2.46790204e+00) ==> Suspected discontinuity encountered at r=1.61499985e+00 (|T^5| = 2.17695191e+00) ==> Suspected discontinuity encountered at r=1.62499985e+00 (|T^5| = 1.92698057e+00) ==> Suspected discontinuity encountered at r=1.63499985e+00 (|T^5| = 1.70820071e+00) ==> Suspected discontinuity encountered at r=1.64499985e+00 (|T^5| = 1.50230638e+00) ==> Suspected discontinuity encountered at r=1.65499985e+00 (|T^5| = 1.34451593e+00) ==> Suspected discontinuity encountered at r=1.66499985e+00 (|T^5| = 1.18161904e+00) ==> Suspected discontinuity encountered at r=1.67499985e+00 (|T^5| = 1.05244748e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--S ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.50000360e+00 -2.68219655e+00 32 64 none Cutoff separation: 8.90897500e+00 -8.00561830e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -8.00561830e-12 yes 1st-Deriv 1.76495477e-03 ** NO ** 2nd-Deriv -1.38618752e-03 ** NO ** 3rd-Deriv 1.24390865e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.25000,8.90897] at 766 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgS.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgS.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgS.dat") ==> Suspected discontinuity encountered at r=1.27000180e+00 (|T^5| = 4.24892429e+00) ==> Suspected discontinuity encountered at r=1.28000180e+00 (|T^5| = 3.66232416e+00) ==> Suspected discontinuity encountered at r=1.29000180e+00 (|T^5| = 3.16039677e+00) ==> Suspected discontinuity encountered at r=1.30000180e+00 (|T^5| = 2.73035069e+00) ==> Suspected discontinuity encountered at r=1.31000180e+00 (|T^5| = 2.36142205e+00) ==> Suspected discontinuity encountered at r=1.32000180e+00 (|T^5| = 2.04462079e+00) ==> Suspected discontinuity encountered at r=1.33000180e+00 (|T^5| = 1.77222152e+00) ==> Suspected discontinuity encountered at r=1.34000180e+00 (|T^5| = 1.53775636e+00) ==> Suspected discontinuity encountered at r=1.35000180e+00 (|T^5| = 1.33571499e+00) ==> Suspected discontinuity encountered at r=1.36000180e+00 (|T^5| = 1.16140366e+00) ==> Suspected discontinuity encountered at r=1.37000180e+00 (|T^5| = 1.01089760e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgS.dat") ==> Suspected discontinuity encountered at r=1.27000180e+00 (|T^5| = 6.33971301e+01) ==> Suspected discontinuity encountered at r=1.28000180e+00 (|T^5| = 5.41937837e+01) ==> Suspected discontinuity encountered at r=1.29000180e+00 (|T^5| = 4.63907801e+01) ==> Suspected discontinuity encountered at r=1.30000180e+00 (|T^5| = 3.97889083e+01) ==> Suspected discontinuity encountered at r=1.31000180e+00 (|T^5| = 3.41615856e+01) ==> Suspected discontinuity encountered at r=1.32000180e+00 (|T^5| = 2.93369218e+01) ==> Suspected discontinuity encountered at r=1.33000180e+00 (|T^5| = 2.52388157e+01) ==> Suspected discontinuity encountered at r=1.34000180e+00 (|T^5| = 2.17456261e+01) ==> Suspected discontinuity encountered at r=1.35000180e+00 (|T^5| = 1.87498859e+01) ==> Suspected discontinuity encountered at r=1.36000180e+00 (|T^5| = 1.61697183e+01) ==> Suspected discontinuity encountered at r=1.37000180e+00 (|T^5| = 1.39945810e+01) ==> Suspected discontinuity encountered at r=1.38000180e+00 (|T^5| = 1.20839473e+01) ==> Suspected discontinuity encountered at r=1.39000180e+00 (|T^5| = 1.04783080e+01) ==> Suspected discontinuity encountered at r=1.40000180e+00 (|T^5| = 9.06959461e+00) ==> Suspected discontinuity encountered at r=1.41000180e+00 (|T^5| = 7.87963098e+00) ==> Suspected discontinuity encountered at r=1.42000180e+00 (|T^5| = 6.84174939e+00) ==> Suspected discontinuity encountered at r=1.43000180e+00 (|T^5| = 5.94468109e+00) ==> Suspected discontinuity encountered at r=1.44000180e+00 (|T^5| = 5.17222607e+00) ==> Suspected discontinuity encountered at r=1.45000180e+00 (|T^5| = 4.51275128e+00) ==> Suspected discontinuity encountered at r=1.46000180e+00 (|T^5| = 3.92919031e+00) ==> Suspected discontinuity encountered at r=1.47000180e+00 (|T^5| = 3.42454768e+00) ==> Suspected discontinuity encountered at r=1.48000180e+00 (|T^5| = 3.00339614e+00) ==> Suspected discontinuity encountered at r=1.49000180e+00 (|T^5| = 2.61411610e+00) ==> Suspected discontinuity encountered at r=1.50000180e+00 (|T^5| = 2.29672704e+00) ==> Suspected discontinuity encountered at r=1.51000180e+00 (|T^5| = 2.00148347e+00) ==> Suspected discontinuity encountered at r=1.52000180e+00 (|T^5| = 1.76420741e+00) ==> Suspected discontinuity encountered at r=1.53000180e+00 (|T^5| = 1.54459489e+00) ==> Suspected discontinuity encountered at r=1.54000180e+00 (|T^5| = 1.35259338e+00) ==> Suspected discontinuity encountered at r=1.55000180e+00 (|T^5| = 1.19339261e+00) ==> Suspected discontinuity encountered at r=1.56000180e+00 (|T^5| = 1.04766196e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--Sb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.84000297e+00 -2.25498934e+00 34 68 none Cutoff separation: 1.01205950e+01 -7.37830283e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -7.37830283e-12 yes 1st-Deriv 1.30619583e-03 ** NO ** 2nd-Deriv -9.03063715e-04 ** NO ** 3rd-Deriv 7.13356439e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.42000,10.12059] at 871 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgSb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgSb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgSb.dat") ==> Suspected discontinuity encountered at r=1.44000148e+00 (|T^5| = 1.52828822e+00) ==> Suspected discontinuity encountered at r=1.45000148e+00 (|T^5| = 1.34050939e+00) ==> Suspected discontinuity encountered at r=1.46000148e+00 (|T^5| = 1.17678216e+00) ==> Suspected discontinuity encountered at r=1.47000148e+00 (|T^5| = 1.03407183e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgSb.dat") ==> Suspected discontinuity encountered at r=1.44000148e+00 (|T^5| = 2.01417263e+01) ==> Suspected discontinuity encountered at r=1.45000148e+00 (|T^5| = 1.74958566e+01) ==> Suspected discontinuity encountered at r=1.46000148e+00 (|T^5| = 1.52961162e+01) ==> Suspected discontinuity encountered at r=1.47000148e+00 (|T^5| = 1.33073737e+01) ==> Suspected discontinuity encountered at r=1.48000148e+00 (|T^5| = 1.16589285e+01) ==> Suspected discontinuity encountered at r=1.49000148e+00 (|T^5| = 1.01675450e+01) ==> Suspected discontinuity encountered at r=1.50000148e+00 (|T^5| = 8.92413227e+00) ==> Suspected discontinuity encountered at r=1.51000148e+00 (|T^5| = 7.78644279e+00) ==> Suspected discontinuity encountered at r=1.52000148e+00 (|T^5| = 6.84783942e+00) ==> Suspected discontinuity encountered at r=1.53000148e+00 (|T^5| = 6.00691719e+00) ==> Suspected discontinuity encountered at r=1.54000148e+00 (|T^5| = 5.25668860e+00) ==> Suspected discontinuity encountered at r=1.55000148e+00 (|T^5| = 4.64800420e+00) ==> Suspected discontinuity encountered at r=1.56000148e+00 (|T^5| = 4.05889211e+00) ==> Suspected discontinuity encountered at r=1.57000148e+00 (|T^5| = 3.59684042e+00) ==> Suspected discontinuity encountered at r=1.58000148e+00 (|T^5| = 3.15861689e+00) ==> Suspected discontinuity encountered at r=1.59000148e+00 (|T^5| = 2.77791910e+00) ==> Suspected discontinuity encountered at r=1.60000148e+00 (|T^5| = 2.46782340e+00) ==> Suspected discontinuity encountered at r=1.61000148e+00 (|T^5| = 2.17135222e+00) ==> Suspected discontinuity encountered at r=1.62000148e+00 (|T^5| = 1.91087424e+00) ==> Suspected discontinuity encountered at r=1.63000148e+00 (|T^5| = 1.70395411e+00) ==> Suspected discontinuity encountered at r=1.64000148e+00 (|T^5| = 1.50028138e+00) ==> Suspected discontinuity encountered at r=1.65000148e+00 (|T^5| = 1.32825579e+00) ==> Suspected discontinuity encountered at r=1.66000148e+00 (|T^5| = 1.18437783e+00) ==> Suspected discontinuity encountered at r=1.67000148e+00 (|T^5| = 1.03994417e+00) ==> Suspected discontinuity encountered at r=1.00900015e+01 (|T^5| = 6.63259172e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--Sc ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.15000453e+00 -1.64866868e+00 33 66 none Cutoff separation: 1.12253000e+01 -5.67045759e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -5.67045759e-13 yes 1st-Deriv 8.61009857e-04 ** NO ** 2nd-Deriv -5.36693470e-04 ** NO ** 3rd-Deriv 3.82228084e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.57500,11.22530] at 966 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgSc.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgSc.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgSc.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgSc.dat") ==> Suspected discontinuity encountered at r=1.59500226e+00 (|T^5| = 6.63151478e+00) ==> Suspected discontinuity encountered at r=1.60500226e+00 (|T^5| = 5.88171178e+00) ==> Suspected discontinuity encountered at r=1.61500226e+00 (|T^5| = 5.15010257e+00) ==> Suspected discontinuity encountered at r=1.62500226e+00 (|T^5| = 4.58412012e+00) ==> Suspected discontinuity encountered at r=1.63500226e+00 (|T^5| = 4.05295936e+00) ==> Suspected discontinuity encountered at r=1.64500226e+00 (|T^5| = 3.58318930e+00) ==> Suspected discontinuity encountered at r=1.65500226e+00 (|T^5| = 3.17182854e+00) ==> Suspected discontinuity encountered at r=1.66500226e+00 (|T^5| = 2.82454847e+00) ==> Suspected discontinuity encountered at r=1.67500226e+00 (|T^5| = 2.49430800e+00) ==> Suspected discontinuity encountered at r=1.68500226e+00 (|T^5| = 2.22121395e+00) ==> Suspected discontinuity encountered at r=1.69500226e+00 (|T^5| = 1.96226905e+00) ==> Suspected discontinuity encountered at r=1.70500226e+00 (|T^5| = 1.78431682e+00) ==> Suspected discontinuity encountered at r=1.71500226e+00 (|T^5| = 1.53989838e+00) ==> Suspected discontinuity encountered at r=1.72500226e+00 (|T^5| = 1.38463068e+00) ==> Suspected discontinuity encountered at r=1.73500226e+00 (|T^5| = 1.24732374e+00) ==> Suspected discontinuity encountered at r=1.74500226e+00 (|T^5| = 1.10020221e+00) ==> Suspected discontinuity encountered at r=1.11950023e+01 (|T^5| = 1.94332135e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--Se ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.65000381e+00 -2.36145139e+00 32 64 none Cutoff separation: 9.44351501e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.46593700e-03 ** NO ** 2nd-Deriv -1.08620015e-03 ** NO ** 3rd-Deriv 9.18864252e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.32500,9.44352] at 812 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgSe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgSe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgSe.dat") ==> Suspected discontinuity encountered at r=1.34500190e+00 (|T^5| = 2.53960479e+00) ==> Suspected discontinuity encountered at r=1.35500190e+00 (|T^5| = 2.20705715e+00) ==> Suspected discontinuity encountered at r=1.36500190e+00 (|T^5| = 1.92009520e+00) ==> Suspected discontinuity encountered at r=1.37500190e+00 (|T^5| = 1.67209570e+00) ==> Suspected discontinuity encountered at r=1.38500190e+00 (|T^5| = 1.45762109e+00) ==> Suspected discontinuity encountered at r=1.39500190e+00 (|T^5| = 1.27185149e+00) ==> Suspected discontinuity encountered at r=1.40500190e+00 (|T^5| = 1.11090624e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgSe.dat") ==> Suspected discontinuity encountered at r=1.34500190e+00 (|T^5| = 3.57750773e+01) ==> Suspected discontinuity encountered at r=1.35500190e+00 (|T^5| = 3.08474959e+01) ==> Suspected discontinuity encountered at r=1.36500190e+00 (|T^5| = 2.66460557e+01) ==> Suspected discontinuity encountered at r=1.37500190e+00 (|T^5| = 2.30512831e+01) ==> Suspected discontinuity encountered at r=1.38500190e+00 (|T^5| = 1.99384259e+01) ==> Suspected discontinuity encountered at r=1.39500190e+00 (|T^5| = 1.72612110e+01) ==> Suspected discontinuity encountered at r=1.40500190e+00 (|T^5| = 1.50004546e+01) ==> Suspected discontinuity encountered at r=1.41500190e+00 (|T^5| = 1.29873496e+01) ==> Suspected discontinuity encountered at r=1.42500190e+00 (|T^5| = 1.13117594e+01) ==> Suspected discontinuity encountered at r=1.43500190e+00 (|T^5| = 9.82828865e+00) ==> Suspected discontinuity encountered at r=1.44500190e+00 (|T^5| = 8.56107777e+00) ==> Suspected discontinuity encountered at r=1.45500190e+00 (|T^5| = 7.45019787e+00) ==> Suspected discontinuity encountered at r=1.46500190e+00 (|T^5| = 6.51665990e+00) ==> Suspected discontinuity encountered at r=1.47500190e+00 (|T^5| = 5.67198834e+00) ==> Suspected discontinuity encountered at r=1.48500190e+00 (|T^5| = 4.97203783e+00) ==> Suspected discontinuity encountered at r=1.49500190e+00 (|T^5| = 4.33497451e+00) ==> Suspected discontinuity encountered at r=1.50500190e+00 (|T^5| = 3.80955568e+00) ==> Suspected discontinuity encountered at r=1.51500190e+00 (|T^5| = 3.32248696e+00) ==> Suspected discontinuity encountered at r=1.52500190e+00 (|T^5| = 2.92989938e+00) ==> Suspected discontinuity encountered at r=1.53500190e+00 (|T^5| = 2.55882815e+00) ==> Suspected discontinuity encountered at r=1.54500190e+00 (|T^5| = 2.25501099e+00) ==> Suspected discontinuity encountered at r=1.55500190e+00 (|T^5| = 1.97840818e+00) ==> Suspected discontinuity encountered at r=1.56500190e+00 (|T^5| = 1.74742801e+00) ==> Suspected discontinuity encountered at r=1.57500190e+00 (|T^5| = 1.52848914e+00) ==> Suspected discontinuity encountered at r=1.58500190e+00 (|T^5| = 1.35911479e+00) ==> Suspected discontinuity encountered at r=1.59500190e+00 (|T^5| = 1.18871406e+00) ==> Suspected discontinuity encountered at r=1.60500190e+00 (|T^5| = 1.05464422e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--Sg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.88000190e+00 -3.18927945e+00 34 68 none Cutoff separation: 1.02631500e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.82170281e-03 ** NO ** 2nd-Deriv -1.24200393e-03 ** NO ** 3rd-Deriv 9.66836557e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.44000,10.26315] at 883 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgSg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgSg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgSg.dat") ==> Suspected discontinuity encountered at r=1.46000095e+00 (|T^5| = 1.96867404e+00) ==> Suspected discontinuity encountered at r=1.47000095e+00 (|T^5| = 1.72986347e+00) ==> Suspected discontinuity encountered at r=1.48000095e+00 (|T^5| = 1.52131785e+00) ==> Suspected discontinuity encountered at r=1.49000095e+00 (|T^5| = 1.33902389e+00) ==> Suspected discontinuity encountered at r=1.50000095e+00 (|T^5| = 1.17966162e+00) ==> Suspected discontinuity encountered at r=1.51000095e+00 (|T^5| = 1.04007540e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgSg.dat") ==> Suspected discontinuity encountered at r=1.46000095e+00 (|T^5| = 2.55583055e+01) ==> Suspected discontinuity encountered at r=1.47000095e+00 (|T^5| = 2.23182352e+01) ==> Suspected discontinuity encountered at r=1.48000095e+00 (|T^5| = 1.94515931e+01) ==> Suspected discontinuity encountered at r=1.49000095e+00 (|T^5| = 1.70524891e+01) ==> Suspected discontinuity encountered at r=1.50000095e+00 (|T^5| = 1.48825489e+01) ==> Suspected discontinuity encountered at r=1.51000095e+00 (|T^5| = 1.30711691e+01) ==> Suspected discontinuity encountered at r=1.52000095e+00 (|T^5| = 1.14263737e+01) ==> Suspected discontinuity encountered at r=1.53000095e+00 (|T^5| = 1.00608225e+01) ==> Suspected discontinuity encountered at r=1.54000095e+00 (|T^5| = 8.79227709e+00) ==> Suspected discontinuity encountered at r=1.55000095e+00 (|T^5| = 7.76004030e+00) ==> Suspected discontinuity encountered at r=1.56000095e+00 (|T^5| = 6.82993708e+00) ==> Suspected discontinuity encountered at r=1.57000095e+00 (|T^5| = 5.97598128e+00) ==> Suspected discontinuity encountered at r=1.58000095e+00 (|T^5| = 5.29422571e+00) ==> Suspected discontinuity encountered at r=1.59000095e+00 (|T^5| = 4.66793271e+00) ==> Suspected discontinuity encountered at r=1.60000095e+00 (|T^5| = 4.10873187e+00) ==> Suspected discontinuity encountered at r=1.61000095e+00 (|T^5| = 3.63127815e+00) ==> Suspected discontinuity encountered at r=1.62000095e+00 (|T^5| = 3.20781133e+00) ==> Suspected discontinuity encountered at r=1.63000095e+00 (|T^5| = 2.84638516e+00) ==> Suspected discontinuity encountered at r=1.64000095e+00 (|T^5| = 2.50345578e+00) ==> Suspected discontinuity encountered at r=1.65000095e+00 (|T^5| = 2.23413070e+00) ==> Suspected discontinuity encountered at r=1.66000095e+00 (|T^5| = 1.97228113e+00) ==> Suspected discontinuity encountered at r=1.67000095e+00 (|T^5| = 1.74516189e+00) ==> Suspected discontinuity encountered at r=1.68000095e+00 (|T^5| = 1.55636152e+00) ==> Suspected discontinuity encountered at r=1.69000095e+00 (|T^5| = 1.38099563e+00) ==> Suspected discontinuity encountered at r=1.70000095e+00 (|T^5| = 1.22031149e+00) ==> Suspected discontinuity encountered at r=1.71000095e+00 (|T^5| = 1.11541752e+00) ==> Suspected discontinuity encountered at r=1.02300009e+01 (|T^5| = 1.86331769e+01) ----------------------------------------------------------------------------------------------------- DIMER Ag--Si ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.56000481e+00 -2.28618213e+00 32 64 none Cutoff separation: 9.12278999e+00 -1.16146871e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.16146871e-11 yes 1st-Deriv 1.46911275e-03 ** NO ** 2nd-Deriv -1.12679158e-03 ** NO ** 3rd-Deriv 9.87438725e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.28000,9.12279] at 785 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgSi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgSi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgSi.dat") ==> Suspected discontinuity encountered at r=1.30000240e+00 (|T^5| = 3.09378114e+00) ==> Suspected discontinuity encountered at r=1.31000240e+00 (|T^5| = 2.67580405e+00) ==> Suspected discontinuity encountered at r=1.32000240e+00 (|T^5| = 2.31683771e+00) ==> Suspected discontinuity encountered at r=1.33000240e+00 (|T^5| = 2.00817673e+00) ==> Suspected discontinuity encountered at r=1.34000240e+00 (|T^5| = 1.74250984e+00) ==> Suspected discontinuity encountered at r=1.35000240e+00 (|T^5| = 1.51357623e+00) ==> Suspected discontinuity encountered at r=1.36000240e+00 (|T^5| = 1.31606506e+00) ==> Suspected discontinuity encountered at r=1.37000240e+00 (|T^5| = 1.14552707e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgSi.dat") ==> Suspected discontinuity encountered at r=1.30000240e+00 (|T^5| = 4.51026901e+01) ==> Suspected discontinuity encountered at r=1.31000240e+00 (|T^5| = 3.86789674e+01) ==> Suspected discontinuity encountered at r=1.32000240e+00 (|T^5| = 3.32666533e+01) ==> Suspected discontinuity encountered at r=1.33000240e+00 (|T^5| = 2.85715201e+01) ==> Suspected discontinuity encountered at r=1.34000240e+00 (|T^5| = 2.46769642e+01) ==> Suspected discontinuity encountered at r=1.35000240e+00 (|T^5| = 2.12046260e+01) ==> Suspected discontinuity encountered at r=1.36000240e+00 (|T^5| = 1.83562008e+01) ==> Suspected discontinuity encountered at r=1.37000240e+00 (|T^5| = 1.58330687e+01) ==> Suspected discontinuity encountered at r=1.38000240e+00 (|T^5| = 1.37050302e+01) ==> Suspected discontinuity encountered at r=1.39000240e+00 (|T^5| = 1.18668709e+01) ==> Suspected discontinuity encountered at r=1.40000240e+00 (|T^5| = 1.02841069e+01) ==> Suspected discontinuity encountered at r=1.41000240e+00 (|T^5| = 8.92628795e+00) ==> Suspected discontinuity encountered at r=1.42000240e+00 (|T^5| = 7.74645163e+00) ==> Suspected discontinuity encountered at r=1.43000240e+00 (|T^5| = 6.74372479e+00) ==> Suspected discontinuity encountered at r=1.44000240e+00 (|T^5| = 5.85864921e+00) ==> Suspected discontinuity encountered at r=1.45000240e+00 (|T^5| = 5.11281411e+00) ==> Suspected discontinuity encountered at r=1.46000240e+00 (|T^5| = 4.44978660e+00) ==> Suspected discontinuity encountered at r=1.47000240e+00 (|T^5| = 3.89068870e+00) ==> Suspected discontinuity encountered at r=1.48000240e+00 (|T^5| = 3.39205169e+00) ==> Suspected discontinuity encountered at r=1.49000240e+00 (|T^5| = 2.96778458e+00) ==> Suspected discontinuity encountered at r=1.50000240e+00 (|T^5| = 2.59920442e+00) ==> Suspected discontinuity encountered at r=1.51000240e+00 (|T^5| = 2.27655048e+00) ==> Suspected discontinuity encountered at r=1.52000240e+00 (|T^5| = 1.98879455e+00) ==> Suspected discontinuity encountered at r=1.53000240e+00 (|T^5| = 1.75645089e+00) ==> Suspected discontinuity encountered at r=1.54000240e+00 (|T^5| = 1.53062690e+00) ==> Suspected discontinuity encountered at r=1.55000240e+00 (|T^5| = 1.35492948e+00) ==> Suspected discontinuity encountered at r=1.56000240e+00 (|T^5| = 1.18424599e+00) ==> Suspected discontinuity encountered at r=1.57000240e+00 (|T^5| = 1.04749947e+00) ==> Suspected discontinuity encountered at r=9.09000240e+00 (|T^5| = 2.17253391e+01) ----------------------------------------------------------------------------------------------------- DIMER Ag--Sm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.43000269e+00 -9.26308952e-01 33 66 none Cutoff separation: 1.22231000e+01 -1.21410759e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.21410759e-12 yes 1st-Deriv 4.44269431e-04 ** NO ** 2nd-Deriv -2.54320408e-04 ** NO ** 3rd-Deriv 1.66338996e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.71500,12.22310] at 1051 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgSm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgSm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgSm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgSm.dat") ==> Suspected discontinuity encountered at r=1.73500134e+00 (|T^5| = 1.95879059e+00) ==> Suspected discontinuity encountered at r=1.74500134e+00 (|T^5| = 1.71371923e+00) ==> Suspected discontinuity encountered at r=1.75500134e+00 (|T^5| = 1.54597095e+00) ==> Suspected discontinuity encountered at r=1.76500134e+00 (|T^5| = 1.36875542e+00) ==> Suspected discontinuity encountered at r=1.77500134e+00 (|T^5| = 1.23636048e+00) ==> Suspected discontinuity encountered at r=1.78500134e+00 (|T^5| = 1.08411550e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--Sn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.84000297e+00 -1.76900106e+00 34 68 none Cutoff separation: 1.01205950e+01 -5.78815424e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -5.78815424e-12 yes 1st-Deriv 1.02468857e-03 ** NO ** 2nd-Deriv -7.08438236e-04 ** NO ** 3rd-Deriv 5.59616082e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.42000,10.12059] at 871 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgSn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgSn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgSn.dat") ==> Suspected discontinuity encountered at r=1.44000148e+00 (|T^5| = 1.19891289e+00) ==> Suspected discontinuity encountered at r=1.45000148e+00 (|T^5| = 1.05161204e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgSn.dat") ==> Suspected discontinuity encountered at r=1.44000148e+00 (|T^5| = 1.58035067e+01) ==> Suspected discontinuity encountered at r=1.45000148e+00 (|T^5| = 1.37215933e+01) ==> Suspected discontinuity encountered at r=1.46000148e+00 (|T^5| = 1.20046519e+01) ==> Suspected discontinuity encountered at r=1.47000148e+00 (|T^5| = 1.04337904e+01) ==> Suspected discontinuity encountered at r=1.48000148e+00 (|T^5| = 9.14935951e+00) ==> Suspected discontinuity encountered at r=1.49000148e+00 (|T^5| = 7.97603650e+00) ==> Suspected discontinuity encountered at r=1.50000148e+00 (|T^5| = 7.00070788e+00) ==> Suspected discontinuity encountered at r=1.51000148e+00 (|T^5| = 6.10757047e+00) ==> Suspected discontinuity encountered at r=1.52000148e+00 (|T^5| = 5.37235303e+00) ==> Suspected discontinuity encountered at r=1.53000148e+00 (|T^5| = 4.71325988e+00) ==> Suspected discontinuity encountered at r=1.54000148e+00 (|T^5| = 4.12269177e+00) ==> Suspected discontinuity encountered at r=1.55000148e+00 (|T^5| = 3.64682705e+00) ==> Suspected discontinuity encountered at r=1.56000148e+00 (|T^5| = 3.18344425e+00) ==> Suspected discontinuity encountered at r=1.57000148e+00 (|T^5| = 2.82254891e+00) ==> Suspected discontinuity encountered at r=1.58000148e+00 (|T^5| = 2.47742683e+00) ==> Suspected discontinuity encountered at r=1.59000148e+00 (|T^5| = 2.17955630e+00) ==> Suspected discontinuity encountered at r=1.60000148e+00 (|T^5| = 1.93521009e+00) ==> Suspected discontinuity encountered at r=1.61000148e+00 (|T^5| = 1.70406166e+00) ==> Suspected discontinuity encountered at r=1.62000148e+00 (|T^5| = 1.49900809e+00) ==> Suspected discontinuity encountered at r=1.63000148e+00 (|T^5| = 1.33644716e+00) ==> Suspected discontinuity encountered at r=1.64000148e+00 (|T^5| = 1.17733427e+00) ==> Suspected discontinuity encountered at r=1.65000148e+00 (|T^5| = 1.04120936e+00) ==> Suspected discontinuity encountered at r=1.00900015e+01 (|T^5| = 5.20315621e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--Sr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.40000489e+00 -4.69584487e-01 33 67 none Cutoff separation: 1.21162000e+01 -7.59385556e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -7.59385556e-13 yes 1st-Deriv 2.27205751e-04 ** NO ** 2nd-Deriv -1.31210633e-04 ** NO ** 3rd-Deriv 8.65758624e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.70000,12.11620] at 1042 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgSr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgSr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgSr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgSr.dat") ==> Suspected discontinuity encountered at r=1.72000244e+00 (|T^5| = 1.01236996e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--Ta ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.15000453e+00 -2.56745166e+00 33 66 none Cutoff separation: 1.12253000e+01 -8.83053179e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -8.83053179e-13 yes 1st-Deriv 1.34084017e-03 ** NO ** 2nd-Deriv -8.35786209e-04 ** NO ** 3rd-Deriv 5.95239145e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.57500,11.22530] at 966 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgTa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgTa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgTa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgTa.dat") ==> Suspected discontinuity encountered at r=1.59500226e+00 (|T^5| = 1.03197358e+01) ==> Suspected discontinuity encountered at r=1.60500226e+00 (|T^5| = 9.15913641e+00) ==> Suspected discontinuity encountered at r=1.61500226e+00 (|T^5| = 8.02464114e+00) ==> Suspected discontinuity encountered at r=1.62500226e+00 (|T^5| = 7.13740178e+00) ==> Suspected discontinuity encountered at r=1.63500226e+00 (|T^5| = 6.30803280e+00) ==> Suspected discontinuity encountered at r=1.64500226e+00 (|T^5| = 5.58594374e+00) ==> Suspected discontinuity encountered at r=1.65500226e+00 (|T^5| = 4.93563986e+00) ==> Suspected discontinuity encountered at r=1.66500226e+00 (|T^5| = 4.39638603e+00) ==> Suspected discontinuity encountered at r=1.67500226e+00 (|T^5| = 3.89190994e+00) ==> Suspected discontinuity encountered at r=1.68500226e+00 (|T^5| = 3.45087847e+00) ==> Suspected discontinuity encountered at r=1.69500226e+00 (|T^5| = 3.06207330e+00) ==> Suspected discontinuity encountered at r=1.70500226e+00 (|T^5| = 2.77393209e+00) ==> Suspected discontinuity encountered at r=1.71500226e+00 (|T^5| = 2.40150662e+00) ==> Suspected discontinuity encountered at r=1.72500226e+00 (|T^5| = 2.15436261e+00) ==> Suspected discontinuity encountered at r=1.73500226e+00 (|T^5| = 1.94398431e+00) ==> Suspected discontinuity encountered at r=1.74500226e+00 (|T^5| = 1.71051691e+00) ==> Suspected discontinuity encountered at r=1.75500226e+00 (|T^5| = 1.54179245e+00) ==> Suspected discontinuity encountered at r=1.76500226e+00 (|T^5| = 1.37692865e+00) ==> Suspected discontinuity encountered at r=1.77500226e+00 (|T^5| = 1.20644431e+00) ==> Suspected discontinuity encountered at r=1.78500226e+00 (|T^5| = 1.10554218e+00) ==> Suspected discontinuity encountered at r=1.11950023e+01 (|T^5| = 3.02631068e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--Tb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.39000375e+00 -1.51826864e+00 33 66 none Cutoff separation: 1.20805500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 7.36777012e-04 ** NO ** 2nd-Deriv -4.26744475e-04 ** NO ** 3rd-Deriv 2.82355522e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.69500,12.08055] at 1039 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgTb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgTb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgTb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgTb.dat") ==> Suspected discontinuity encountered at r=1.71500188e+00 (|T^5| = 3.43284734e+00) ==> Suspected discontinuity encountered at r=1.72500188e+00 (|T^5| = 3.06189771e+00) ==> Suspected discontinuity encountered at r=1.73500188e+00 (|T^5| = 2.78399572e+00) ==> Suspected discontinuity encountered at r=1.74500188e+00 (|T^5| = 2.45662262e+00) ==> Suspected discontinuity encountered at r=1.75500188e+00 (|T^5| = 2.18312920e+00) ==> Suspected discontinuity encountered at r=1.76500188e+00 (|T^5| = 1.95884192e+00) ==> Suspected discontinuity encountered at r=1.77500188e+00 (|T^5| = 1.74409616e+00) ==> Suspected discontinuity encountered at r=1.78500188e+00 (|T^5| = 1.57459589e+00) ==> Suspected discontinuity encountered at r=1.79500188e+00 (|T^5| = 1.38080885e+00) ==> Suspected discontinuity encountered at r=1.80500188e+00 (|T^5| = 1.26233871e+00) ==> Suspected discontinuity encountered at r=1.81500188e+00 (|T^5| = 1.11914404e+00) ==> Suspected discontinuity encountered at r=1.82500188e+00 (|T^5| = 1.00031484e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--Tc ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.92000084e+00 -2.35964484e+00 34 69 none Cutoff separation: 1.04057000e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.32934733e-03 ** NO ** 2nd-Deriv -8.94015578e-04 ** NO ** 3rd-Deriv 6.86386343e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.46000,10.40570] at 895 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgTc.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgTc.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgTc.dat") ==> Suspected discontinuity encountered at r=1.48000042e+00 (|T^5| = 1.32828579e+00) ==> Suspected discontinuity encountered at r=1.49000042e+00 (|T^5| = 1.16913179e+00) ==> Suspected discontinuity encountered at r=1.50000042e+00 (|T^5| = 1.02999699e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgTc.dat") ==> Suspected discontinuity encountered at r=1.48000042e+00 (|T^5| = 1.69603313e+01) ==> Suspected discontinuity encountered at r=1.49000042e+00 (|T^5| = 1.49086669e+01) ==> Suspected discontinuity encountered at r=1.50000042e+00 (|T^5| = 1.29696207e+01) ==> Suspected discontinuity encountered at r=1.51000042e+00 (|T^5| = 1.14452799e+01) ==> Suspected discontinuity encountered at r=1.52000042e+00 (|T^5| = 9.95149333e+00) ==> Suspected discontinuity encountered at r=1.53000042e+00 (|T^5| = 8.78737823e+00) ==> Suspected discontinuity encountered at r=1.54000042e+00 (|T^5| = 7.68332851e+00) ==> Suspected discontinuity encountered at r=1.55000042e+00 (|T^5| = 6.78012507e+00) ==> Suspected discontinuity encountered at r=1.56000042e+00 (|T^5| = 5.94266072e+00) ==> Suspected discontinuity encountered at r=1.57000042e+00 (|T^5| = 5.23932518e+00) ==> Suspected discontinuity encountered at r=1.58000042e+00 (|T^5| = 4.61331899e+00) ==> Suspected discontinuity encountered at r=1.59000042e+00 (|T^5| = 4.07544831e+00) ==> Suspected discontinuity encountered at r=1.60000042e+00 (|T^5| = 3.58428796e+00) ==> Suspected discontinuity encountered at r=1.61000042e+00 (|T^5| = 3.18098325e+00) ==> Suspected discontinuity encountered at r=1.62000042e+00 (|T^5| = 2.79053285e+00) ==> Suspected discontinuity encountered at r=1.63000042e+00 (|T^5| = 2.48794735e+00) ==> Suspected discontinuity encountered at r=1.64000042e+00 (|T^5| = 2.19530528e+00) ==> Suspected discontinuity encountered at r=1.65000042e+00 (|T^5| = 1.93214310e+00) ==> Suspected discontinuity encountered at r=1.66000042e+00 (|T^5| = 1.73688610e+00) ==> Suspected discontinuity encountered at r=1.67000042e+00 (|T^5| = 1.51815597e+00) ==> Suspected discontinuity encountered at r=1.68000042e+00 (|T^5| = 1.36277910e+00) ==> Suspected discontinuity encountered at r=1.69000042e+00 (|T^5| = 1.20081379e+00) ==> Suspected discontinuity encountered at r=1.70000042e+00 (|T^5| = 1.06604332e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--Te ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.83000183e+00 -2.08144800e+00 34 68 none Cutoff separation: 1.00849600e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.20992884e-03 ** NO ** 2nd-Deriv -8.39487353e-04 ** NO ** 3rd-Deriv 6.65284416e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.41500,10.08496] at 867 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgTe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgTe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgTe.dat") ==> Suspected discontinuity encountered at r=1.43500091e+00 (|T^5| = 1.44428365e+00) ==> Suspected discontinuity encountered at r=1.44500091e+00 (|T^5| = 1.26626461e+00) ==> Suspected discontinuity encountered at r=1.45500091e+00 (|T^5| = 1.11113422e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgTe.dat") ==> Suspected discontinuity encountered at r=1.43500091e+00 (|T^5| = 1.90412501e+01) ==> Suspected discontinuity encountered at r=1.44500091e+00 (|T^5| = 1.66217549e+01) ==> Suspected discontinuity encountered at r=1.45500091e+00 (|T^5| = 1.44750785e+01) ==> Suspected discontinuity encountered at r=1.46500091e+00 (|T^5| = 1.26007815e+01) ==> Suspected discontinuity encountered at r=1.47500091e+00 (|T^5| = 1.10498092e+01) ==> Suspected discontinuity encountered at r=1.48500091e+00 (|T^5| = 9.60600118e+00) ==> Suspected discontinuity encountered at r=1.49500091e+00 (|T^5| = 8.43903419e+00) ==> Suspected discontinuity encountered at r=1.50500091e+00 (|T^5| = 7.37059256e+00) ==> Suspected discontinuity encountered at r=1.51500091e+00 (|T^5| = 6.47013230e+00) ==> Suspected discontinuity encountered at r=1.52500091e+00 (|T^5| = 5.65597800e+00) ==> Suspected discontinuity encountered at r=1.53500091e+00 (|T^5| = 4.98816266e+00) ==> Suspected discontinuity encountered at r=1.54500091e+00 (|T^5| = 4.36164993e+00) ==> Suspected discontinuity encountered at r=1.55500091e+00 (|T^5| = 3.85091958e+00) ==> Suspected discontinuity encountered at r=1.56500091e+00 (|T^5| = 3.37067295e+00) ==> Suspected discontinuity encountered at r=1.57500091e+00 (|T^5| = 2.99277848e+00) ==> Suspected discontinuity encountered at r=1.58500091e+00 (|T^5| = 2.61346616e+00) ==> Suspected discontinuity encountered at r=1.59500091e+00 (|T^5| = 2.32117566e+00) ==> Suspected discontinuity encountered at r=1.60500091e+00 (|T^5| = 2.04028461e+00) ==> Suspected discontinuity encountered at r=1.61500091e+00 (|T^5| = 1.80710886e+00) ==> Suspected discontinuity encountered at r=1.62500091e+00 (|T^5| = 1.60137528e+00) ==> Suspected discontinuity encountered at r=1.63500091e+00 (|T^5| = 1.40175950e+00) ==> Suspected discontinuity encountered at r=1.64500091e+00 (|T^5| = 1.26230739e+00) ==> Suspected discontinuity encountered at r=1.65500091e+00 (|T^5| = 1.10120188e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--Th ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.51000056e+00 -1.95155474e+00 33 66 none Cutoff separation: 1.25082000e+01 -1.76902828e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.76902828e-12 yes 1st-Deriv 9.14646954e-04 ** NO ** 2nd-Deriv -5.11652172e-04 ** NO ** 3rd-Deriv 3.27019948e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.75500,12.50820] at 1076 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgTh.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgTh.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgTh.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgTh.dat") ==> Suspected discontinuity encountered at r=1.77500028e+00 (|T^5| = 3.38361503e+00) ==> Suspected discontinuity encountered at r=1.78500028e+00 (|T^5| = 3.05678867e+00) ==> Suspected discontinuity encountered at r=1.79500028e+00 (|T^5| = 2.76484417e+00) ==> Suspected discontinuity encountered at r=1.80500028e+00 (|T^5| = 2.37806942e+00) ==> Suspected discontinuity encountered at r=1.81500028e+00 (|T^5| = 2.23600740e+00) ==> Suspected discontinuity encountered at r=1.82500028e+00 (|T^5| = 1.94074324e+00) ==> Suspected discontinuity encountered at r=1.83500028e+00 (|T^5| = 1.75051484e+00) ==> Suspected discontinuity encountered at r=1.84500028e+00 (|T^5| = 1.59376967e+00) ==> Suspected discontinuity encountered at r=1.85500028e+00 (|T^5| = 1.39670305e+00) ==> Suspected discontinuity encountered at r=1.86500028e+00 (|T^5| = 1.29232740e+00) ==> Suspected discontinuity encountered at r=1.87500028e+00 (|T^5| = 1.11385972e+00) ==> Suspected discontinuity encountered at r=1.88500028e+00 (|T^5| = 1.05528374e+00) ==> Suspected discontinuity encountered at r=1.24750003e+01 (|T^5| = 1.00234277e+01) ----------------------------------------------------------------------------------------------------- DIMER Ag--Ti ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.05000439e+00 -1.39404516e+00 34 68 none Cutoff separation: 1.08689500e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 7.51899296e-04 ** NO ** 2nd-Deriv -4.84066770e-04 ** NO ** 3rd-Deriv 3.55920256e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.52500,10.86895] at 935 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgTi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgTi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgTi.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgTi.dat") ==> Suspected discontinuity encountered at r=1.54500219e+00 (|T^5| = 7.20422102e+00) ==> Suspected discontinuity encountered at r=1.55500219e+00 (|T^5| = 6.29679642e+00) ==> Suspected discontinuity encountered at r=1.56500219e+00 (|T^5| = 5.58263621e+00) ==> Suspected discontinuity encountered at r=1.57500219e+00 (|T^5| = 4.89531795e+00) ==> Suspected discontinuity encountered at r=1.58500219e+00 (|T^5| = 4.31802048e+00) ==> Suspected discontinuity encountered at r=1.59500219e+00 (|T^5| = 3.80376980e+00) ==> Suspected discontinuity encountered at r=1.60500219e+00 (|T^5| = 3.37672020e+00) ==> Suspected discontinuity encountered at r=1.61500219e+00 (|T^5| = 2.95969730e+00) ==> Suspected discontinuity encountered at r=1.62500219e+00 (|T^5| = 2.62652515e+00) ==> Suspected discontinuity encountered at r=1.63500219e+00 (|T^5| = 2.33444282e+00) ==> Suspected discontinuity encountered at r=1.64500219e+00 (|T^5| = 2.04612253e+00) ==> Suspected discontinuity encountered at r=1.65500219e+00 (|T^5| = 1.83246589e+00) ==> Suspected discontinuity encountered at r=1.66500219e+00 (|T^5| = 1.60951229e+00) ==> Suspected discontinuity encountered at r=1.67500219e+00 (|T^5| = 1.44361143e+00) ==> Suspected discontinuity encountered at r=1.68500219e+00 (|T^5| = 1.26581616e+00) ==> Suspected discontinuity encountered at r=1.69500219e+00 (|T^5| = 1.13075542e+00) ==> Suspected discontinuity encountered at r=1.70500219e+00 (|T^5| = 1.02380857e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--Tl ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.90000417e+00 -9.74780429e-01 34 68 none Cutoff separation: 1.03344000e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 5.52961405e-04 ** NO ** 2nd-Deriv -3.74415049e-04 ** NO ** 3rd-Deriv 2.89505318e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.45000,10.33440] at 889 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgTl.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgTl.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgTl.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgTl.dat") ==> Suspected discontinuity encountered at r=1.47000209e+00 (|T^5| = 7.38686427e+00) ==> Suspected discontinuity encountered at r=1.48000209e+00 (|T^5| = 6.48455132e+00) ==> Suspected discontinuity encountered at r=1.49000209e+00 (|T^5| = 5.64194756e+00) ==> Suspected discontinuity encountered at r=1.50000209e+00 (|T^5| = 4.96235344e+00) ==> Suspected discontinuity encountered at r=1.51000209e+00 (|T^5| = 4.32060869e+00) ==> Suspected discontinuity encountered at r=1.52000209e+00 (|T^5| = 3.81854039e+00) ==> Suspected discontinuity encountered at r=1.53000209e+00 (|T^5| = 3.31896779e+00) ==> Suspected discontinuity encountered at r=1.54000209e+00 (|T^5| = 2.93399564e+00) ==> Suspected discontinuity encountered at r=1.55000209e+00 (|T^5| = 2.57307370e+00) ==> Suspected discontinuity encountered at r=1.56000209e+00 (|T^5| = 2.26676085e+00) ==> Suspected discontinuity encountered at r=1.57000209e+00 (|T^5| = 1.98586749e+00) ==> Suspected discontinuity encountered at r=1.58000209e+00 (|T^5| = 1.76188809e+00) ==> Suspected discontinuity encountered at r=1.59000209e+00 (|T^5| = 1.54574733e+00) ==> Suspected discontinuity encountered at r=1.60000209e+00 (|T^5| = 1.36459536e+00) ==> Suspected discontinuity encountered at r=1.61000209e+00 (|T^5| = 1.20895481e+00) ==> Suspected discontinuity encountered at r=1.62000209e+00 (|T^5| = 1.06455816e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--Tm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.35000482e+00 -9.26308965e-01 33 66 none Cutoff separation: 1.19380500e+01 -1.27222777e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.27222777e-12 yes 1st-Deriv 4.54870803e-04 ** NO ** 2nd-Deriv -2.66606550e-04 ** NO ** 3rd-Deriv 1.78538409e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.67500,11.93805] at 1027 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgTm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgTm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgTm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgTm.dat") ==> Suspected discontinuity encountered at r=1.69500241e+00 (|T^5| = 2.28774587e+00) ==> Suspected discontinuity encountered at r=1.70500241e+00 (|T^5| = 2.11164797e+00) ==> Suspected discontinuity encountered at r=1.71500241e+00 (|T^5| = 1.81024298e+00) ==> Suspected discontinuity encountered at r=1.72500241e+00 (|T^5| = 1.61874040e+00) ==> Suspected discontinuity encountered at r=1.73500241e+00 (|T^5| = 1.48443596e+00) ==> Suspected discontinuity encountered at r=1.74500241e+00 (|T^5| = 1.28161144e+00) ==> Suspected discontinuity encountered at r=1.75500241e+00 (|T^5| = 1.16768067e+00) ==> Suspected discontinuity encountered at r=1.76500241e+00 (|T^5| = 1.03144971e+00) ==> Suspected discontinuity encountered at r=1.19050024e+01 (|T^5| = 5.69222497e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--Ts ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.10000446e+00 -1.43285285e+00 34 68 none Cutoff separation: 1.10471500e+01 -3.59843145e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -3.59843145e-12 yes 1st-Deriv 7.60356225e-04 ** NO ** 2nd-Deriv -4.81596146e-04 ** NO ** 3rd-Deriv 3.48519428e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.55000,11.04715] at 950 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgTs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgTs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgTs.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgTs.dat") ==> Suspected discontinuity encountered at r=1.57000223e+00 (|T^5| = 6.52213931e+00) ==> Suspected discontinuity encountered at r=1.58000223e+00 (|T^5| = 5.75604379e+00) ==> Suspected discontinuity encountered at r=1.59000223e+00 (|T^5| = 5.06284366e+00) ==> Suspected discontinuity encountered at r=1.60000223e+00 (|T^5| = 4.46904782e+00) ==> Suspected discontinuity encountered at r=1.61000223e+00 (|T^5| = 3.94848506e+00) ==> Suspected discontinuity encountered at r=1.62000223e+00 (|T^5| = 3.50023020e+00) ==> Suspected discontinuity encountered at r=1.63000223e+00 (|T^5| = 3.06932720e+00) ==> Suspected discontinuity encountered at r=1.64000223e+00 (|T^5| = 2.74804716e+00) ==> Suspected discontinuity encountered at r=1.65000223e+00 (|T^5| = 2.41193061e+00) ==> Suspected discontinuity encountered at r=1.66000223e+00 (|T^5| = 2.14844809e+00) ==> Suspected discontinuity encountered at r=1.67000223e+00 (|T^5| = 1.89960200e+00) ==> Suspected discontinuity encountered at r=1.68000223e+00 (|T^5| = 1.69339774e+00) ==> Suspected discontinuity encountered at r=1.69000223e+00 (|T^5| = 1.49748530e+00) ==> Suspected discontinuity encountered at r=1.70000223e+00 (|T^5| = 1.33048995e+00) ==> Suspected discontinuity encountered at r=1.71000223e+00 (|T^5| = 1.20833474e+00) ==> Suspected discontinuity encountered at r=1.72000223e+00 (|T^5| = 1.02984271e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--U ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.41000042e+00 -1.10207136e+00 33 66 none Cutoff separation: 1.21518500e+01 -2.16593518e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.16593518e-12 yes 1st-Deriv 5.31658629e-04 ** NO ** 2nd-Deriv -3.06130510e-04 ** NO ** 3rd-Deriv 2.01399526e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.70500,12.15185] at 1045 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgU.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgU.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgU.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgU.dat") ==> Suspected discontinuity encountered at r=1.72500021e+00 (|T^5| = 2.41179242e+00) ==> Suspected discontinuity encountered at r=1.73500021e+00 (|T^5| = 2.15015822e+00) ==> Suspected discontinuity encountered at r=1.74500021e+00 (|T^5| = 1.91207319e+00) ==> Suspected discontinuity encountered at r=1.75500021e+00 (|T^5| = 1.71054593e+00) ==> Suspected discontinuity encountered at r=1.76500021e+00 (|T^5| = 1.51948707e+00) ==> Suspected discontinuity encountered at r=1.77500021e+00 (|T^5| = 1.36761427e+00) ==> Suspected discontinuity encountered at r=1.78500021e+00 (|T^5| = 1.20586760e+00) ==> Suspected discontinuity encountered at r=1.79500021e+00 (|T^5| = 1.10252227e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--V ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.98000205e+00 -2.12886948e+00 34 68 none Cutoff separation: 1.06195000e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.17520330e-03 ** NO ** 2nd-Deriv -7.74429140e-04 ** NO ** 3rd-Deriv 5.82611748e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.49000,10.61950] at 913 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgV.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgV.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgV.dat") ==> Suspected discontinuity encountered at r=1.51000102e+00 (|T^5| = 1.04587586e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgV.dat") ==> Suspected discontinuity encountered at r=1.51000102e+00 (|T^5| = 1.31451100e+01) ==> Suspected discontinuity encountered at r=1.52000102e+00 (|T^5| = 1.14662631e+01) ==> Suspected discontinuity encountered at r=1.53000102e+00 (|T^5| = 1.01330842e+01) ==> Suspected discontinuity encountered at r=1.54000102e+00 (|T^5| = 8.84921303e+00) ==> Suspected discontinuity encountered at r=1.55000102e+00 (|T^5| = 7.78402111e+00) ==> Suspected discontinuity encountered at r=1.56000102e+00 (|T^5| = 6.87526656e+00) ==> Suspected discontinuity encountered at r=1.57000102e+00 (|T^5| = 6.01422153e+00) ==> Suspected discontinuity encountered at r=1.58000102e+00 (|T^5| = 5.32305912e+00) ==> Suspected discontinuity encountered at r=1.59000102e+00 (|T^5| = 4.68723671e+00) ==> Suspected discontinuity encountered at r=1.60000102e+00 (|T^5| = 4.13771101e+00) ==> Suspected discontinuity encountered at r=1.61000102e+00 (|T^5| = 3.64385836e+00) ==> Suspected discontinuity encountered at r=1.62000102e+00 (|T^5| = 3.24328990e+00) ==> Suspected discontinuity encountered at r=1.63000102e+00 (|T^5| = 2.84012166e+00) ==> Suspected discontinuity encountered at r=1.64000102e+00 (|T^5| = 2.53152245e+00) ==> Suspected discontinuity encountered at r=1.65000102e+00 (|T^5| = 2.24779339e+00) ==> Suspected discontinuity encountered at r=1.66000102e+00 (|T^5| = 1.97257372e+00) ==> Suspected discontinuity encountered at r=1.67000102e+00 (|T^5| = 1.76193897e+00) ==> Suspected discontinuity encountered at r=1.68000102e+00 (|T^5| = 1.57267486e+00) ==> Suspected discontinuity encountered at r=1.69000102e+00 (|T^5| = 1.36839865e+00) ==> Suspected discontinuity encountered at r=1.70000102e+00 (|T^5| = 1.25104206e+00) ==> Suspected discontinuity encountered at r=1.71000102e+00 (|T^5| = 1.10314224e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--W ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.07000105e+00 -3.36179567e+00 34 68 none Cutoff separation: 1.09402000e+01 -5.24245924e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -5.24245924e-12 yes 1st-Deriv 1.80143663e-03 ** NO ** 2nd-Deriv -1.15215225e-03 ** NO ** 3rd-Deriv 8.41935533e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.53500,10.94020] at 941 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgW.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgW.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgW.dat") ==> Suspected discontinuity encountered at r=1.55500052e+00 (|T^5| = 1.35328143e+00) ==> Suspected discontinuity encountered at r=1.56500052e+00 (|T^5| = 1.19836902e+00) ==> Suspected discontinuity encountered at r=1.57500052e+00 (|T^5| = 1.06219280e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgW.dat") ==> Suspected discontinuity encountered at r=1.55500052e+00 (|T^5| = 1.64833517e+01) ==> Suspected discontinuity encountered at r=1.56500052e+00 (|T^5| = 1.45363027e+01) ==> Suspected discontinuity encountered at r=1.57500052e+00 (|T^5| = 1.27507819e+01) ==> Suspected discontinuity encountered at r=1.58500052e+00 (|T^5| = 1.12706372e+01) ==> Suspected discontinuity encountered at r=1.59500052e+00 (|T^5| = 9.96320156e+00) ==> Suspected discontinuity encountered at r=1.60500052e+00 (|T^5| = 8.73294030e+00) ==> Suspected discontinuity encountered at r=1.61500052e+00 (|T^5| = 7.78268653e+00) ==> Suspected discontinuity encountered at r=1.62500052e+00 (|T^5| = 6.82385630e+00) ==> Suspected discontinuity encountered at r=1.63500052e+00 (|T^5| = 6.09643817e+00) ==> Suspected discontinuity encountered at r=1.64500052e+00 (|T^5| = 5.33519062e+00) ==> Suspected discontinuity encountered at r=1.65500052e+00 (|T^5| = 4.76669630e+00) ==> Suspected discontinuity encountered at r=1.66500052e+00 (|T^5| = 4.23373142e+00) ==> Suspected discontinuity encountered at r=1.67500052e+00 (|T^5| = 3.71868277e+00) ==> Suspected discontinuity encountered at r=1.68500052e+00 (|T^5| = 3.34275431e+00) ==> Suspected discontinuity encountered at r=1.69500052e+00 (|T^5| = 2.92883328e+00) ==> Suspected discontinuity encountered at r=1.70500052e+00 (|T^5| = 2.66631621e+00) ==> Suspected discontinuity encountered at r=1.71500052e+00 (|T^5| = 2.32318181e+00) ==> Suspected discontinuity encountered at r=1.72500052e+00 (|T^5| = 2.05312976e+00) ==> Suspected discontinuity encountered at r=1.73500052e+00 (|T^5| = 1.88277303e+00) ==> Suspected discontinuity encountered at r=1.74500052e+00 (|T^5| = 1.64136064e+00) ==> Suspected discontinuity encountered at r=1.75500052e+00 (|T^5| = 1.47986002e+00) ==> Suspected discontinuity encountered at r=1.76500052e+00 (|T^5| = 1.31952851e+00) ==> Suspected discontinuity encountered at r=1.77500052e+00 (|T^5| = 1.17137537e+00) ==> Suspected discontinuity encountered at r=1.78500052e+00 (|T^5| = 1.05506661e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--Xe ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.85000410e+00 -1.98324357e-01 34 68 none Cutoff separation: 1.01562350e+01 -5.06692371e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -5.06692371e-13 yes 1st-Deriv 1.14475654e-04 ** NO ** 2nd-Deriv -7.88672213e-05 ** NO ** 3rd-Deriv 6.20809043e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.42500,10.15623] at 874 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgXe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgXe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgXe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgXe.dat") ==> Suspected discontinuity encountered at r=1.44500205e+00 (|T^5| = 1.71795795e+00) ==> Suspected discontinuity encountered at r=1.45500205e+00 (|T^5| = 1.50418422e+00) ==> Suspected discontinuity encountered at r=1.46500205e+00 (|T^5| = 1.30639741e+00) ==> Suspected discontinuity encountered at r=1.47500205e+00 (|T^5| = 1.14402064e+00) ==> Suspected discontinuity encountered at r=1.01250021e+01 (|T^5| = 1.20647580e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--Y ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.35000482e+00 -2.13167521e+00 33 66 none Cutoff separation: 1.19380500e+01 -4.95548437e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -4.95548437e-12 yes 1st-Deriv 1.04677473e-03 ** NO ** 2nd-Deriv -6.13530254e-04 ** NO ** 3rd-Deriv 4.10862808e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.67500,11.93805] at 1027 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgY.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgY.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgY.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgY.dat") ==> Suspected discontinuity encountered at r=1.69500241e+00 (|T^5| = 5.26310199e+00) ==> Suspected discontinuity encountered at r=1.70500241e+00 (|T^5| = 4.87480741e+00) ==> Suspected discontinuity encountered at r=1.71500241e+00 (|T^5| = 4.13446224e+00) ==> Suspected discontinuity encountered at r=1.72500241e+00 (|T^5| = 3.77274967e+00) ==> Suspected discontinuity encountered at r=1.73500241e+00 (|T^5| = 3.36083724e+00) ==> Suspected discontinuity encountered at r=1.74500241e+00 (|T^5| = 2.99498941e+00) ==> Suspected discontinuity encountered at r=1.75500241e+00 (|T^5| = 2.66076598e+00) ==> Suspected discontinuity encountered at r=1.76500241e+00 (|T^5| = 2.38575153e+00) ==> Suspected discontinuity encountered at r=1.77500241e+00 (|T^5| = 2.13229320e+00) ==> Suspected discontinuity encountered at r=1.78500241e+00 (|T^5| = 1.89447380e+00) ==> Suspected discontinuity encountered at r=1.79500241e+00 (|T^5| = 1.70646198e+00) ==> Suspected discontinuity encountered at r=1.80500241e+00 (|T^5| = 1.52259861e+00) ==> Suspected discontinuity encountered at r=1.81500241e+00 (|T^5| = 1.36085042e+00) ==> Suspected discontinuity encountered at r=1.82500241e+00 (|T^5| = 1.22295254e+00) ==> Suspected discontinuity encountered at r=1.83500241e+00 (|T^5| = 1.10481960e+00) ==> Suspected discontinuity encountered at r=1.19050024e+01 (|T^5| = 1.30992367e+01) ----------------------------------------------------------------------------------------------------- DIMER Ag--Yb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.32000141e+00 -4.63365065e-01 33 66 none Cutoff separation: 1.18311000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.29599189e-04 ** NO ** 2nd-Deriv -1.35788542e-04 ** NO ** 3rd-Deriv 9.17418134e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.66000,11.83110] at 1018 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgYb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgYb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgYb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgYb.dat") ==> Suspected discontinuity encountered at r=1.68000071e+00 (|T^5| = 1.24200650e+00) ==> Suspected discontinuity encountered at r=1.69000071e+00 (|T^5| = 1.10587098e+00) ==> Suspected discontinuity encountered at r=1.18000007e+01 (|T^5| = 1.82117552e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--Zn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.67000047e+00 -5.61594318e-01 32 64 none Cutoff separation: 9.51478500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.46011910e-04 ** NO ** 2nd-Deriv -2.54470256e-04 ** NO ** 3rd-Deriv 2.13713118e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.33500,9.51479] at 818 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgZn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgZn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgZn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgZn.dat") ==> Suspected discontinuity encountered at r=1.35500023e+00 (|T^5| = 8.03112900e+00) ==> Suspected discontinuity encountered at r=1.36500023e+00 (|T^5| = 6.93143112e+00) ==> Suspected discontinuity encountered at r=1.37500023e+00 (|T^5| = 6.00290535e+00) ==> Suspected discontinuity encountered at r=1.38500023e+00 (|T^5| = 5.18565052e+00) ==> Suspected discontinuity encountered at r=1.39500023e+00 (|T^5| = 4.49833111e+00) ==> Suspected discontinuity encountered at r=1.40500023e+00 (|T^5| = 3.89847298e+00) ==> Suspected discontinuity encountered at r=1.41500023e+00 (|T^5| = 3.38709211e+00) ==> Suspected discontinuity encountered at r=1.42500023e+00 (|T^5| = 2.93715226e+00) ==> Suspected discontinuity encountered at r=1.43500023e+00 (|T^5| = 2.56444114e+00) ==> Suspected discontinuity encountered at r=1.44500023e+00 (|T^5| = 2.22272201e+00) ==> Suspected discontinuity encountered at r=1.45500023e+00 (|T^5| = 1.94379929e+00) ==> Suspected discontinuity encountered at r=1.46500023e+00 (|T^5| = 1.69286633e+00) ==> Suspected discontinuity encountered at r=1.47500023e+00 (|T^5| = 1.47936582e+00) ==> Suspected discontinuity encountered at r=1.48500023e+00 (|T^5| = 1.29130850e+00) ==> Suspected discontinuity encountered at r=1.49500023e+00 (|T^5| = 1.13077429e+00) ----------------------------------------------------------------------------------------------------- DIMER Ag--Zr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.20000460e+00 -2.24170849e+00 34 68 none Cutoff separation: 1.14035000e+01 -2.98792848e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.98792848e-12 yes 1st-Deriv 1.15241512e-03 ** NO ** 2nd-Deriv -7.07109914e-04 ** NO ** 3rd-Deriv 4.95727484e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.60000,11.40350] at 981 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AgZr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AgZr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AgZr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AgZr.dat") ==> Suspected discontinuity encountered at r=1.62000230e+00 (|T^5| = 7.98732839e+00) ==> Suspected discontinuity encountered at r=1.63000230e+00 (|T^5| = 7.07812512e+00) ==> Suspected discontinuity encountered at r=1.64000230e+00 (|T^5| = 6.24551337e+00) ==> Suspected discontinuity encountered at r=1.65000230e+00 (|T^5| = 5.56212946e+00) ==> Suspected discontinuity encountered at r=1.66000230e+00 (|T^5| = 4.88698434e+00) ==> Suspected discontinuity encountered at r=1.67000230e+00 (|T^5| = 4.38190919e+00) ==> Suspected discontinuity encountered at r=1.68000230e+00 (|T^5| = 3.86329626e+00) ==> Suspected discontinuity encountered at r=1.69000230e+00 (|T^5| = 3.41674893e+00) ==> Suspected discontinuity encountered at r=1.70000230e+00 (|T^5| = 3.07363043e+00) ==> Suspected discontinuity encountered at r=1.71000230e+00 (|T^5| = 2.76032960e+00) ==> Suspected discontinuity encountered at r=1.72000230e+00 (|T^5| = 2.34004755e+00) ==> Suspected discontinuity encountered at r=1.73000230e+00 (|T^5| = 2.19438446e+00) ==> Suspected discontinuity encountered at r=1.74000230e+00 (|T^5| = 1.92771233e+00) ==> Suspected discontinuity encountered at r=1.75000230e+00 (|T^5| = 1.69560604e+00) ==> Suspected discontinuity encountered at r=1.76000230e+00 (|T^5| = 1.53894116e+00) ==> Suspected discontinuity encountered at r=1.77000230e+00 (|T^5| = 1.37007683e+00) ==> Suspected discontinuity encountered at r=1.78000230e+00 (|T^5| = 1.21116315e+00) ==> Suspected discontinuity encountered at r=1.79000230e+00 (|T^5| = 1.09413968e+00) ==> Suspected discontinuity encountered at r=1.13700023e+01 (|T^5| = 7.67420343e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--Am ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.00999984e+00 -1.02123480e+00 34 68 none Cutoff separation: 1.07264000e+01 -2.90755029e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -2.90755029e-12 yes 1st-Deriv 5.58135803e-04 ** NO ** 2nd-Deriv -3.64084375e-04 ** NO ** 3rd-Deriv 2.71357788e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.50500,10.72640] at 923 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlAm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlAm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlAm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlAm.dat") ==> Suspected discontinuity encountered at r=1.52499992e+00 (|T^5| = 5.84082088e+00) ==> Suspected discontinuity encountered at r=1.53499992e+00 (|T^5| = 5.10362586e+00) ==> Suspected discontinuity encountered at r=1.54499992e+00 (|T^5| = 4.50615008e+00) ==> Suspected discontinuity encountered at r=1.55499992e+00 (|T^5| = 3.95146647e+00) ==> Suspected discontinuity encountered at r=1.56499992e+00 (|T^5| = 3.47695252e+00) ==> Suspected discontinuity encountered at r=1.57499992e+00 (|T^5| = 3.06442140e+00) ==> Suspected discontinuity encountered at r=1.58499992e+00 (|T^5| = 2.69771011e+00) ==> Suspected discontinuity encountered at r=1.59499992e+00 (|T^5| = 2.38562411e+00) ==> Suspected discontinuity encountered at r=1.60499992e+00 (|T^5| = 2.09984923e+00) ==> Suspected discontinuity encountered at r=1.61499992e+00 (|T^5| = 1.85910199e+00) ==> Suspected discontinuity encountered at r=1.62499992e+00 (|T^5| = 1.64224999e+00) ==> Suspected discontinuity encountered at r=1.63499992e+00 (|T^5| = 1.44922500e+00) ==> Suspected discontinuity encountered at r=1.64499992e+00 (|T^5| = 1.29470624e+00) ==> Suspected discontinuity encountered at r=1.65499992e+00 (|T^5| = 1.13067252e+00) ==> Suspected discontinuity encountered at r=1.66499992e+00 (|T^5| = 1.01981213e+00) ==> Suspected discontinuity encountered at r=1.06949999e+01 (|T^5| = 6.28448410e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--Ar ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.26999990e+00 -1.82471904e-01 31 62 none Cutoff separation: 8.08936000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.32234637e-04 ** NO ** 2nd-Deriv -1.14379506e-04 ** NO ** 3rd-Deriv 1.13028713e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.13500,8.08936] at 696 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlAr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlAr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlAr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlAr.dat") ==> Suspected discontinuity encountered at r=1.15499995e+00 (|T^5| = 8.97763230e+00) ==> Suspected discontinuity encountered at r=1.16499995e+00 (|T^5| = 7.55969708e+00) ==> Suspected discontinuity encountered at r=1.17499995e+00 (|T^5| = 6.37574455e+00) ==> Suspected discontinuity encountered at r=1.18499995e+00 (|T^5| = 5.38571676e+00) ==> Suspected discontinuity encountered at r=1.19499995e+00 (|T^5| = 4.55359737e+00) ==> Suspected discontinuity encountered at r=1.20499995e+00 (|T^5| = 3.85750402e+00) ==> Suspected discontinuity encountered at r=1.21499995e+00 (|T^5| = 3.27203947e+00) ==> Suspected discontinuity encountered at r=1.22499995e+00 (|T^5| = 2.77763605e+00) ==> Suspected discontinuity encountered at r=1.23499995e+00 (|T^5| = 2.36318286e+00) ==> Suspected discontinuity encountered at r=1.24499995e+00 (|T^5| = 2.01076265e+00) ==> Suspected discontinuity encountered at r=1.25499995e+00 (|T^5| = 1.71598947e+00) ==> Suspected discontinuity encountered at r=1.26499995e+00 (|T^5| = 1.46391319e+00) ==> Suspected discontinuity encountered at r=1.27499995e+00 (|T^5| = 1.25091228e+00) ==> Suspected discontinuity encountered at r=1.28499995e+00 (|T^5| = 1.07147610e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--As ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.39999784e+00 -3.26703399e+00 33 66 none Cutoff separation: 8.55263000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.23930978e-03 ** NO ** 2nd-Deriv -1.83211099e-03 ** NO ** 3rd-Deriv 1.71192138e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.20000,8.55263] at 736 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlAs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlAs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlAs.dat") ==> Suspected discontinuity encountered at r=1.21999892e+00 (|T^5| = 6.78396615e+00) ==> Suspected discontinuity encountered at r=1.22999892e+00 (|T^5| = 5.81219168e+00) ==> Suspected discontinuity encountered at r=1.23999892e+00 (|T^5| = 4.98584662e+00) ==> Suspected discontinuity encountered at r=1.24999892e+00 (|T^5| = 4.28224394e+00) ==> Suspected discontinuity encountered at r=1.25999892e+00 (|T^5| = 3.68231849e+00) ==> Suspected discontinuity encountered at r=1.26999892e+00 (|T^5| = 3.17028116e+00) ==> Suspected discontinuity encountered at r=1.27999892e+00 (|T^5| = 2.73256622e+00) ==> Suspected discontinuity encountered at r=1.28999892e+00 (|T^5| = 2.35803721e+00) ==> Suspected discontinuity encountered at r=1.29999892e+00 (|T^5| = 2.03712913e+00) ==> Suspected discontinuity encountered at r=1.30999892e+00 (|T^5| = 1.76186586e+00) ==> Suspected discontinuity encountered at r=1.31999892e+00 (|T^5| = 1.52546014e+00) ==> Suspected discontinuity encountered at r=1.32999892e+00 (|T^5| = 1.32223204e+00) ==> Suspected discontinuity encountered at r=1.33999892e+00 (|T^5| = 1.14725617e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlAs.dat") ==> Suspected discontinuity encountered at r=1.21999892e+00 (|T^5| = 1.05291868e+02) ==> Suspected discontinuity encountered at r=1.22999892e+00 (|T^5| = 8.95257572e+01) ==> Suspected discontinuity encountered at r=1.23999892e+00 (|T^5| = 7.61277245e+01) ==> Suspected discontinuity encountered at r=1.24999892e+00 (|T^5| = 6.49164935e+01) ==> Suspected discontinuity encountered at r=1.25999892e+00 (|T^5| = 5.53164644e+01) ==> Suspected discontinuity encountered at r=1.26999892e+00 (|T^5| = 4.73281507e+01) ==> Suspected discontinuity encountered at r=1.27999892e+00 (|T^5| = 4.04184417e+01) ==> Suspected discontinuity encountered at r=1.28999892e+00 (|T^5| = 3.46225780e+01) ==> Suspected discontinuity encountered at r=1.29999892e+00 (|T^5| = 2.97013155e+01) ==> Suspected discontinuity encountered at r=1.30999892e+00 (|T^5| = 2.54788806e+01) ==> Suspected discontinuity encountered at r=1.31999892e+00 (|T^5| = 2.18796555e+01) ==> Suspected discontinuity encountered at r=1.32999892e+00 (|T^5| = 1.88530511e+01) ==> Suspected discontinuity encountered at r=1.33999892e+00 (|T^5| = 1.62191302e+01) ==> Suspected discontinuity encountered at r=1.34999892e+00 (|T^5| = 1.39779276e+01) ==> Suspected discontinuity encountered at r=1.35999892e+00 (|T^5| = 1.20847799e+01) ==> Suspected discontinuity encountered at r=1.36999892e+00 (|T^5| = 1.04238285e+01) ==> Suspected discontinuity encountered at r=1.37999892e+00 (|T^5| = 9.02639075e+00) ==> Suspected discontinuity encountered at r=1.38999892e+00 (|T^5| = 7.80995639e+00) ==> Suspected discontinuity encountered at r=1.39999892e+00 (|T^5| = 6.77966364e+00) ==> Suspected discontinuity encountered at r=1.40999892e+00 (|T^5| = 5.86431829e+00) ==> Suspected discontinuity encountered at r=1.41999892e+00 (|T^5| = 5.11429903e+00) ==> Suspected discontinuity encountered at r=1.42999892e+00 (|T^5| = 4.42784929e+00) ==> Suspected discontinuity encountered at r=1.43999892e+00 (|T^5| = 3.86796382e+00) ==> Suspected discontinuity encountered at r=1.44999892e+00 (|T^5| = 3.35773654e+00) ==> Suspected discontinuity encountered at r=1.45999892e+00 (|T^5| = 2.93458718e+00) ==> Suspected discontinuity encountered at r=1.46999892e+00 (|T^5| = 2.55802786e+00) ==> Suspected discontinuity encountered at r=1.47999892e+00 (|T^5| = 2.23598628e+00) ==> Suspected discontinuity encountered at r=1.48999892e+00 (|T^5| = 1.95164429e+00) ==> Suspected discontinuity encountered at r=1.49999892e+00 (|T^5| = 1.71281739e+00) ==> Suspected discontinuity encountered at r=1.50999892e+00 (|T^5| = 1.49497428e+00) ==> Suspected discontinuity encountered at r=1.51999892e+00 (|T^5| = 1.31546683e+00) ==> Suspected discontinuity encountered at r=1.52999892e+00 (|T^5| = 1.14831871e+00) ==> Suspected discontinuity encountered at r=1.53999892e+00 (|T^5| = 1.01477449e+00) ==> Suspected discontinuity encountered at r=8.51999892e+00 (|T^5| = 3.82199682e+01) ----------------------------------------------------------------------------------------------------- DIMER Al--At ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.70999941e+00 -1.93243866e+00 32 64 none Cutoff separation: 9.65734999e+00 -7.08613268e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -7.08613268e-12 yes 1st-Deriv 1.17302820e-03 ** NO ** 2nd-Deriv -8.49897655e-04 ** NO ** 3rd-Deriv 7.03562853e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.35500,9.65735] at 831 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlAt.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlAt.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlAt.dat") ==> Suspected discontinuity encountered at r=1.37499970e+00 (|T^5| = 1.79032971e+00) ==> Suspected discontinuity encountered at r=1.38499970e+00 (|T^5| = 1.56064956e+00) ==> Suspected discontinuity encountered at r=1.39499970e+00 (|T^5| = 1.36181188e+00) ==> Suspected discontinuity encountered at r=1.40499970e+00 (|T^5| = 1.18944081e+00) ==> Suspected discontinuity encountered at r=1.41499970e+00 (|T^5| = 1.03987153e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlAt.dat") ==> Suspected discontinuity encountered at r=1.37499970e+00 (|T^5| = 2.46378196e+01) ==> Suspected discontinuity encountered at r=1.38499970e+00 (|T^5| = 2.13501439e+01) ==> Suspected discontinuity encountered at r=1.39499970e+00 (|T^5| = 1.85116644e+01) ==> Suspected discontinuity encountered at r=1.40499970e+00 (|T^5| = 1.60291086e+01) ==> Suspected discontinuity encountered at r=1.41499970e+00 (|T^5| = 1.39247757e+01) ==> Suspected discontinuity encountered at r=1.42499970e+00 (|T^5| = 1.20995760e+01) ==> Suspected discontinuity encountered at r=1.43499970e+00 (|T^5| = 1.05305070e+01) ==> Suspected discontinuity encountered at r=1.44499970e+00 (|T^5| = 9.15871083e+00) ==> Suspected discontinuity encountered at r=1.45499970e+00 (|T^5| = 7.98560754e+00) ==> Suspected discontinuity encountered at r=1.46499970e+00 (|T^5| = 6.96757235e+00) ==> Suspected discontinuity encountered at r=1.47499970e+00 (|T^5| = 6.08492423e+00) ==> Suspected discontinuity encountered at r=1.48499970e+00 (|T^5| = 5.31145614e+00) ==> Suspected discontinuity encountered at r=1.49499970e+00 (|T^5| = 4.65079017e+00) ==> Suspected discontinuity encountered at r=1.50499970e+00 (|T^5| = 4.07201472e+00) ==> Suspected discontinuity encountered at r=1.51499970e+00 (|T^5| = 3.56479429e+00) ==> Suspected discontinuity encountered at r=1.52499970e+00 (|T^5| = 3.12913006e+00) ==> Suspected discontinuity encountered at r=1.53499970e+00 (|T^5| = 2.74639802e+00) ==> Suspected discontinuity encountered at r=1.54499970e+00 (|T^5| = 2.40943492e+00) ==> Suspected discontinuity encountered at r=1.55499970e+00 (|T^5| = 2.12472401e+00) ==> Suspected discontinuity encountered at r=1.56499970e+00 (|T^5| = 1.86139067e+00) ==> Suspected discontinuity encountered at r=1.57499970e+00 (|T^5| = 1.64832846e+00) ==> Suspected discontinuity encountered at r=1.58499970e+00 (|T^5| = 1.44544215e+00) ==> Suspected discontinuity encountered at r=1.59499970e+00 (|T^5| = 1.27882832e+00) ==> Suspected discontinuity encountered at r=1.60499970e+00 (|T^5| = 1.12621197e+00) ==> Suspected discontinuity encountered at r=9.62499970e+00 (|T^5| = 2.50044748e+01) ----------------------------------------------------------------------------------------------------- DIMER Al--Au ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.56999472e+00 -2.49300049e+00 32 64 none Cutoff separation: 9.15844000e+00 -4.92583144e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -4.92583144e-12 yes 1st-Deriv 1.59572692e-03 ** NO ** 2nd-Deriv -1.21913898e-03 ** NO ** 3rd-Deriv 1.06420664e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.28500,9.15844] at 788 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlAu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlAu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlAu.dat") ==> Suspected discontinuity encountered at r=1.30499736e+00 (|T^5| = 3.28745894e+00) ==> Suspected discontinuity encountered at r=1.31499736e+00 (|T^5| = 2.84492641e+00) ==> Suspected discontinuity encountered at r=1.32499736e+00 (|T^5| = 2.46450751e+00) ==> Suspected discontinuity encountered at r=1.33499736e+00 (|T^5| = 2.13743897e+00) ==> Suspected discontinuity encountered at r=1.34499736e+00 (|T^5| = 1.85554836e+00) ==> Suspected discontinuity encountered at r=1.35499736e+00 (|T^5| = 1.61266992e+00) ==> Suspected discontinuity encountered at r=1.36499736e+00 (|T^5| = 1.40291710e+00) ==> Suspected discontinuity encountered at r=1.37499736e+00 (|T^5| = 1.22173530e+00) ==> Suspected discontinuity encountered at r=1.38499736e+00 (|T^5| = 1.06500238e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlAu.dat") ==> Suspected discontinuity encountered at r=1.30499736e+00 (|T^5| = 4.77039797e+01) ==> Suspected discontinuity encountered at r=1.31499736e+00 (|T^5| = 4.09853494e+01) ==> Suspected discontinuity encountered at r=1.32499736e+00 (|T^5| = 3.52377201e+01) ==> Suspected discontinuity encountered at r=1.33499736e+00 (|T^5| = 3.03245160e+01) ==> Suspected discontinuity encountered at r=1.34499736e+00 (|T^5| = 2.61497074e+01) ==> Suspected discontinuity encountered at r=1.35499736e+00 (|T^5| = 2.25338128e+01) ==> Suspected discontinuity encountered at r=1.36499736e+00 (|T^5| = 1.94740890e+01) ==> Suspected discontinuity encountered at r=1.37499736e+00 (|T^5| = 1.68558917e+01) ==> Suspected discontinuity encountered at r=1.38499736e+00 (|T^5| = 1.45321602e+01) ==> Suspected discontinuity encountered at r=1.39499736e+00 (|T^5| = 1.26631946e+01) ==> Suspected discontinuity encountered at r=1.40499736e+00 (|T^5| = 1.09182177e+01) ==> Suspected discontinuity encountered at r=1.41499736e+00 (|T^5| = 9.51309864e+00) ==> Suspected discontinuity encountered at r=1.42499736e+00 (|T^5| = 8.25703857e+00) ==> Suspected discontinuity encountered at r=1.43499736e+00 (|T^5| = 7.18545131e+00) ==> Suspected discontinuity encountered at r=1.44499736e+00 (|T^5| = 6.24429096e+00) ==> Suspected discontinuity encountered at r=1.45499736e+00 (|T^5| = 5.46074066e+00) ==> Suspected discontinuity encountered at r=1.46499736e+00 (|T^5| = 4.74695399e+00) ==> Suspected discontinuity encountered at r=1.47499736e+00 (|T^5| = 4.15136328e+00) ==> Suspected discontinuity encountered at r=1.48499736e+00 (|T^5| = 3.63215361e+00) ==> Suspected discontinuity encountered at r=1.49499736e+00 (|T^5| = 3.16602763e+00) ==> Suspected discontinuity encountered at r=1.50499736e+00 (|T^5| = 2.78185229e+00) ==> Suspected discontinuity encountered at r=1.51499736e+00 (|T^5| = 2.42973234e+00) ==> Suspected discontinuity encountered at r=1.52499736e+00 (|T^5| = 2.14242281e+00) ==> Suspected discontinuity encountered at r=1.53499736e+00 (|T^5| = 1.86429922e+00) ==> Suspected discontinuity encountered at r=1.54499736e+00 (|T^5| = 1.65118613e+00) ==> Suspected discontinuity encountered at r=1.55499736e+00 (|T^5| = 1.44607532e+00) ==> Suspected discontinuity encountered at r=1.56499736e+00 (|T^5| = 1.27249022e+00) ==> Suspected discontinuity encountered at r=1.57499736e+00 (|T^5| = 1.12258582e+00) ==> Suspected discontinuity encountered at r=9.12499736e+00 (|T^5| = 6.82921488e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--B ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.05999848e+00 -2.82795511e+00 31 62 none Cutoff separation: 7.34100500e+00 -3.98151651e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -3.98151651e-12 yes 1st-Deriv 2.25828432e-03 ** NO ** 2nd-Deriv -2.15248062e-03 ** NO ** 3rd-Deriv 2.34411003e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.03000,7.34100] at 632 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlB.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlB.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlB.dat") ==> Suspected discontinuity encountered at r=1.04999924e+00 (|T^5| = 1.60789271e+01) ==> Suspected discontinuity encountered at r=1.05999924e+00 (|T^5| = 1.34378424e+01) ==> Suspected discontinuity encountered at r=1.06999924e+00 (|T^5| = 1.12494984e+01) ==> Suspected discontinuity encountered at r=1.07999924e+00 (|T^5| = 9.43290615e+00) ==> Suspected discontinuity encountered at r=1.08999924e+00 (|T^5| = 7.92258318e+00) ==> Suspected discontinuity encountered at r=1.09999924e+00 (|T^5| = 6.66452979e+00) ==> Suspected discontinuity encountered at r=1.10999924e+00 (|T^5| = 5.61504279e+00) ==> Suspected discontinuity encountered at r=1.11999924e+00 (|T^5| = 4.73801826e+00) ==> Suspected discontinuity encountered at r=1.12999924e+00 (|T^5| = 4.00402162e+00) ==> Suspected discontinuity encountered at r=1.13999924e+00 (|T^5| = 3.38869071e+00) ==> Suspected discontinuity encountered at r=1.14999924e+00 (|T^5| = 2.87210257e+00) ==> Suspected discontinuity encountered at r=1.15999924e+00 (|T^5| = 2.43772865e+00) ==> Suspected discontinuity encountered at r=1.16999924e+00 (|T^5| = 2.07194353e+00) ==> Suspected discontinuity encountered at r=1.17999924e+00 (|T^5| = 1.76346460e+00) ==> Suspected discontinuity encountered at r=1.18999924e+00 (|T^5| = 1.50295394e+00) ==> Suspected discontinuity encountered at r=1.19999924e+00 (|T^5| = 1.28262059e+00) ==> Suspected discontinuity encountered at r=1.20999924e+00 (|T^5| = 1.09602221e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlB.dat") ==> Suspected discontinuity encountered at r=1.04999924e+00 (|T^5| = 2.89838773e+02) ==> Suspected discontinuity encountered at r=1.05999924e+00 (|T^5| = 2.40022072e+02) ==> Suspected discontinuity encountered at r=1.06999924e+00 (|T^5| = 1.99025463e+02) ==> Suspected discontinuity encountered at r=1.07999924e+00 (|T^5| = 1.65376467e+02) ==> Suspected discontinuity encountered at r=1.08999924e+00 (|T^5| = 1.37609072e+02) ==> Suspected discontinuity encountered at r=1.09999924e+00 (|T^5| = 1.14730688e+02) ==> Suspected discontinuity encountered at r=1.10999924e+00 (|T^5| = 9.57689715e+01) ==> Suspected discontinuity encountered at r=1.11999924e+00 (|T^5| = 8.01261626e+01) ==> Suspected discontinuity encountered at r=1.12999924e+00 (|T^5| = 6.70941451e+01) ==> Suspected discontinuity encountered at r=1.13999924e+00 (|T^5| = 5.63013779e+01) ==> Suspected discontinuity encountered at r=1.14999924e+00 (|T^5| = 4.72893761e+01) ==> Suspected discontinuity encountered at r=1.15999924e+00 (|T^5| = 3.98152784e+01) ==> Suspected discontinuity encountered at r=1.16999924e+00 (|T^5| = 3.35381977e+01) ==> Suspected discontinuity encountered at r=1.17999924e+00 (|T^5| = 2.83101956e+01) ==> Suspected discontinuity encountered at r=1.18999924e+00 (|T^5| = 2.39200465e+01) ==> Suspected discontinuity encountered at r=1.19999924e+00 (|T^5| = 2.02569003e+01) ==> Suspected discontinuity encountered at r=1.20999924e+00 (|T^5| = 1.71559179e+01) ==> Suspected discontinuity encountered at r=1.21999924e+00 (|T^5| = 1.45645822e+01) ==> Suspected discontinuity encountered at r=1.22999924e+00 (|T^5| = 1.23756526e+01) ==> Suspected discontinuity encountered at r=1.23999924e+00 (|T^5| = 1.05334167e+01) ==> Suspected discontinuity encountered at r=1.24999924e+00 (|T^5| = 8.96819019e+00) ==> Suspected discontinuity encountered at r=1.25999924e+00 (|T^5| = 7.65805475e+00) ==> Suspected discontinuity encountered at r=1.26999924e+00 (|T^5| = 6.53339015e+00) ==> Suspected discontinuity encountered at r=1.27999924e+00 (|T^5| = 5.59427562e+00) ==> Suspected discontinuity encountered at r=1.28999924e+00 (|T^5| = 4.78571812e+00) ==> Suspected discontinuity encountered at r=1.29999924e+00 (|T^5| = 4.10390240e+00) ==> Suspected discontinuity encountered at r=1.30999924e+00 (|T^5| = 3.52152798e+00) ==> Suspected discontinuity encountered at r=1.31999924e+00 (|T^5| = 3.02690945e+00) ==> Suspected discontinuity encountered at r=1.32999924e+00 (|T^5| = 2.60369475e+00) ==> Suspected discontinuity encountered at r=1.33999924e+00 (|T^5| = 2.24081922e+00) ==> Suspected discontinuity encountered at r=1.34999924e+00 (|T^5| = 1.93345426e+00) ==> Suspected discontinuity encountered at r=1.35999924e+00 (|T^5| = 1.66822025e+00) ==> Suspected discontinuity encountered at r=1.36999924e+00 (|T^5| = 1.44145199e+00) ==> Suspected discontinuity encountered at r=1.37999924e+00 (|T^5| = 1.24593449e+00) ==> Suspected discontinuity encountered at r=1.38999924e+00 (|T^5| = 1.08030526e+00) ==> Suspected discontinuity encountered at r=7.30999924e+00 (|T^5| = 2.85243680e+01) ----------------------------------------------------------------------------------------------------- DIMER Al--Ba ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.35999473e+00 -2.26301978e+00 33 66 none Cutoff separation: 1.19737000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.10793589e-03 ** NO ** 2nd-Deriv -6.47447842e-04 ** NO ** 3rd-Deriv 4.32207509e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.68000,11.97370] at 1030 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlBa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlBa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlBa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlBa.dat") ==> Suspected discontinuity encountered at r=1.69999737e+00 (|T^5| = 5.53723964e+00) ==> Suspected discontinuity encountered at r=1.70999737e+00 (|T^5| = 4.99023183e+00) ==> Suspected discontinuity encountered at r=1.71999737e+00 (|T^5| = 4.29973916e+00) ==> Suspected discontinuity encountered at r=1.72999737e+00 (|T^5| = 3.94034914e+00) ==> Suspected discontinuity encountered at r=1.73999737e+00 (|T^5| = 3.48452804e+00) ==> Suspected discontinuity encountered at r=1.74999737e+00 (|T^5| = 3.10569379e+00) ==> Suspected discontinuity encountered at r=1.75999737e+00 (|T^5| = 2.77660085e+00) ==> Suspected discontinuity encountered at r=1.76999737e+00 (|T^5| = 2.48108942e+00) ==> Suspected discontinuity encountered at r=1.77999737e+00 (|T^5| = 2.20535923e+00) ==> Suspected discontinuity encountered at r=1.78999737e+00 (|T^5| = 1.97714952e+00) ==> Suspected discontinuity encountered at r=1.79999737e+00 (|T^5| = 1.78720778e+00) ==> Suspected discontinuity encountered at r=1.80999737e+00 (|T^5| = 1.56690314e+00) ==> Suspected discontinuity encountered at r=1.81999737e+00 (|T^5| = 1.42911392e+00) ==> Suspected discontinuity encountered at r=1.82999737e+00 (|T^5| = 1.28186629e+00) ==> Suspected discontinuity encountered at r=1.83999737e+00 (|T^5| = 1.11992163e+00) ==> Suspected discontinuity encountered at r=1.84999737e+00 (|T^5| = 1.05222548e+00) ==> Suspected discontinuity encountered at r=1.19399974e+01 (|T^5| = 5.24277875e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--Be ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.16999975e+00 -1.24270164e+00 31 62 none Cutoff separation: 7.73300001e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 9.42067413e-04 ** NO ** 2nd-Deriv -8.52437267e-04 ** NO ** 3rd-Deriv 8.80666253e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.08500,7.73300] at 665 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlBe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlBe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlBe.dat") ==> Suspected discontinuity encountered at r=1.10499988e+00 (|T^5| = 5.01905515e+00) ==> Suspected discontinuity encountered at r=1.11499988e+00 (|T^5| = 4.23200087e+00) ==> Suspected discontinuity encountered at r=1.12499988e+00 (|T^5| = 3.57376742e+00) ==> Suspected discontinuity encountered at r=1.13499988e+00 (|T^5| = 3.02241112e+00) ==> Suspected discontinuity encountered at r=1.14499988e+00 (|T^5| = 2.55986432e+00) ==> Suspected discontinuity encountered at r=1.15499988e+00 (|T^5| = 2.17122223e+00) ==> Suspected discontinuity encountered at r=1.16499988e+00 (|T^5| = 1.84417528e+00) ==> Suspected discontinuity encountered at r=1.17499988e+00 (|T^5| = 1.56858232e+00) ==> Suspected discontinuity encountered at r=1.18499988e+00 (|T^5| = 1.33598716e+00) ==> Suspected discontinuity encountered at r=1.19499988e+00 (|T^5| = 1.13940511e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlBe.dat") ==> Suspected discontinuity encountered at r=1.10499988e+00 (|T^5| = 8.59854757e+01) ==> Suspected discontinuity encountered at r=1.11499988e+00 (|T^5| = 7.18769673e+01) ==> Suspected discontinuity encountered at r=1.12499988e+00 (|T^5| = 6.01406702e+01) ==> Suspected discontinuity encountered at r=1.13499988e+00 (|T^5| = 5.04243730e+01) ==> Suspected discontinuity encountered at r=1.14499988e+00 (|T^5| = 4.23476138e+01) ==> Suspected discontinuity encountered at r=1.15499988e+00 (|T^5| = 3.55820026e+01) ==> Suspected discontinuity encountered at r=1.16499988e+00 (|T^5| = 2.99932810e+01) ==> Suspected discontinuity encountered at r=1.17499988e+00 (|T^5| = 2.52762510e+01) ==> Suspected discontinuity encountered at r=1.18499988e+00 (|T^5| = 2.13525505e+01) ==> Suspected discontinuity encountered at r=1.19499988e+00 (|T^5| = 1.80641856e+01) ==> Suspected discontinuity encountered at r=1.20499988e+00 (|T^5| = 1.52905015e+01) ==> Suspected discontinuity encountered at r=1.21499988e+00 (|T^5| = 1.29773692e+01) ==> Suspected discontinuity encountered at r=1.22499988e+00 (|T^5| = 1.10101985e+01) ==> Suspected discontinuity encountered at r=1.23499988e+00 (|T^5| = 9.37347191e+00) ==> Suspected discontinuity encountered at r=1.24499988e+00 (|T^5| = 7.97390105e+00) ==> Suspected discontinuity encountered at r=1.25499988e+00 (|T^5| = 6.79906941e+00) ==> Suspected discontinuity encountered at r=1.26499988e+00 (|T^5| = 5.80858105e+00) ==> Suspected discontinuity encountered at r=1.27499988e+00 (|T^5| = 4.95824504e+00) ==> Suspected discontinuity encountered at r=1.28499988e+00 (|T^5| = 4.24801051e+00) ==> Suspected discontinuity encountered at r=1.29499988e+00 (|T^5| = 3.63600238e+00) ==> Suspected discontinuity encountered at r=1.30499988e+00 (|T^5| = 3.12028673e+00) ==> Suspected discontinuity encountered at r=1.31499988e+00 (|T^5| = 2.68155087e+00) ==> Suspected discontinuity encountered at r=1.32499988e+00 (|T^5| = 2.30151083e+00) ==> Suspected discontinuity encountered at r=1.33499988e+00 (|T^5| = 1.98443923e+00) ==> Suspected discontinuity encountered at r=1.34499988e+00 (|T^5| = 1.70762710e+00) ==> Suspected discontinuity encountered at r=1.35499988e+00 (|T^5| = 1.47497552e+00) ==> Suspected discontinuity encountered at r=1.36499988e+00 (|T^5| = 1.27223781e+00) ==> Suspected discontinuity encountered at r=1.37499988e+00 (|T^5| = 1.10071154e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--Bh ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.61999479e+00 -3.28141517e+00 32 64 none Cutoff separation: 9.33659999e+00 -1.06655357e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.06655357e-11 yes 1st-Deriv 2.06032548e-03 ** NO ** 2nd-Deriv -1.54405665e-03 ** NO ** 3rd-Deriv 1.32211341e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.31000,9.33660] at 803 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlBh.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlBh.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlBh.dat") ==> Suspected discontinuity encountered at r=1.32999739e+00 (|T^5| = 3.80679254e+00) ==> Suspected discontinuity encountered at r=1.33999739e+00 (|T^5| = 3.30312984e+00) ==> Suspected discontinuity encountered at r=1.34999739e+00 (|T^5| = 2.86924751e+00) ==> Suspected discontinuity encountered at r=1.35999739e+00 (|T^5| = 2.49480945e+00) ==> Suspected discontinuity encountered at r=1.36999739e+00 (|T^5| = 2.17152168e+00) ==> Suspected discontinuity encountered at r=1.37999739e+00 (|T^5| = 1.89201880e+00) ==> Suspected discontinuity encountered at r=1.38999739e+00 (|T^5| = 1.65010988e+00) ==> Suspected discontinuity encountered at r=1.39999739e+00 (|T^5| = 1.44053411e+00) ==> Suspected discontinuity encountered at r=1.40999739e+00 (|T^5| = 1.25879509e+00) ==> Suspected discontinuity encountered at r=1.41999739e+00 (|T^5| = 1.10104202e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlBh.dat") ==> Suspected discontinuity encountered at r=1.32999739e+00 (|T^5| = 5.42276501e+01) ==> Suspected discontinuity encountered at r=1.33999739e+00 (|T^5| = 4.66903738e+01) ==> Suspected discontinuity encountered at r=1.34999739e+00 (|T^5| = 4.02906134e+01) ==> Suspected discontinuity encountered at r=1.35999739e+00 (|T^5| = 3.47200509e+01) ==> Suspected discontinuity encountered at r=1.36999739e+00 (|T^5| = 3.00546856e+01) ==> Suspected discontinuity encountered at r=1.37999739e+00 (|T^5| = 2.59708967e+01) ==> Suspected discontinuity encountered at r=1.38999739e+00 (|T^5| = 2.24759008e+01) ==> Suspected discontinuity encountered at r=1.39999739e+00 (|T^5| = 1.95315939e+01) ==> Suspected discontinuity encountered at r=1.40999739e+00 (|T^5| = 1.68750754e+01) ==> Suspected discontinuity encountered at r=1.41999739e+00 (|T^5| = 1.47267846e+01) ==> Suspected discontinuity encountered at r=1.42999739e+00 (|T^5| = 1.27493918e+01) ==> Suspected discontinuity encountered at r=1.43999739e+00 (|T^5| = 1.11385854e+01) ==> Suspected discontinuity encountered at r=1.44999739e+00 (|T^5| = 9.66436653e+00) ==> Suspected discontinuity encountered at r=1.45999739e+00 (|T^5| = 8.44725910e+00) ==> Suspected discontinuity encountered at r=1.46999739e+00 (|T^5| = 7.37780670e+00) ==> Suspected discontinuity encountered at r=1.47999739e+00 (|T^5| = 6.42126630e+00) ==> Suspected discontinuity encountered at r=1.48999739e+00 (|T^5| = 5.64149653e+00) ==> Suspected discontinuity encountered at r=1.49999739e+00 (|T^5| = 4.90972193e+00) ==> Suspected discontinuity encountered at r=1.50999739e+00 (|T^5| = 4.32321424e+00) ==> Suspected discontinuity encountered at r=1.51999739e+00 (|T^5| = 3.77683301e+00) ==> Suspected discontinuity encountered at r=1.52999739e+00 (|T^5| = 3.31869139e+00) ==> Suspected discontinuity encountered at r=1.53999739e+00 (|T^5| = 2.91044156e+00) ==> Suspected discontinuity encountered at r=1.54999739e+00 (|T^5| = 2.55985973e+00) ==> Suspected discontinuity encountered at r=1.55999739e+00 (|T^5| = 2.25391002e+00) ==> Suspected discontinuity encountered at r=1.56999739e+00 (|T^5| = 1.98285370e+00) ==> Suspected discontinuity encountered at r=1.57999739e+00 (|T^5| = 1.74146461e+00) ==> Suspected discontinuity encountered at r=1.58999739e+00 (|T^5| = 1.54531307e+00) ==> Suspected discontinuity encountered at r=1.59999739e+00 (|T^5| = 1.35494047e+00) ==> Suspected discontinuity encountered at r=1.60999739e+00 (|T^5| = 1.19947281e+00) ==> Suspected discontinuity encountered at r=1.61999739e+00 (|T^5| = 1.06365958e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--Bi ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.68999714e+00 -2.36771613e+00 32 64 none Cutoff separation: 9.58605000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.44795833e-03 ** NO ** 2nd-Deriv -1.05689771e-03 ** NO ** 3rd-Deriv 8.81403806e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.34500,9.58605] at 825 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlBi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlBi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlBi.dat") ==> Suspected discontinuity encountered at r=1.36499857e+00 (|T^5| = 2.30453467e+00) ==> Suspected discontinuity encountered at r=1.37499857e+00 (|T^5| = 2.00697226e+00) ==> Suspected discontinuity encountered at r=1.38499857e+00 (|T^5| = 1.74946854e+00) ==> Suspected discontinuity encountered at r=1.39499857e+00 (|T^5| = 1.52659535e+00) ==> Suspected discontinuity encountered at r=1.40499857e+00 (|T^5| = 1.33334955e+00) ==> Suspected discontinuity encountered at r=1.41499857e+00 (|T^5| = 1.16568466e+00) ==> Suspected discontinuity encountered at r=1.42499857e+00 (|T^5| = 1.02008228e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlBi.dat") ==> Suspected discontinuity encountered at r=1.36499857e+00 (|T^5| = 3.19942313e+01) ==> Suspected discontinuity encountered at r=1.37499857e+00 (|T^5| = 2.76426521e+01) ==> Suspected discontinuity encountered at r=1.38499857e+00 (|T^5| = 2.39370005e+01) ==> Suspected discontinuity encountered at r=1.39499857e+00 (|T^5| = 2.07322122e+01) ==> Suspected discontinuity encountered at r=1.40499857e+00 (|T^5| = 1.79797843e+01) ==> Suspected discontinuity encountered at r=1.41499857e+00 (|T^5| = 1.56175582e+01) ==> Suspected discontinuity encountered at r=1.42499857e+00 (|T^5| = 1.35450632e+01) ==> Suspected discontinuity encountered at r=1.43499857e+00 (|T^5| = 1.18233270e+01) ==> Suspected discontinuity encountered at r=1.44499857e+00 (|T^5| = 1.02495767e+01) ==> Suspected discontinuity encountered at r=1.45499857e+00 (|T^5| = 8.96968611e+00) ==> Suspected discontinuity encountered at r=1.46499857e+00 (|T^5| = 7.79583111e+00) ==> Suspected discontinuity encountered at r=1.47499857e+00 (|T^5| = 6.82952075e+00) ==> Suspected discontinuity encountered at r=1.48499857e+00 (|T^5| = 5.95294416e+00) ==> Suspected discontinuity encountered at r=1.49499857e+00 (|T^5| = 5.20988576e+00) ==> Suspected discontinuity encountered at r=1.50499857e+00 (|T^5| = 4.56630567e+00) ==> Suspected discontinuity encountered at r=1.51499857e+00 (|T^5| = 4.00167977e+00) ==> Suspected discontinuity encountered at r=1.52499857e+00 (|T^5| = 3.49747546e+00) ==> Suspected discontinuity encountered at r=1.53499857e+00 (|T^5| = 3.08579898e+00) ==> Suspected discontinuity encountered at r=1.54499857e+00 (|T^5| = 2.70235801e+00) ==> Suspected discontinuity encountered at r=1.55499857e+00 (|T^5| = 2.37357356e+00) ==> Suspected discontinuity encountered at r=1.56499857e+00 (|T^5| = 2.09540949e+00) ==> Suspected discontinuity encountered at r=1.57499857e+00 (|T^5| = 1.84212368e+00) ==> Suspected discontinuity encountered at r=1.58499857e+00 (|T^5| = 1.62340743e+00) ==> Suspected discontinuity encountered at r=1.59499857e+00 (|T^5| = 1.42996090e+00) ==> Suspected discontinuity encountered at r=1.60499857e+00 (|T^5| = 1.26750982e+00) ==> Suspected discontinuity encountered at r=1.61499857e+00 (|T^5| = 1.11646803e+00) ==> Suspected discontinuity encountered at r=9.55499857e+00 (|T^5| = 1.38935019e+01) ----------------------------------------------------------------------------------------------------- DIMER Al--Bk ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.88999742e+00 -1.84287241e+00 34 68 none Cutoff separation: 1.02988000e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.04897864e-03 ** NO ** 2nd-Deriv -7.12700675e-04 ** NO ** 3rd-Deriv 5.52853294e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.44500,10.29880] at 886 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlBk.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlBk.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlBk.dat") ==> Suspected discontinuity encountered at r=1.46499871e+00 (|T^5| = 1.11153410e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlBk.dat") ==> Suspected discontinuity encountered at r=1.46499871e+00 (|T^5| = 1.43880186e+01) ==> Suspected discontinuity encountered at r=1.47499871e+00 (|T^5| = 1.25291398e+01) ==> Suspected discontinuity encountered at r=1.48499871e+00 (|T^5| = 1.09846391e+01) ==> Suspected discontinuity encountered at r=1.49499871e+00 (|T^5| = 9.60178464e+00) ==> Suspected discontinuity encountered at r=1.50499871e+00 (|T^5| = 8.38640037e+00) ==> Suspected discontinuity encountered at r=1.51499871e+00 (|T^5| = 7.36898043e+00) ==> Suspected discontinuity encountered at r=1.52499871e+00 (|T^5| = 6.45870394e+00) ==> Suspected discontinuity encountered at r=1.53499871e+00 (|T^5| = 5.65733571e+00) ==> Suspected discontinuity encountered at r=1.54499871e+00 (|T^5| = 4.98925438e+00) ==> Suspected discontinuity encountered at r=1.55499871e+00 (|T^5| = 4.37349000e+00) ==> Suspected discontinuity encountered at r=1.56499871e+00 (|T^5| = 3.84283346e+00) ==> Suspected discontinuity encountered at r=1.57499871e+00 (|T^5| = 3.40891898e+00) ==> Suspected discontinuity encountered at r=1.58499871e+00 (|T^5| = 2.97661201e+00) ==> Suspected discontinuity encountered at r=1.59499871e+00 (|T^5| = 2.64241638e+00) ==> Suspected discontinuity encountered at r=1.60499871e+00 (|T^5| = 2.32817469e+00) ==> Suspected discontinuity encountered at r=1.61499871e+00 (|T^5| = 2.05525643e+00) ==> Suspected discontinuity encountered at r=1.62499871e+00 (|T^5| = 1.81880321e+00) ==> Suspected discontinuity encountered at r=1.63499871e+00 (|T^5| = 1.61007781e+00) ==> Suspected discontinuity encountered at r=1.64499871e+00 (|T^5| = 1.42484867e+00) ==> Suspected discontinuity encountered at r=1.65499871e+00 (|T^5| = 1.25972612e+00) ==> Suspected discontinuity encountered at r=1.66499871e+00 (|T^5| = 1.12092396e+00) ==> Suspected discontinuity encountered at r=1.02649987e+01 (|T^5| = 1.14561901e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--Br ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.40999898e+00 -2.30469833e+00 33 66 none Cutoff separation: 8.58826500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.57315062e-03 ** NO ** 2nd-Deriv -1.28170719e-03 ** NO ** 3rd-Deriv 1.19247199e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.20500,8.58827] at 739 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlBr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlBr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlBr.dat") ==> Suspected discontinuity encountered at r=1.22499949e+00 (|T^5| = 4.65568003e+00) ==> Suspected discontinuity encountered at r=1.23499949e+00 (|T^5| = 3.99125747e+00) ==> Suspected discontinuity encountered at r=1.24499949e+00 (|T^5| = 3.42593133e+00) ==> Suspected discontinuity encountered at r=1.25499949e+00 (|T^5| = 2.94424293e+00) ==> Suspected discontinuity encountered at r=1.26499949e+00 (|T^5| = 2.53327395e+00) ==> Suspected discontinuity encountered at r=1.27499949e+00 (|T^5| = 2.18230995e+00) ==> Suspected discontinuity encountered at r=1.28499949e+00 (|T^5| = 1.88208120e+00) ==> Suspected discontinuity encountered at r=1.29499949e+00 (|T^5| = 1.62504254e+00) ==> Suspected discontinuity encountered at r=1.30499949e+00 (|T^5| = 1.40469183e+00) ==> Suspected discontinuity encountered at r=1.31499949e+00 (|T^5| = 1.21554710e+00) ==> Suspected discontinuity encountered at r=1.32499949e+00 (|T^5| = 1.05302100e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlBr.dat") ==> Suspected discontinuity encountered at r=1.22499949e+00 (|T^5| = 7.19882487e+01) ==> Suspected discontinuity encountered at r=1.23499949e+00 (|T^5| = 6.12152042e+01) ==> Suspected discontinuity encountered at r=1.24499949e+00 (|T^5| = 5.20984506e+01) ==> Suspected discontinuity encountered at r=1.25499949e+00 (|T^5| = 4.44601763e+01) ==> Suspected discontinuity encountered at r=1.26499949e+00 (|T^5| = 3.79142504e+01) ==> Suspected discontinuity encountered at r=1.27499949e+00 (|T^5| = 3.24351240e+01) ==> Suspected discontinuity encountered at r=1.28499949e+00 (|T^5| = 2.77429353e+01) ==> Suspected discontinuity encountered at r=1.29499949e+00 (|T^5| = 2.37640370e+01) ==> Suspected discontinuity encountered at r=1.30499949e+00 (|T^5| = 2.03992934e+01) ==> Suspected discontinuity encountered at r=1.31499949e+00 (|T^5| = 1.75122879e+01) ==> Suspected discontinuity encountered at r=1.32499949e+00 (|T^5| = 1.50564283e+01) ==> Suspected discontinuity encountered at r=1.33499949e+00 (|T^5| = 1.29611206e+01) ==> Suspected discontinuity encountered at r=1.34499949e+00 (|T^5| = 1.11659917e+01) ==> Suspected discontinuity encountered at r=1.35499949e+00 (|T^5| = 9.63920494e+00) ==> Suspected discontinuity encountered at r=1.36499949e+00 (|T^5| = 8.31951753e+00) ==> Suspected discontinuity encountered at r=1.37499949e+00 (|T^5| = 7.18988411e+00) ==> Suspected discontinuity encountered at r=1.38499949e+00 (|T^5| = 6.23173388e+00) ==> Suspected discontinuity encountered at r=1.39499949e+00 (|T^5| = 5.38892310e+00) ==> Suspected discontinuity encountered at r=1.40499949e+00 (|T^5| = 4.67836071e+00) ==> Suspected discontinuity encountered at r=1.41499949e+00 (|T^5| = 4.05916735e+00) ==> Suspected discontinuity encountered at r=1.42499949e+00 (|T^5| = 3.53177614e+00) ==> Suspected discontinuity encountered at r=1.43499949e+00 (|T^5| = 3.06390272e+00) ==> Suspected discontinuity encountered at r=1.44499949e+00 (|T^5| = 2.67475683e+00) ==> Suspected discontinuity encountered at r=1.45499949e+00 (|T^5| = 2.32732699e+00) ==> Suspected discontinuity encountered at r=1.46499949e+00 (|T^5| = 2.03182089e+00) ==> Suspected discontinuity encountered at r=1.47499949e+00 (|T^5| = 1.77185523e+00) ==> Suspected discontinuity encountered at r=1.48499949e+00 (|T^5| = 1.55057275e+00) ==> Suspected discontinuity encountered at r=1.49499949e+00 (|T^5| = 1.35449349e+00) ==> Suspected discontinuity encountered at r=1.50499949e+00 (|T^5| = 1.18766282e+00) ==> Suspected discontinuity encountered at r=1.51499949e+00 (|T^5| = 1.03843352e+00) ==> Suspected discontinuity encountered at r=8.55499949e+00 (|T^5| = 9.57331961e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--C ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.96999947e+00 -4.14347988e+00 32 64 none Cutoff separation: 7.02028000e+00 -2.41901377e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -2.41901377e-12 yes 1st-Deriv 3.45998491e-03 ** NO ** 2nd-Deriv -3.44854517e-03 ** NO ** 3rd-Deriv 3.92713404e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [0.98500,7.02028] at 604 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlC.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlC.dat") ==> Suspected discontinuity encountered at r=1.00499973e+00 (|T^5| = 1.76943127e+00) ==> Suspected discontinuity encountered at r=1.01499973e+00 (|T^5| = 1.48156182e+00) ==> Suspected discontinuity encountered at r=1.02499973e+00 (|T^5| = 1.24267398e+00) ==> Suspected discontinuity encountered at r=1.03499973e+00 (|T^5| = 1.04407405e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlC.dat") ==> Suspected discontinuity encountered at r=1.00499973e+00 (|T^5| = 3.15723058e+01) ==> Suspected discontinuity encountered at r=1.01499973e+00 (|T^5| = 2.61770426e+01) ==> Suspected discontinuity encountered at r=1.02499973e+00 (|T^5| = 2.17433599e+01) ==> Suspected discontinuity encountered at r=1.03499973e+00 (|T^5| = 1.80930507e+01) ==> Suspected discontinuity encountered at r=1.04499973e+00 (|T^5| = 1.50820676e+01) ==> Suspected discontinuity encountered at r=1.05499973e+00 (|T^5| = 1.25938268e+01) ==> Suspected discontinuity encountered at r=1.06499973e+00 (|T^5| = 1.05339219e+01) ==> Suspected discontinuity encountered at r=1.07499973e+00 (|T^5| = 8.82556803e+00) ==> Suspected discontinuity encountered at r=1.08499973e+00 (|T^5| = 7.40635536e+00) ==> Suspected discontinuity encountered at r=1.09499973e+00 (|T^5| = 6.22524764e+00) ==> Suspected discontinuity encountered at r=1.10499973e+00 (|T^5| = 5.24078526e+00) ==> Suspected discontinuity encountered at r=1.11499973e+00 (|T^5| = 4.41876061e+00) ==> Suspected discontinuity encountered at r=1.12499973e+00 (|T^5| = 3.73133723e+00) ==> Suspected discontinuity encountered at r=1.13499973e+00 (|T^5| = 3.15554356e+00) ==> Suspected discontinuity encountered at r=1.14499973e+00 (|T^5| = 2.67249425e+00) ==> Suspected discontinuity encountered at r=1.15499973e+00 (|T^5| = 2.26665103e+00) ==> Suspected discontinuity encountered at r=1.16499973e+00 (|T^5| = 1.92513812e+00) ==> Suspected discontinuity encountered at r=1.17499973e+00 (|T^5| = 1.63736369e+00) ==> Suspected discontinuity encountered at r=1.18499973e+00 (|T^5| = 1.39449033e+00) ==> Suspected discontinuity encountered at r=1.19499973e+00 (|T^5| = 1.18924481e+00) ==> Suspected discontinuity encountered at r=1.20499973e+00 (|T^5| = 1.01553648e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlC.dat") ==> Suspected discontinuity encountered at r=1.00499973e+00 (|T^5| = 5.94584400e+02) ==> Suspected discontinuity encountered at r=1.01499973e+00 (|T^5| = 4.88206068e+02) ==> Suspected discontinuity encountered at r=1.02499973e+00 (|T^5| = 4.01501323e+02) ==> Suspected discontinuity encountered at r=1.03499973e+00 (|T^5| = 3.30973795e+02) ==> Suspected discontinuity encountered at r=1.04499973e+00 (|T^5| = 2.73189272e+02) ==> Suspected discontinuity encountered at r=1.05499973e+00 (|T^5| = 2.26043957e+02) ==> Suspected discontinuity encountered at r=1.06499973e+00 (|T^5| = 1.87229061e+02) ==> Suspected discontinuity encountered at r=1.07499973e+00 (|T^5| = 1.55468166e+02) ==> Suspected discontinuity encountered at r=1.08499973e+00 (|T^5| = 1.29259224e+02) ==> Suspected discontinuity encountered at r=1.09499973e+00 (|T^5| = 1.07638782e+02) ==> Suspected discontinuity encountered at r=1.10499973e+00 (|T^5| = 8.98325881e+01) ==> Suspected discontinuity encountered at r=1.11499973e+00 (|T^5| = 7.50425671e+01) ==> Suspected discontinuity encountered at r=1.12499973e+00 (|T^5| = 6.28263876e+01) ==> Suspected discontinuity encountered at r=1.13499973e+00 (|T^5| = 5.26481173e+01) ==> Suspected discontinuity encountered at r=1.14499973e+00 (|T^5| = 4.42246124e+01) ==> Suspected discontinuity encountered at r=1.15499973e+00 (|T^5| = 3.71608647e+01) ==> Suspected discontinuity encountered at r=1.16499973e+00 (|T^5| = 3.13129048e+01) ==> Suspected discontinuity encountered at r=1.17499973e+00 (|T^5| = 2.64008398e+01) ==> Suspected discontinuity encountered at r=1.18499973e+00 (|T^5| = 2.22896782e+01) ==> Suspected discontinuity encountered at r=1.19499973e+00 (|T^5| = 1.88605023e+01) ==> Suspected discontinuity encountered at r=1.20499973e+00 (|T^5| = 1.59681342e+01) ==> Suspected discontinuity encountered at r=1.21499973e+00 (|T^5| = 1.35464290e+01) ==> Suspected discontinuity encountered at r=1.22499973e+00 (|T^5| = 1.14952538e+01) ==> Suspected discontinuity encountered at r=1.23499973e+00 (|T^5| = 9.78200565e+00) ==> Suspected discontinuity encountered at r=1.24499973e+00 (|T^5| = 8.32959049e+00) ==> Suspected discontinuity encountered at r=1.25499973e+00 (|T^5| = 7.09267772e+00) ==> Suspected discontinuity encountered at r=1.26499973e+00 (|T^5| = 6.06340788e+00) ==> Suspected discontinuity encountered at r=1.27499973e+00 (|T^5| = 5.17697575e+00) ==> Suspected discontinuity encountered at r=1.28499973e+00 (|T^5| = 4.43191780e+00) ==> Suspected discontinuity encountered at r=1.29499973e+00 (|T^5| = 3.79470731e+00) ==> Suspected discontinuity encountered at r=1.30499973e+00 (|T^5| = 3.25756002e+00) ==> Suspected discontinuity encountered at r=1.31499973e+00 (|T^5| = 2.79612965e+00) ==> Suspected discontinuity encountered at r=1.32499973e+00 (|T^5| = 2.40282244e+00) ==> Suspected discontinuity encountered at r=1.33499973e+00 (|T^5| = 2.06976594e+00) ==> Suspected discontinuity encountered at r=1.34499973e+00 (|T^5| = 1.78204673e+00) ==> Suspected discontinuity encountered at r=1.35499973e+00 (|T^5| = 1.53853290e+00) ==> Suspected discontinuity encountered at r=1.36499973e+00 (|T^5| = 1.32725934e+00) ==> Suspected discontinuity encountered at r=1.37499973e+00 (|T^5| = 1.14759490e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--Ca ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.96999529e+00 -5.98015782e-01 34 68 none Cutoff separation: 1.05839000e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.31222768e-04 ** NO ** 2nd-Deriv -2.19004980e-04 ** NO ** 3rd-Deriv 1.65308916e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.48500,10.58390] at 910 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlCa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlCa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlCa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlCa.dat") ==> Suspected discontinuity encountered at r=1.50499765e+00 (|T^5| = 3.78333823e+00) ==> Suspected discontinuity encountered at r=1.51499765e+00 (|T^5| = 3.31030920e+00) ==> Suspected discontinuity encountered at r=1.52499765e+00 (|T^5| = 2.90868949e+00) ==> Suspected discontinuity encountered at r=1.53499765e+00 (|T^5| = 2.55642845e+00) ==> Suspected discontinuity encountered at r=1.54499765e+00 (|T^5| = 2.23555086e+00) ==> Suspected discontinuity encountered at r=1.55499765e+00 (|T^5| = 1.97940969e+00) ==> Suspected discontinuity encountered at r=1.56499765e+00 (|T^5| = 1.72643208e+00) ==> Suspected discontinuity encountered at r=1.57499765e+00 (|T^5| = 1.53520252e+00) ==> Suspected discontinuity encountered at r=1.58499765e+00 (|T^5| = 1.34047056e+00) ==> Suspected discontinuity encountered at r=1.59499765e+00 (|T^5| = 1.19277967e+00) ==> Suspected discontinuity encountered at r=1.60499765e+00 (|T^5| = 1.04424802e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--Cd ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.64999820e+00 -3.18962435e-01 32 64 none Cutoff separation: 9.44354999e+00 -1.51118224e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.51118224e-12 yes 1st-Deriv 1.97997350e-04 ** NO ** 2nd-Deriv -1.46703422e-04 ** NO ** 3rd-Deriv 1.24193600e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.32500,9.44355] at 812 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlCd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlCd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlCd.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlCd.dat") ==> Suspected discontinuity encountered at r=1.34499910e+00 (|T^5| = 4.82875314e+00) ==> Suspected discontinuity encountered at r=1.35499910e+00 (|T^5| = 4.17163121e+00) ==> Suspected discontinuity encountered at r=1.36499910e+00 (|T^5| = 3.59552665e+00) ==> Suspected discontinuity encountered at r=1.37499910e+00 (|T^5| = 3.11446470e+00) ==> Suspected discontinuity encountered at r=1.38499910e+00 (|T^5| = 2.69274533e+00) ==> Suspected discontinuity encountered at r=1.39499910e+00 (|T^5| = 2.33384030e+00) ==> Suspected discontinuity encountered at r=1.40499910e+00 (|T^5| = 2.02247247e+00) ==> Suspected discontinuity encountered at r=1.41499910e+00 (|T^5| = 1.75655815e+00) ==> Suspected discontinuity encountered at r=1.42499910e+00 (|T^5| = 1.52839229e+00) ==> Suspected discontinuity encountered at r=1.43499910e+00 (|T^5| = 1.32567568e+00) ==> Suspected discontinuity encountered at r=1.44499910e+00 (|T^5| = 1.15747574e+00) ==> Suspected discontinuity encountered at r=1.45499910e+00 (|T^5| = 1.00635732e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--Ce ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.24999907e+00 -2.63199383e+00 33 67 none Cutoff separation: 1.15817000e+01 -3.45011606e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -3.45011606e-12 yes 1st-Deriv 1.33220622e-03 ** NO ** 2nd-Deriv -8.04850644e-04 ** NO ** 3rd-Deriv 5.55568009e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.62500,11.58170] at 996 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlCe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlCe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlCe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlCe.dat") ==> Suspected discontinuity encountered at r=1.64499954e+00 (|T^5| = 8.34984859e+00) ==> Suspected discontinuity encountered at r=1.65499954e+00 (|T^5| = 7.35581041e+00) ==> Suspected discontinuity encountered at r=1.66499954e+00 (|T^5| = 6.56215822e+00) ==> Suspected discontinuity encountered at r=1.67499954e+00 (|T^5| = 5.79901405e+00) ==> Suspected discontinuity encountered at r=1.68499954e+00 (|T^5| = 5.15801753e+00) ==> Suspected discontinuity encountered at r=1.69499954e+00 (|T^5| = 4.55808065e+00) ==> Suspected discontinuity encountered at r=1.70499954e+00 (|T^5| = 4.14526066e+00) ==> Suspected discontinuity encountered at r=1.71499954e+00 (|T^5| = 3.58673672e+00) ==> Suspected discontinuity encountered at r=1.72499954e+00 (|T^5| = 3.19367429e+00) ==> Suspected discontinuity encountered at r=1.73499954e+00 (|T^5| = 2.91963285e+00) ==> Suspected discontinuity encountered at r=1.74499954e+00 (|T^5| = 2.55868622e+00) ==> Suspected discontinuity encountered at r=1.75499954e+00 (|T^5| = 2.28100577e+00) ==> Suspected discontinuity encountered at r=1.76499954e+00 (|T^5| = 2.04767891e+00) ==> Suspected discontinuity encountered at r=1.77499954e+00 (|T^5| = 1.83244682e+00) ==> Suspected discontinuity encountered at r=1.78499954e+00 (|T^5| = 1.62278898e+00) ==> Suspected discontinuity encountered at r=1.79499954e+00 (|T^5| = 1.47055804e+00) ==> Suspected discontinuity encountered at r=1.80499954e+00 (|T^5| = 1.29241472e+00) ==> Suspected discontinuity encountered at r=1.81499954e+00 (|T^5| = 1.18458502e+00) ==> Suspected discontinuity encountered at r=1.82499954e+00 (|T^5| = 1.04726944e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--Cf ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.88999742e+00 -1.29382236e+00 34 68 none Cutoff separation: 1.02988000e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 7.36454692e-04 ** NO ** 2nd-Deriv -5.00364577e-04 ** NO ** 3rd-Deriv 3.88140793e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.44500,10.29880] at 886 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlCf.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlCf.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlCf.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlCf.dat") ==> Suspected discontinuity encountered at r=1.46499871e+00 (|T^5| = 1.01035684e+01) ==> Suspected discontinuity encountered at r=1.47499871e+00 (|T^5| = 8.79294785e+00) ==> Suspected discontinuity encountered at r=1.48499871e+00 (|T^5| = 7.71290670e+00) ==> Suspected discontinuity encountered at r=1.49499871e+00 (|T^5| = 6.74301356e+00) ==> Suspected discontinuity encountered at r=1.50499871e+00 (|T^5| = 5.88595376e+00) ==> Suspected discontinuity encountered at r=1.51499871e+00 (|T^5| = 5.17371794e+00) ==> Suspected discontinuity encountered at r=1.52499871e+00 (|T^5| = 4.53537670e+00) ==> Suspected discontinuity encountered at r=1.53499871e+00 (|T^5| = 3.97075544e+00) ==> Suspected discontinuity encountered at r=1.54499871e+00 (|T^5| = 3.50305317e+00) ==> Suspected discontinuity encountered at r=1.55499871e+00 (|T^5| = 3.07107580e+00) ==> Suspected discontinuity encountered at r=1.56499871e+00 (|T^5| = 2.69750773e+00) ==> Suspected discontinuity encountered at r=1.57499871e+00 (|T^5| = 2.39380969e+00) ==> Suspected discontinuity encountered at r=1.58499871e+00 (|T^5| = 2.08800338e+00) ==> Suspected discontinuity encountered at r=1.59499871e+00 (|T^5| = 1.85772925e+00) ==> Suspected discontinuity encountered at r=1.60499871e+00 (|T^5| = 1.63288596e+00) ==> Suspected discontinuity encountered at r=1.61499871e+00 (|T^5| = 1.44285394e+00) ==> Suspected discontinuity encountered at r=1.62499871e+00 (|T^5| = 1.27815004e+00) ==> Suspected discontinuity encountered at r=1.63499871e+00 (|T^5| = 1.12915001e+00) ==> Suspected discontinuity encountered at r=1.64499871e+00 (|T^5| = 1.00091752e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--Cl ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.22999535e+00 -3.47623780e+00 31 62 none Cutoff separation: 7.94681500e+00 -6.04344873e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -6.04344873e-12 yes 1st-Deriv 2.56433558e-03 ** NO ** 2nd-Deriv -2.25786466e-03 ** NO ** 3rd-Deriv 2.27142837e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.11500,7.94681] at 684 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlCl.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlCl.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlCl.dat") ==> Suspected discontinuity encountered at r=1.13499768e+00 (|T^5| = 1.17304104e+01) ==> Suspected discontinuity encountered at r=1.14499768e+00 (|T^5| = 9.93521796e+00) ==> Suspected discontinuity encountered at r=1.15499768e+00 (|T^5| = 8.42694408e+00) ==> Suspected discontinuity encountered at r=1.16499768e+00 (|T^5| = 7.15768147e+00) ==> Suspected discontinuity encountered at r=1.17499768e+00 (|T^5| = 6.08808265e+00) ==> Suspected discontinuity encountered at r=1.18499768e+00 (|T^5| = 5.18534883e+00) ==> Suspected discontinuity encountered at r=1.19499768e+00 (|T^5| = 4.42246619e+00) ==> Suspected discontinuity encountered at r=1.20499768e+00 (|T^5| = 3.77672283e+00) ==> Suspected discontinuity encountered at r=1.21499768e+00 (|T^5| = 3.22949957e+00) ==> Suspected discontinuity encountered at r=1.22499768e+00 (|T^5| = 2.76510127e+00) ==> Suspected discontinuity encountered at r=1.23499768e+00 (|T^5| = 2.37042044e+00) ==> Suspected discontinuity encountered at r=1.24499768e+00 (|T^5| = 2.03460165e+00) ==> Suspected discontinuity encountered at r=1.25499768e+00 (|T^5| = 1.74850144e+00) ==> Suspected discontinuity encountered at r=1.26499768e+00 (|T^5| = 1.50439503e+00) ==> Suspected discontinuity encountered at r=1.27499768e+00 (|T^5| = 1.29591702e+00) ==> Suspected discontinuity encountered at r=1.28499768e+00 (|T^5| = 1.11761566e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlCl.dat") ==> Suspected discontinuity encountered at r=1.13499768e+00 (|T^5| = 1.95667862e+02) ==> Suspected discontinuity encountered at r=1.14499768e+00 (|T^5| = 1.64327394e+02) ==> Suspected discontinuity encountered at r=1.15499768e+00 (|T^5| = 1.38138205e+02) ==> Suspected discontinuity encountered at r=1.16499768e+00 (|T^5| = 1.16380179e+02) ==> Suspected discontinuity encountered at r=1.17499768e+00 (|T^5| = 9.80822645e+01) ==> Suspected discontinuity encountered at r=1.18499768e+00 (|T^5| = 8.29173582e+01) ==> Suspected discontinuity encountered at r=1.19499768e+00 (|T^5| = 7.00629462e+01) ==> Suspected discontinuity encountered at r=1.20499768e+00 (|T^5| = 5.93644809e+01) ==> Suspected discontinuity encountered at r=1.21499768e+00 (|T^5| = 5.03644025e+01) ==> Suspected discontinuity encountered at r=1.22499768e+00 (|T^5| = 4.27365065e+01) ==> Suspected discontinuity encountered at r=1.23499768e+00 (|T^5| = 3.63707675e+01) ==> Suspected discontinuity encountered at r=1.24499768e+00 (|T^5| = 3.09566123e+01) ==> Suspected discontinuity encountered at r=1.25499768e+00 (|T^5| = 2.63903737e+01) ==> Suspected discontinuity encountered at r=1.26499768e+00 (|T^5| = 2.25333872e+01) ==> Suspected discontinuity encountered at r=1.27499768e+00 (|T^5| = 1.92605769e+01) ==> Suspected discontinuity encountered at r=1.28499768e+00 (|T^5| = 1.64698209e+01) ==> Suspected discontinuity encountered at r=1.29499768e+00 (|T^5| = 1.41340909e+01) ==> Suspected discontinuity encountered at r=1.30499768e+00 (|T^5| = 1.20961042e+01) ==> Suspected discontinuity encountered at r=1.31499768e+00 (|T^5| = 1.04103288e+01) ==> Suspected discontinuity encountered at r=1.32499768e+00 (|T^5| = 8.93776835e+00) ==> Suspected discontinuity encountered at r=1.33499768e+00 (|T^5| = 7.70103772e+00) ==> Suspected discontinuity encountered at r=1.34499768e+00 (|T^5| = 6.62948400e+00) ==> Suspected discontinuity encountered at r=1.35499768e+00 (|T^5| = 5.72113421e+00) ==> Suspected discontinuity encountered at r=1.36499768e+00 (|T^5| = 4.94386881e+00) ==> Suspected discontinuity encountered at r=1.37499768e+00 (|T^5| = 4.27019126e+00) ==> Suspected discontinuity encountered at r=1.38499768e+00 (|T^5| = 3.69797827e+00) ==> Suspected discontinuity encountered at r=1.39499768e+00 (|T^5| = 3.19690570e+00) ==> Suspected discontinuity encountered at r=1.40499768e+00 (|T^5| = 2.78499677e+00) ==> Suspected discontinuity encountered at r=1.41499768e+00 (|T^5| = 2.40512991e+00) ==> Suspected discontinuity encountered at r=1.42499768e+00 (|T^5| = 2.09615947e+00) ==> Suspected discontinuity encountered at r=1.43499768e+00 (|T^5| = 1.82320767e+00) ==> Suspected discontinuity encountered at r=1.44499768e+00 (|T^5| = 1.58390344e+00) ==> Suspected discontinuity encountered at r=1.45499768e+00 (|T^5| = 1.38296232e+00) ==> Suspected discontinuity encountered at r=1.46499768e+00 (|T^5| = 1.20611825e+00) ==> Suspected discontinuity encountered at r=1.47499768e+00 (|T^5| = 1.05263685e+00) ==> Suspected discontinuity encountered at r=7.91499768e+00 (|T^5| = 5.31912192e+01) ----------------------------------------------------------------------------------------------------- DIMER Al--Cm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.89999856e+00 -2.25682014e+00 34 68 none Cutoff separation: 1.03344500e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.28016253e-03 ** NO ** 2nd-Deriv -8.66741704e-04 ** NO ** 3rd-Deriv 6.70096324e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.45000,10.33445] at 889 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlCm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlCm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlCm.dat") ==> Suspected discontinuity encountered at r=1.46999928e+00 (|T^5| = 1.33009841e+00) ==> Suspected discontinuity encountered at r=1.47999928e+00 (|T^5| = 1.16981209e+00) ==> Suspected discontinuity encountered at r=1.48999928e+00 (|T^5| = 1.02963440e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlCm.dat") ==> Suspected discontinuity encountered at r=1.46999928e+00 (|T^5| = 1.71360010e+01) ==> Suspected discontinuity encountered at r=1.47999928e+00 (|T^5| = 1.49882745e+01) ==> Suspected discontinuity encountered at r=1.48999928e+00 (|T^5| = 1.30980319e+01) ==> Suspected discontinuity encountered at r=1.49999928e+00 (|T^5| = 1.14489899e+01) ==> Suspected discontinuity encountered at r=1.50999928e+00 (|T^5| = 1.00348942e+01) ==> Suspected discontinuity encountered at r=1.51999928e+00 (|T^5| = 8.82150834e+00) ==> Suspected discontinuity encountered at r=1.52999928e+00 (|T^5| = 7.68781335e+00) ==> Suspected discontinuity encountered at r=1.53999928e+00 (|T^5| = 6.80567177e+00) ==> Suspected discontinuity encountered at r=1.54999928e+00 (|T^5| = 5.94257745e+00) ==> Suspected discontinuity encountered at r=1.55999928e+00 (|T^5| = 5.24730028e+00) ==> Suspected discontinuity encountered at r=1.56999928e+00 (|T^5| = 4.61486867e+00) ==> Suspected discontinuity encountered at r=1.57999928e+00 (|T^5| = 4.06055745e+00) ==> Suspected discontinuity encountered at r=1.58999928e+00 (|T^5| = 3.58358250e+00) ==> Suspected discontinuity encountered at r=1.59999928e+00 (|T^5| = 3.16983245e+00) ==> Suspected discontinuity encountered at r=1.60999928e+00 (|T^5| = 2.78326089e+00) ==> Suspected discontinuity encountered at r=1.61999928e+00 (|T^5| = 2.47611422e+00) ==> Suspected discontinuity encountered at r=1.62999928e+00 (|T^5| = 2.17906827e+00) ==> Suspected discontinuity encountered at r=1.63999928e+00 (|T^5| = 1.93327646e+00) ==> Suspected discontinuity encountered at r=1.64999928e+00 (|T^5| = 1.71327651e+00) ==> Suspected discontinuity encountered at r=1.65999928e+00 (|T^5| = 1.51271935e+00) ==> Suspected discontinuity encountered at r=1.66999928e+00 (|T^5| = 1.35428705e+00) ==> Suspected discontinuity encountered at r=1.67999928e+00 (|T^5| = 1.18337978e+00) ==> Suspected discontinuity encountered at r=1.68999928e+00 (|T^5| = 1.06914775e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--Cn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.42999564e+00 -3.31915610e-01 33 66 none Cutoff separation: 8.65953500e+00 -1.04878356e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.04878356e-12 yes 1st-Deriv 2.24694269e-04 ** NO ** 2nd-Deriv -1.81557241e-04 ** NO ** 3rd-Deriv 1.67615145e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.21500,8.65953] at 745 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlCn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlCn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlCn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlCn.dat") ==> Suspected discontinuity encountered at r=1.23499782e+00 (|T^5| = 9.73894114e+00) ==> Suspected discontinuity encountered at r=1.24499782e+00 (|T^5| = 8.28598243e+00) ==> Suspected discontinuity encountered at r=1.25499782e+00 (|T^5| = 7.06849741e+00) ==> Suspected discontinuity encountered at r=1.26499782e+00 (|T^5| = 6.03360244e+00) ==> Suspected discontinuity encountered at r=1.27499782e+00 (|T^5| = 5.15388542e+00) ==> Suspected discontinuity encountered at r=1.28499782e+00 (|T^5| = 4.41530782e+00) ==> Suspected discontinuity encountered at r=1.29499782e+00 (|T^5| = 3.77869148e+00) ==> Suspected discontinuity encountered at r=1.30499782e+00 (|T^5| = 3.24431252e+00) ==> Suspected discontinuity encountered at r=1.31499782e+00 (|T^5| = 2.78567505e+00) ==> Suspected discontinuity encountered at r=1.32499782e+00 (|T^5| = 2.39298367e+00) ==> Suspected discontinuity encountered at r=1.33499782e+00 (|T^5| = 2.06233873e+00) ==> Suspected discontinuity encountered at r=1.34499782e+00 (|T^5| = 1.77710393e+00) ==> Suspected discontinuity encountered at r=1.35499782e+00 (|T^5| = 1.53096112e+00) ==> Suspected discontinuity encountered at r=1.36499782e+00 (|T^5| = 1.32382907e+00) ==> Suspected discontinuity encountered at r=1.37499782e+00 (|T^5| = 1.14452154e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--Co ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.46999457e+00 -1.85577062e+00 32 64 none Cutoff separation: 8.80208001e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.23593657e-03 ** NO ** 2nd-Deriv -9.82510076e-04 ** NO ** 3rd-Deriv 8.91807923e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.23500,8.80208] at 757 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlCo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlCo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlCo.dat") ==> Suspected discontinuity encountered at r=1.25499729e+00 (|T^5| = 3.18501952e+00) ==> Suspected discontinuity encountered at r=1.26499729e+00 (|T^5| = 2.74044669e+00) ==> Suspected discontinuity encountered at r=1.27499729e+00 (|T^5| = 2.36076297e+00) ==> Suspected discontinuity encountered at r=1.28499729e+00 (|T^5| = 2.03604168e+00) ==> Suspected discontinuity encountered at r=1.29499729e+00 (|T^5| = 1.75795321e+00) ==> Suspected discontinuity encountered at r=1.30499729e+00 (|T^5| = 1.51962634e+00) ==> Suspected discontinuity encountered at r=1.31499729e+00 (|T^5| = 1.31497851e+00) ==> Suspected discontinuity encountered at r=1.32499729e+00 (|T^5| = 1.13919956e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlCo.dat") ==> Suspected discontinuity encountered at r=1.25499729e+00 (|T^5| = 4.81005652e+01) ==> Suspected discontinuity encountered at r=1.26499729e+00 (|T^5| = 4.10215797e+01) ==> Suspected discontinuity encountered at r=1.27499729e+00 (|T^5| = 3.50667689e+01) ==> Suspected discontinuity encountered at r=1.28499729e+00 (|T^5| = 3.00192117e+01) ==> Suspected discontinuity encountered at r=1.29499729e+00 (|T^5| = 2.57139611e+01) ==> Suspected discontinuity encountered at r=1.30499729e+00 (|T^5| = 2.20620374e+01) ==> Suspected discontinuity encountered at r=1.31499729e+00 (|T^5| = 1.89338637e+01) ==> Suspected discontinuity encountered at r=1.32499729e+00 (|T^5| = 1.63062619e+01) ==> Suspected discontinuity encountered at r=1.33499729e+00 (|T^5| = 1.40014828e+01) ==> Suspected discontinuity encountered at r=1.34499729e+00 (|T^5| = 1.20981558e+01) ==> Suspected discontinuity encountered at r=1.35499729e+00 (|T^5| = 1.04102861e+01) ==> Suspected discontinuity encountered at r=1.36499729e+00 (|T^5| = 9.01318603e+00) ==> Suspected discontinuity encountered at r=1.37499729e+00 (|T^5| = 7.76817384e+00) ==> Suspected discontinuity encountered at r=1.38499729e+00 (|T^5| = 6.74848487e+00) ==> Suspected discontinuity encountered at r=1.39499729e+00 (|T^5| = 5.82538878e+00) ==> Suspected discontinuity encountered at r=1.40499729e+00 (|T^5| = 5.06400940e+00) ==> Suspected discontinuity encountered at r=1.41499729e+00 (|T^5| = 4.39052498e+00) ==> Suspected discontinuity encountered at r=1.42499729e+00 (|T^5| = 3.81879944e+00) ==> Suspected discontinuity encountered at r=1.43499729e+00 (|T^5| = 3.31629805e+00) ==> Suspected discontinuity encountered at r=1.44499729e+00 (|T^5| = 2.89664878e+00) ==> Suspected discontinuity encountered at r=1.45499729e+00 (|T^5| = 2.51201664e+00) ==> Suspected discontinuity encountered at r=1.46499729e+00 (|T^5| = 2.20126868e+00) ==> Suspected discontinuity encountered at r=1.47499729e+00 (|T^5| = 1.91811613e+00) ==> Suspected discontinuity encountered at r=1.48499729e+00 (|T^5| = 1.67465925e+00) ==> Suspected discontinuity encountered at r=1.49499729e+00 (|T^5| = 1.46847638e+00) ==> Suspected discontinuity encountered at r=1.50499729e+00 (|T^5| = 1.28194330e+00) ==> Suspected discontinuity encountered at r=1.51499729e+00 (|T^5| = 1.12700908e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--Cr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.59999813e+00 -2.03525488e+00 32 64 none Cutoff separation: 9.26534501e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.28771244e-03 ** NO ** 2nd-Deriv -9.72489001e-04 ** NO ** 3rd-Deriv 8.38523086e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.30000,9.26535] at 797 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlCr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlCr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlCr.dat") ==> Suspected discontinuity encountered at r=1.31999906e+00 (|T^5| = 2.48456854e+00) ==> Suspected discontinuity encountered at r=1.32999906e+00 (|T^5| = 2.15353945e+00) ==> Suspected discontinuity encountered at r=1.33999906e+00 (|T^5| = 1.86866600e+00) ==> Suspected discontinuity encountered at r=1.34999906e+00 (|T^5| = 1.62317777e+00) ==> Suspected discontinuity encountered at r=1.35999906e+00 (|T^5| = 1.41133902e+00) ==> Suspected discontinuity encountered at r=1.36999906e+00 (|T^5| = 1.22848345e+00) ==> Suspected discontinuity encountered at r=1.37999906e+00 (|T^5| = 1.07033065e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlCr.dat") ==> Suspected discontinuity encountered at r=1.31999906e+00 (|T^5| = 3.56336025e+01) ==> Suspected discontinuity encountered at r=1.32999906e+00 (|T^5| = 3.06973336e+01) ==> Suspected discontinuity encountered at r=1.33999906e+00 (|T^5| = 2.64112019e+01) ==> Suspected discontinuity encountered at r=1.34999906e+00 (|T^5| = 2.27762716e+01) ==> Suspected discontinuity encountered at r=1.35999906e+00 (|T^5| = 1.96530130e+01) ==> Suspected discontinuity encountered at r=1.36999906e+00 (|T^5| = 1.70047587e+01) ==> Suspected discontinuity encountered at r=1.37999906e+00 (|T^5| = 1.46851975e+01) ==> Suspected discontinuity encountered at r=1.38999906e+00 (|T^5| = 1.27250779e+01) ==> Suspected discontinuity encountered at r=1.39999906e+00 (|T^5| = 1.10319138e+01) ==> Suspected discontinuity encountered at r=1.40999906e+00 (|T^5| = 9.57372376e+00) ==> Suspected discontinuity encountered at r=1.41999906e+00 (|T^5| = 8.30027482e+00) ==> Suspected discontinuity encountered at r=1.42999906e+00 (|T^5| = 7.24117756e+00) ==> Suspected discontinuity encountered at r=1.43999906e+00 (|T^5| = 6.27696969e+00) ==> Suspected discontinuity encountered at r=1.44999906e+00 (|T^5| = 5.48367486e+00) ==> Suspected discontinuity encountered at r=1.45999906e+00 (|T^5| = 4.77477664e+00) ==> Suspected discontinuity encountered at r=1.46999906e+00 (|T^5| = 4.16605176e+00) ==> Suspected discontinuity encountered at r=1.47999906e+00 (|T^5| = 3.64682590e+00) ==> Suspected discontinuity encountered at r=1.48999906e+00 (|T^5| = 3.17492676e+00) ==> Suspected discontinuity encountered at r=1.49999906e+00 (|T^5| = 2.79313609e+00) ==> Suspected discontinuity encountered at r=1.50999906e+00 (|T^5| = 2.43546502e+00) ==> Suspected discontinuity encountered at r=1.51999906e+00 (|T^5| = 2.13837513e+00) ==> Suspected discontinuity encountered at r=1.52999906e+00 (|T^5| = 1.88113703e+00) ==> Suspected discontinuity encountered at r=1.53999906e+00 (|T^5| = 1.64211758e+00) ==> Suspected discontinuity encountered at r=1.54999906e+00 (|T^5| = 1.45130262e+00) ==> Suspected discontinuity encountered at r=1.55999906e+00 (|T^5| = 1.27453198e+00) ==> Suspected discontinuity encountered at r=1.56999906e+00 (|T^5| = 1.11758519e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--Cs ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.64999964e+00 -1.05972471e+00 34 68 none Cutoff separation: 1.30071000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 4.77617076e-04 ** NO ** 2nd-Deriv -2.56936677e-04 ** NO ** 3rd-Deriv 1.57863630e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.82500,13.00710] at 1119 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlCs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlCs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlCs.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlCs.dat") ==> Suspected discontinuity encountered at r=1.84499982e+00 (|T^5| = 1.36596906e+00) ==> Suspected discontinuity encountered at r=1.85499982e+00 (|T^5| = 1.22310136e+00) ==> Suspected discontinuity encountered at r=1.86499982e+00 (|T^5| = 1.10750655e+00) ==> Suspected discontinuity encountered at r=1.29749998e+01 (|T^5| = 6.55112027e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--Cu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.52999579e+00 -2.34757194e+00 32 64 none Cutoff separation: 9.01589500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.52640206e-03 ** NO ** 2nd-Deriv -1.18470322e-03 ** NO ** 3rd-Deriv 1.04999391e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.26500,9.01590] at 776 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlCu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlCu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlCu.dat") ==> Suspected discontinuity encountered at r=1.28499789e+00 (|T^5| = 3.43572659e+00) ==> Suspected discontinuity encountered at r=1.29499789e+00 (|T^5| = 2.96655283e+00) ==> Suspected discontinuity encountered at r=1.30499789e+00 (|T^5| = 2.56429939e+00) ==> Suspected discontinuity encountered at r=1.31499789e+00 (|T^5| = 2.21906915e+00) ==> Suspected discontinuity encountered at r=1.32499789e+00 (|T^5| = 1.92239046e+00) ==> Suspected discontinuity encountered at r=1.33499789e+00 (|T^5| = 1.66718989e+00) ==> Suspected discontinuity encountered at r=1.34499789e+00 (|T^5| = 1.44736714e+00) ==> Suspected discontinuity encountered at r=1.35499789e+00 (|T^5| = 1.25787983e+00) ==> Suspected discontinuity encountered at r=1.36499789e+00 (|T^5| = 1.09428599e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlCu.dat") ==> Suspected discontinuity encountered at r=1.28499789e+00 (|T^5| = 5.06327665e+01) ==> Suspected discontinuity encountered at r=1.29499789e+00 (|T^5| = 4.34313048e+01) ==> Suspected discontinuity encountered at r=1.30499789e+00 (|T^5| = 3.71802357e+01) ==> Suspected discontinuity encountered at r=1.31499789e+00 (|T^5| = 3.19919554e+01) ==> Suspected discontinuity encountered at r=1.32499789e+00 (|T^5| = 2.74815356e+01) ==> Suspected discontinuity encountered at r=1.33499789e+00 (|T^5| = 2.36480557e+01) ==> Suspected discontinuity encountered at r=1.34499789e+00 (|T^5| = 2.04071898e+01) ==> Suspected discontinuity encountered at r=1.35499789e+00 (|T^5| = 1.75695662e+01) ==> Suspected discontinuity encountered at r=1.36499789e+00 (|T^5| = 1.52018999e+01) ==> Suspected discontinuity encountered at r=1.37499789e+00 (|T^5| = 1.31234005e+01) ==> Suspected discontinuity encountered at r=1.38499789e+00 (|T^5| = 1.13705110e+01) ==> Suspected discontinuity encountered at r=1.39499789e+00 (|T^5| = 9.84217569e+00) ==> Suspected discontinuity encountered at r=1.40499789e+00 (|T^5| = 8.54010612e+00) ==> Suspected discontinuity encountered at r=1.41499789e+00 (|T^5| = 7.41385772e+00) ==> Suspected discontinuity encountered at r=1.42499789e+00 (|T^5| = 6.43937797e+00) ==> Suspected discontinuity encountered at r=1.43499789e+00 (|T^5| = 5.60240511e+00) ==> Suspected discontinuity encountered at r=1.44499789e+00 (|T^5| = 4.87605905e+00) ==> Suspected discontinuity encountered at r=1.45499789e+00 (|T^5| = 4.25577860e+00) ==> Suspected discontinuity encountered at r=1.46499789e+00 (|T^5| = 3.70306794e+00) ==> Suspected discontinuity encountered at r=1.47499789e+00 (|T^5| = 3.23804062e+00) ==> Suspected discontinuity encountered at r=1.48499789e+00 (|T^5| = 2.83482265e+00) ==> Suspected discontinuity encountered at r=1.49499789e+00 (|T^5| = 2.46620953e+00) ==> Suspected discontinuity encountered at r=1.50499789e+00 (|T^5| = 2.17125797e+00) ==> Suspected discontinuity encountered at r=1.51499789e+00 (|T^5| = 1.90062491e+00) ==> Suspected discontinuity encountered at r=1.52499789e+00 (|T^5| = 1.65806662e+00) ==> Suspected discontinuity encountered at r=1.53499789e+00 (|T^5| = 1.46785940e+00) ==> Suspected discontinuity encountered at r=1.54499789e+00 (|T^5| = 1.28002181e+00) ==> Suspected discontinuity encountered at r=1.55499789e+00 (|T^5| = 1.12872154e+00) ==> Suspected discontinuity encountered at r=8.98499789e+00 (|T^5| = 1.34106468e+01) ----------------------------------------------------------------------------------------------------- DIMER Al--Db ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.69999827e+00 -3.11636928e+00 32 64 none Cutoff separation: 9.62170000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.89871809e-03 ** NO ** 2nd-Deriv -1.38078487e-03 ** NO ** 3rd-Deriv 1.14715249e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.35000,9.62170] at 828 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlDb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlDb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlDb.dat") ==> Suspected discontinuity encountered at r=1.36999914e+00 (|T^5| = 2.95921776e+00) ==> Suspected discontinuity encountered at r=1.37999914e+00 (|T^5| = 2.57829652e+00) ==> Suspected discontinuity encountered at r=1.38999914e+00 (|T^5| = 2.24869170e+00) ==> Suspected discontinuity encountered at r=1.39999914e+00 (|T^5| = 1.96309975e+00) ==> Suspected discontinuity encountered at r=1.40999914e+00 (|T^5| = 1.71545404e+00) ==> Suspected discontinuity encountered at r=1.41999914e+00 (|T^5| = 1.50048102e+00) ==> Suspected discontinuity encountered at r=1.42999914e+00 (|T^5| = 1.31361655e+00) ==> Suspected discontinuity encountered at r=1.43999914e+00 (|T^5| = 1.15117079e+00) ==> Suspected discontinuity encountered at r=1.44999914e+00 (|T^5| = 1.00966266e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlDb.dat") ==> Suspected discontinuity encountered at r=1.36999914e+00 (|T^5| = 4.09581720e+01) ==> Suspected discontinuity encountered at r=1.37999914e+00 (|T^5| = 3.54135378e+01) ==> Suspected discontinuity encountered at r=1.38999914e+00 (|T^5| = 3.06077571e+01) ==> Suspected discontinuity encountered at r=1.39999914e+00 (|T^5| = 2.65985752e+01) ==> Suspected discontinuity encountered at r=1.40999914e+00 (|T^5| = 2.30360222e+01) ==> Suspected discontinuity encountered at r=1.41999914e+00 (|T^5| = 2.00375642e+01) ==> Suspected discontinuity encountered at r=1.42999914e+00 (|T^5| = 1.73872583e+01) ==> Suspected discontinuity encountered at r=1.43999914e+00 (|T^5| = 1.51597114e+01) ==> Suspected discontinuity encountered at r=1.44999914e+00 (|T^5| = 1.32024623e+01) ==> Suspected discontinuity encountered at r=1.45999914e+00 (|T^5| = 1.14801895e+01) ==> Suspected discontinuity encountered at r=1.46999914e+00 (|T^5| = 1.00723504e+01) ==> Suspected discontinuity encountered at r=1.47999914e+00 (|T^5| = 8.74240264e+00) ==> Suspected discontinuity encountered at r=1.48999914e+00 (|T^5| = 7.68548188e+00) ==> Suspected discontinuity encountered at r=1.49999914e+00 (|T^5| = 6.70552965e+00) ==> Suspected discontinuity encountered at r=1.50999914e+00 (|T^5| = 5.87743511e+00) ==> Suspected discontinuity encountered at r=1.51999914e+00 (|T^5| = 5.14835628e+00) ==> Suspected discontinuity encountered at r=1.52999914e+00 (|T^5| = 4.52822964e+00) ==> Suspected discontinuity encountered at r=1.53999914e+00 (|T^5| = 3.96281387e+00) ==> Suspected discontinuity encountered at r=1.54999914e+00 (|T^5| = 3.49295939e+00) ==> Suspected discontinuity encountered at r=1.55999914e+00 (|T^5| = 3.06525407e+00) ==> Suspected discontinuity encountered at r=1.56999914e+00 (|T^5| = 2.70324619e+00) ==> Suspected discontinuity encountered at r=1.57999914e+00 (|T^5| = 2.38085015e+00) ==> Suspected discontinuity encountered at r=1.58999914e+00 (|T^5| = 2.09788205e+00) ==> Suspected discontinuity encountered at r=1.59999914e+00 (|T^5| = 1.84919903e+00) ==> Suspected discontinuity encountered at r=1.60999914e+00 (|T^5| = 1.63824394e+00) ==> Suspected discontinuity encountered at r=1.61999914e+00 (|T^5| = 1.44389940e+00) ==> Suspected discontinuity encountered at r=1.62999914e+00 (|T^5| = 1.27736710e+00) ==> Suspected discontinuity encountered at r=1.63999914e+00 (|T^5| = 1.13303637e+00) ==> Suspected discontinuity encountered at r=1.64999914e+00 (|T^5| = 1.00172648e+00) ==> Suspected discontinuity encountered at r=9.58999914e+00 (|T^5| = 2.93899562e+01) ----------------------------------------------------------------------------------------------------- DIMER Al--Ds ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.48999685e+00 -2.75997112e+00 32 64 none Cutoff separation: 8.87335000e+00 -4.33091367e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -4.33091367e-12 yes 1st-Deriv 1.82338086e-03 ** NO ** 2nd-Deriv -1.43782467e-03 ** NO ** 3rd-Deriv 1.29542585e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.24500,8.87335] at 763 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlDs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlDs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlDs.dat") ==> Suspected discontinuity encountered at r=1.26499843e+00 (|T^5| = 4.49003073e+00) ==> Suspected discontinuity encountered at r=1.27499843e+00 (|T^5| = 3.86792484e+00) ==> Suspected discontinuity encountered at r=1.28499843e+00 (|T^5| = 3.33589105e+00) ==> Suspected discontinuity encountered at r=1.29499843e+00 (|T^5| = 2.88032606e+00) ==> Suspected discontinuity encountered at r=1.30499843e+00 (|T^5| = 2.48975690e+00) ==> Suspected discontinuity encountered at r=1.31499843e+00 (|T^5| = 2.15455717e+00) ==> Suspected discontinuity encountered at r=1.32499843e+00 (|T^5| = 1.86648761e+00) ==> Suspected discontinuity encountered at r=1.33499843e+00 (|T^5| = 1.61870806e+00) ==> Suspected discontinuity encountered at r=1.34499843e+00 (|T^5| = 1.40527891e+00) ==> Suspected discontinuity encountered at r=1.35499843e+00 (|T^5| = 1.22126266e+00) ==> Suspected discontinuity encountered at r=1.36499843e+00 (|T^5| = 1.06246034e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlDs.dat") ==> Suspected discontinuity encountered at r=1.26499843e+00 (|T^5| = 6.72764529e+01) ==> Suspected discontinuity encountered at r=1.27499843e+00 (|T^5| = 5.74030453e+01) ==> Suspected discontinuity encountered at r=1.28499843e+00 (|T^5| = 4.92249204e+01) ==> Suspected discontinuity encountered at r=1.29499843e+00 (|T^5| = 4.20970573e+01) ==> Suspected discontinuity encountered at r=1.30499843e+00 (|T^5| = 3.61586316e+01) ==> Suspected discontinuity encountered at r=1.31499843e+00 (|T^5| = 3.10405035e+01) ==> Suspected discontinuity encountered at r=1.32499843e+00 (|T^5| = 2.66771882e+01) ==> Suspected discontinuity encountered at r=1.33499843e+00 (|T^5| = 2.29804347e+01) ==> Suspected discontinuity encountered at r=1.34499843e+00 (|T^5| = 1.97842969e+01) ==> Suspected discontinuity encountered at r=1.35499843e+00 (|T^5| = 1.70953760e+01) ==> Suspected discontinuity encountered at r=1.36499843e+00 (|T^5| = 1.47296897e+01) ==> Suspected discontinuity encountered at r=1.37499843e+00 (|T^5| = 1.27582366e+01) ==> Suspected discontinuity encountered at r=1.38499843e+00 (|T^5| = 1.10383323e+01) ==> Suspected discontinuity encountered at r=1.39499843e+00 (|T^5| = 9.55084854e+00) ==> Suspected discontinuity encountered at r=1.40499843e+00 (|T^5| = 8.29809369e+00) ==> Suspected discontinuity encountered at r=1.41499843e+00 (|T^5| = 7.19008880e+00) ==> Suspected discontinuity encountered at r=1.42499843e+00 (|T^5| = 6.25854461e+00) ==> Suspected discontinuity encountered at r=1.43499843e+00 (|T^5| = 5.43948335e+00) ==> Suspected discontinuity encountered at r=1.44499843e+00 (|T^5| = 4.73170230e+00) ==> Suspected discontinuity encountered at r=1.45499843e+00 (|T^5| = 4.13107395e+00) ==> Suspected discontinuity encountered at r=1.46499843e+00 (|T^5| = 3.60040238e+00) ==> Suspected discontinuity encountered at r=1.47499843e+00 (|T^5| = 3.13729020e+00) ==> Suspected discontinuity encountered at r=1.48499843e+00 (|T^5| = 2.75534167e+00) ==> Suspected discontinuity encountered at r=1.49499843e+00 (|T^5| = 2.39702297e+00) ==> Suspected discontinuity encountered at r=1.50499843e+00 (|T^5| = 2.10461278e+00) ==> Suspected discontinuity encountered at r=1.51499843e+00 (|T^5| = 1.84256083e+00) ==> Suspected discontinuity encountered at r=1.52499843e+00 (|T^5| = 1.61900643e+00) ==> Suspected discontinuity encountered at r=1.53499843e+00 (|T^5| = 1.41454383e+00) ==> Suspected discontinuity encountered at r=1.54499843e+00 (|T^5| = 1.24988561e+00) ==> Suspected discontinuity encountered at r=1.55499843e+00 (|T^5| = 1.09323777e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--Dy ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.12999665e+00 -1.36380851e+00 33 66 none Cutoff separation: 1.11540500e+01 -7.65775681e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -7.65775681e-13 yes 1st-Deriv 7.16773393e-04 ** NO ** 2nd-Deriv -4.49640517e-04 ** NO ** 3rd-Deriv 3.22275357e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.56500,11.15405] at 959 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlDy.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlDy.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlDy.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlDy.dat") ==> Suspected discontinuity encountered at r=1.58499832e+00 (|T^5| = 5.78334602e+00) ==> Suspected discontinuity encountered at r=1.59499832e+00 (|T^5| = 5.08309829e+00) ==> Suspected discontinuity encountered at r=1.60499832e+00 (|T^5| = 4.48017549e+00) ==> Suspected discontinuity encountered at r=1.61499832e+00 (|T^5| = 3.97621982e+00) ==> Suspected discontinuity encountered at r=1.62499832e+00 (|T^5| = 3.50690079e+00) ==> Suspected discontinuity encountered at r=1.63499832e+00 (|T^5| = 3.09148771e+00) ==> Suspected discontinuity encountered at r=1.64499832e+00 (|T^5| = 2.76089337e+00) ==> Suspected discontinuity encountered at r=1.65499832e+00 (|T^5| = 2.42255637e+00) ==> Suspected discontinuity encountered at r=1.66499832e+00 (|T^5| = 2.16857550e+00) ==> Suspected discontinuity encountered at r=1.67499832e+00 (|T^5| = 1.91297903e+00) ==> Suspected discontinuity encountered at r=1.68499832e+00 (|T^5| = 1.69436918e+00) ==> Suspected discontinuity encountered at r=1.69499832e+00 (|T^5| = 1.51433091e+00) ==> Suspected discontinuity encountered at r=1.70499832e+00 (|T^5| = 1.35783465e+00) ==> Suspected discontinuity encountered at r=1.71499832e+00 (|T^5| = 1.18563070e+00) ==> Suspected discontinuity encountered at r=1.72499832e+00 (|T^5| = 1.06194661e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--Er ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.09999884e+00 -1.41112340e+00 34 68 none Cutoff separation: 1.10471500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 7.48817101e-04 ** NO ** 2nd-Deriv -4.74289544e-04 ** NO ** 3rd-Deriv 3.43179417e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.55000,11.04715] at 950 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlEr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlEr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlEr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlEr.dat") ==> Suspected discontinuity encountered at r=1.56999942e+00 (|T^5| = 6.43793583e+00) ==> Suspected discontinuity encountered at r=1.57999942e+00 (|T^5| = 5.64206089e+00) ==> Suspected discontinuity encountered at r=1.58999942e+00 (|T^5| = 5.01324214e+00) ==> Suspected discontinuity encountered at r=1.59999942e+00 (|T^5| = 4.37558323e+00) ==> Suspected discontinuity encountered at r=1.60999942e+00 (|T^5| = 3.91391086e+00) ==> Suspected discontinuity encountered at r=1.61999942e+00 (|T^5| = 3.42328249e+00) ==> Suspected discontinuity encountered at r=1.62999942e+00 (|T^5| = 3.04516366e+00) ==> Suspected discontinuity encountered at r=1.63999942e+00 (|T^5| = 2.68819457e+00) ==> Suspected discontinuity encountered at r=1.64999942e+00 (|T^5| = 2.38760863e+00) ==> Suspected discontinuity encountered at r=1.65999942e+00 (|T^5| = 2.10714085e+00) ==> Suspected discontinuity encountered at r=1.66999942e+00 (|T^5| = 1.87916580e+00) ==> Suspected discontinuity encountered at r=1.67999942e+00 (|T^5| = 1.65895885e+00) ==> Suspected discontinuity encountered at r=1.68999942e+00 (|T^5| = 1.48310971e+00) ==> Suspected discontinuity encountered at r=1.69999942e+00 (|T^5| = 1.30384372e+00) ==> Suspected discontinuity encountered at r=1.70999942e+00 (|T^5| = 1.19358697e+00) ==> Suspected discontinuity encountered at r=1.71999942e+00 (|T^5| = 1.01440873e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--Es ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.85999963e+00 -1.29382236e+00 34 68 none Cutoff separation: 1.01919000e+01 -1.40385208e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.40385208e-12 yes 1st-Deriv 7.44179647e-04 ** NO ** 2nd-Deriv -5.10903391e-04 ** NO ** 3rd-Deriv 4.00753996e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.43000,10.19190] at 877 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlEs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlEs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlEs.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlEs.dat") ==> Suspected discontinuity encountered at r=1.44999981e+00 (|T^5| = 1.09265120e+01) ==> Suspected discontinuity encountered at r=1.45999981e+00 (|T^5| = 9.52853768e+00) ==> Suspected discontinuity encountered at r=1.46999981e+00 (|T^5| = 8.33326001e+00) ==> Suspected discontinuity encountered at r=1.47999981e+00 (|T^5| = 7.25336458e+00) ==> Suspected discontinuity encountered at r=1.48999981e+00 (|T^5| = 6.36129112e+00) ==> Suspected discontinuity encountered at r=1.49999981e+00 (|T^5| = 5.56287886e+00) ==> Suspected discontinuity encountered at r=1.50999981e+00 (|T^5| = 4.86649841e+00) ==> Suspected discontinuity encountered at r=1.51999981e+00 (|T^5| = 4.26930250e+00) ==> Suspected discontinuity encountered at r=1.52999981e+00 (|T^5| = 3.74776599e+00) ==> Suspected discontinuity encountered at r=1.53999981e+00 (|T^5| = 3.29255489e+00) ==> Suspected discontinuity encountered at r=1.54999981e+00 (|T^5| = 2.88258537e+00) ==> Suspected discontinuity encountered at r=1.55999981e+00 (|T^5| = 2.55400215e+00) ==> Suspected discontinuity encountered at r=1.56999981e+00 (|T^5| = 2.23002982e+00) ==> Suspected discontinuity encountered at r=1.57999981e+00 (|T^5| = 1.97652196e+00) ==> Suspected discontinuity encountered at r=1.58999981e+00 (|T^5| = 1.73881280e+00) ==> Suspected discontinuity encountered at r=1.59999981e+00 (|T^5| = 1.53311681e+00) ==> Suspected discontinuity encountered at r=1.60999981e+00 (|T^5| = 1.35597147e+00) ==> Suspected discontinuity encountered at r=1.61999981e+00 (|T^5| = 1.19994350e+00) ==> Suspected discontinuity encountered at r=1.62999981e+00 (|T^5| = 1.05627139e+00) ==> Suspected discontinuity encountered at r=1.01599998e+01 (|T^5| = 1.20542284e+01) ----------------------------------------------------------------------------------------------------- DIMER Al--Eu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.18999785e+00 -1.07647600e+00 33 66 none Cutoff separation: 1.13678500e+01 -1.42607215e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.42607215e-12 yes 1st-Deriv 5.55126188e-04 ** NO ** 2nd-Deriv -3.41687844e-04 ** NO ** 3rd-Deriv 2.40295387e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.59500,11.36785] at 978 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlEu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlEu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlEu.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlEu.dat") ==> Suspected discontinuity encountered at r=1.61499893e+00 (|T^5| = 3.93581695e+00) ==> Suspected discontinuity encountered at r=1.62499893e+00 (|T^5| = 3.47564107e+00) ==> Suspected discontinuity encountered at r=1.63499893e+00 (|T^5| = 3.07403177e+00) ==> Suspected discontinuity encountered at r=1.64499893e+00 (|T^5| = 2.72575249e+00) ==> Suspected discontinuity encountered at r=1.65499893e+00 (|T^5| = 2.41228449e+00) ==> Suspected discontinuity encountered at r=1.66499893e+00 (|T^5| = 2.14127558e+00) ==> Suspected discontinuity encountered at r=1.67499893e+00 (|T^5| = 1.89966214e+00) ==> Suspected discontinuity encountered at r=1.68499893e+00 (|T^5| = 1.68264129e+00) ==> Suspected discontinuity encountered at r=1.69499893e+00 (|T^5| = 1.49622097e+00) ==> Suspected discontinuity encountered at r=1.70499893e+00 (|T^5| = 1.34720121e+00) ==> Suspected discontinuity encountered at r=1.71499893e+00 (|T^5| = 1.18164615e+00) ==> Suspected discontinuity encountered at r=1.72499893e+00 (|T^5| = 1.04204672e+00) ==> Suspected discontinuity encountered at r=1.13349989e+01 (|T^5| = 8.19610173e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--F ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.77999470e+00 -2.08052770e+00 30 60 none Cutoff separation: 6.34320000e+00 -2.14305353e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -2.14305353e-12 yes 1st-Deriv 1.92273876e-03 ** NO ** 2nd-Deriv -2.12093827e-03 ** NO ** 3rd-Deriv 2.67309181e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [0.89000,6.34320] at 546 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlF.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlF.dat") ==> Suspected discontinuity encountered at r=9.09997351e-01 (|T^5| = 1.55940346e+00) ==> Suspected discontinuity encountered at r=9.19997351e-01 (|T^5| = 1.28193587e+00) ==> Suspected discontinuity encountered at r=9.29997351e-01 (|T^5| = 1.05605882e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlF.dat") ==> Suspected discontinuity encountered at r=9.09997351e-01 (|T^5| = 3.07190506e+01) ==> Suspected discontinuity encountered at r=9.19997351e-01 (|T^5| = 2.49804105e+01) ==> Suspected discontinuity encountered at r=9.29997351e-01 (|T^5| = 2.03590700e+01) ==> Suspected discontinuity encountered at r=9.39997351e-01 (|T^5| = 1.66287764e+01) ==> Suspected discontinuity encountered at r=9.49997351e-01 (|T^5| = 1.36109481e+01) ==> Suspected discontinuity encountered at r=9.59997351e-01 (|T^5| = 1.11640650e+01) ==> Suspected discontinuity encountered at r=9.69997351e-01 (|T^5| = 9.17575782e+00) ==> Suspected discontinuity encountered at r=9.79997351e-01 (|T^5| = 7.55668899e+00) ==> Suspected discontinuity encountered at r=9.89997351e-01 (|T^5| = 6.23549196e+00) ==> Suspected discontinuity encountered at r=9.99997351e-01 (|T^5| = 5.15518544e+00) ==> Suspected discontinuity encountered at r=1.00999735e+00 (|T^5| = 4.27006072e+00) ==> Suspected discontinuity encountered at r=1.01999735e+00 (|T^5| = 3.54344934e+00) ==> Suspected discontinuity encountered at r=1.02999735e+00 (|T^5| = 2.94578479e+00) ==> Suspected discontinuity encountered at r=1.03999735e+00 (|T^5| = 2.45328128e+00) ==> Suspected discontinuity encountered at r=1.04999735e+00 (|T^5| = 2.04667769e+00) ==> Suspected discontinuity encountered at r=1.05999735e+00 (|T^5| = 1.71036258e+00) ==> Suspected discontinuity encountered at r=1.06999735e+00 (|T^5| = 1.43172455e+00) ==> Suspected discontinuity encountered at r=1.07999735e+00 (|T^5| = 1.20043023e+00) ==> Suspected discontinuity encountered at r=1.08999735e+00 (|T^5| = 1.00813819e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlF.dat") ==> Suspected discontinuity encountered at r=9.09997351e-01 (|T^5| = 6.38746981e+02) ==> Suspected discontinuity encountered at r=9.19997351e-01 (|T^5| = 5.13780014e+02) ==> Suspected discontinuity encountered at r=9.29997351e-01 (|T^5| = 4.14284019e+02) ==> Suspected discontinuity encountered at r=9.39997351e-01 (|T^5| = 3.34771567e+02) ==> Suspected discontinuity encountered at r=9.49997351e-01 (|T^5| = 2.71158230e+02) ==> Suspected discontinuity encountered at r=9.59997351e-01 (|T^5| = 2.20109479e+02) ==> Suspected discontinuity encountered at r=9.69997351e-01 (|T^5| = 1.79046784e+02) ==> Suspected discontinuity encountered at r=9.79997351e-01 (|T^5| = 1.45960706e+02) ==> Suspected discontinuity encountered at r=9.89997351e-01 (|T^5| = 1.19238774e+02) ==> Suspected discontinuity encountered at r=9.99997351e-01 (|T^5| = 9.75899940e+01) ==> Suspected discontinuity encountered at r=1.00999735e+00 (|T^5| = 8.00448284e+01) ==> Suspected discontinuity encountered at r=1.01999735e+00 (|T^5| = 6.57785516e+01) ==> Suspected discontinuity encountered at r=1.02999735e+00 (|T^5| = 5.41492441e+01) ==> Suspected discontinuity encountered at r=1.03999735e+00 (|T^5| = 4.46752808e+01) ==> Suspected discontinuity encountered at r=1.04999735e+00 (|T^5| = 3.69119018e+01) ==> Suspected discontinuity encountered at r=1.05999735e+00 (|T^5| = 3.05579844e+01) ==> Suspected discontinuity encountered at r=1.06999735e+00 (|T^5| = 2.53442030e+01) ==> Suspected discontinuity encountered at r=1.07999735e+00 (|T^5| = 2.10549153e+01) ==> Suspected discontinuity encountered at r=1.08999735e+00 (|T^5| = 1.75196466e+01) ==> Suspected discontinuity encountered at r=1.09999735e+00 (|T^5| = 1.46037389e+01) ==> Suspected discontinuity encountered at r=1.10999735e+00 (|T^5| = 1.21952789e+01) ==> Suspected discontinuity encountered at r=1.11999735e+00 (|T^5| = 1.01950901e+01) ==> Suspected discontinuity encountered at r=1.12999735e+00 (|T^5| = 8.54181829e+00) ==> Suspected discontinuity encountered at r=1.13999735e+00 (|T^5| = 7.16431197e+00) ==> Suspected discontinuity encountered at r=1.14999735e+00 (|T^5| = 6.01935833e+00) ==> Suspected discontinuity encountered at r=1.15999735e+00 (|T^5| = 5.06550907e+00) ==> Suspected discontinuity encountered at r=1.16999735e+00 (|T^5| = 4.26782221e+00) ==> Suspected discontinuity encountered at r=1.17999735e+00 (|T^5| = 3.60136761e+00) ==> Suspected discontinuity encountered at r=1.18999735e+00 (|T^5| = 3.04390584e+00) ==> Suspected discontinuity encountered at r=1.19999735e+00 (|T^5| = 2.57611539e+00) ==> Suspected discontinuity encountered at r=1.20999735e+00 (|T^5| = 2.18219569e+00) ==> Suspected discontinuity encountered at r=1.21999735e+00 (|T^5| = 1.85248532e+00) ==> Suspected discontinuity encountered at r=1.22999735e+00 (|T^5| = 1.57399614e+00) ==> Suspected discontinuity encountered at r=1.23999735e+00 (|T^5| = 1.33869507e+00) ==> Suspected discontinuity encountered at r=1.24999735e+00 (|T^5| = 1.14091997e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--Fe ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.52999579e+00 -1.78675255e+00 32 64 none Cutoff separation: 9.01589500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.16175472e-03 ** NO ** 2nd-Deriv -9.01685467e-04 ** NO ** 3rd-Deriv 7.99157320e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.26500,9.01590] at 776 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlFe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlFe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlFe.dat") ==> Suspected discontinuity encountered at r=1.28499789e+00 (|T^5| = 2.61495582e+00) ==> Suspected discontinuity encountered at r=1.29499789e+00 (|T^5| = 2.25785849e+00) ==> Suspected discontinuity encountered at r=1.30499789e+00 (|T^5| = 1.95171136e+00) ==> Suspected discontinuity encountered at r=1.31499789e+00 (|T^5| = 1.68894424e+00) ==> Suspected discontinuity encountered at r=1.32499789e+00 (|T^5| = 1.46314521e+00) ==> Suspected discontinuity encountered at r=1.33499789e+00 (|T^5| = 1.26890912e+00) ==> Suspected discontinuity encountered at r=1.34499789e+00 (|T^5| = 1.10160136e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlFe.dat") ==> Suspected discontinuity encountered at r=1.28499789e+00 (|T^5| = 3.85316964e+01) ==> Suspected discontinuity encountered at r=1.29499789e+00 (|T^5| = 3.30591295e+01) ==> Suspected discontinuity encountered at r=1.30499789e+00 (|T^5| = 2.82973645e+01) ==> Suspected discontinuity encountered at r=1.31499789e+00 (|T^5| = 2.43476767e+01) ==> Suspected discontinuity encountered at r=1.32499789e+00 (|T^5| = 2.09193241e+01) ==> Suspected discontinuity encountered at r=1.33499789e+00 (|T^5| = 1.79945942e+01) ==> Suspected discontinuity encountered at r=1.34499789e+00 (|T^5| = 1.55377493e+01) ==> Suspected discontinuity encountered at r=1.35499789e+00 (|T^5| = 1.33659149e+01) ==> Suspected discontinuity encountered at r=1.36499789e+00 (|T^5| = 1.15755761e+01) ==> Suspected discontinuity encountered at r=1.37499789e+00 (|T^5| = 9.98492955e+00) ==> Suspected discontinuity encountered at r=1.38499789e+00 (|T^5| = 8.65585612e+00) ==> Suspected discontinuity encountered at r=1.39499789e+00 (|T^5| = 7.49027807e+00) ==> Suspected discontinuity encountered at r=1.40499789e+00 (|T^5| = 6.50038935e+00) ==> Suspected discontinuity encountered at r=1.41499789e+00 (|T^5| = 5.64198803e+00) ==> Suspected discontinuity encountered at r=1.42499789e+00 (|T^5| = 4.90216201e+00) ==> Suspected discontinuity encountered at r=1.43499789e+00 (|T^5| = 4.26286437e+00) ==> Suspected discontinuity encountered at r=1.44499789e+00 (|T^5| = 3.71172537e+00) ==> Suspected discontinuity encountered at r=1.45499789e+00 (|T^5| = 3.23949316e+00) ==> Suspected discontinuity encountered at r=1.46499789e+00 (|T^5| = 2.81771481e+00) ==> Suspected discontinuity encountered at r=1.47499789e+00 (|T^5| = 2.46490328e+00) ==> Suspected discontinuity encountered at r=1.48499789e+00 (|T^5| = 2.15770631e+00) ==> Suspected discontinuity encountered at r=1.49499789e+00 (|T^5| = 1.87639776e+00) ==> Suspected discontinuity encountered at r=1.50499789e+00 (|T^5| = 1.65359335e+00) ==> Suspected discontinuity encountered at r=1.51499789e+00 (|T^5| = 1.44556936e+00) ==> Suspected discontinuity encountered at r=1.52499789e+00 (|T^5| = 1.26255314e+00) ==> Suspected discontinuity encountered at r=1.53499789e+00 (|T^5| = 1.11707403e+00) ==> Suspected discontinuity encountered at r=8.98499789e+00 (|T^5| = 1.02069321e+01) ----------------------------------------------------------------------------------------------------- DIMER Al--Fl ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.63999707e+00 -1.44353178e+00 32 64 none Cutoff separation: 9.40790000e+00 -2.75568435e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -2.75568435e-12 yes 1st-Deriv 8.99480016e-04 ** NO ** 2nd-Deriv -6.68982839e-04 ** NO ** 3rd-Deriv 5.68481742e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.32000,9.40790] at 809 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlFl.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlFl.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlFl.dat") ==> Suspected discontinuity encountered at r=1.33999853e+00 (|T^5| = 1.59199711e+00) ==> Suspected discontinuity encountered at r=1.34999853e+00 (|T^5| = 1.38283819e+00) ==> Suspected discontinuity encountered at r=1.35999853e+00 (|T^5| = 1.20242566e+00) ==> Suspected discontinuity encountered at r=1.36999853e+00 (|T^5| = 1.04659072e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlFl.dat") ==> Suspected discontinuity encountered at r=1.33999853e+00 (|T^5| = 2.25088883e+01) ==> Suspected discontinuity encountered at r=1.34999853e+00 (|T^5| = 1.94071009e+01) ==> Suspected discontinuity encountered at r=1.35999853e+00 (|T^5| = 1.67398456e+01) ==> Suspected discontinuity encountered at r=1.36999853e+00 (|T^5| = 1.44826373e+01) ==> Suspected discontinuity encountered at r=1.37999853e+00 (|T^5| = 1.25181069e+01) ==> Suspected discontinuity encountered at r=1.38999853e+00 (|T^5| = 1.08378468e+01) ==> Suspected discontinuity encountered at r=1.39999853e+00 (|T^5| = 9.39778579e+00) ==> Suspected discontinuity encountered at r=1.40999853e+00 (|T^5| = 8.15231910e+00) ==> Suspected discontinuity encountered at r=1.41999853e+00 (|T^5| = 7.08527450e+00) ==> Suspected discontinuity encountered at r=1.42999853e+00 (|T^5| = 6.14792245e+00) ==> Suspected discontinuity encountered at r=1.43999853e+00 (|T^5| = 5.37063681e+00) ==> Suspected discontinuity encountered at r=1.44999853e+00 (|T^5| = 4.65294123e+00) ==> Suspected discontinuity encountered at r=1.45999853e+00 (|T^5| = 4.07754617e+00) ==> Suspected discontinuity encountered at r=1.46999853e+00 (|T^5| = 3.54858619e+00) ==> Suspected discontinuity encountered at r=1.47999853e+00 (|T^5| = 3.10402398e+00) ==> Suspected discontinuity encountered at r=1.48999853e+00 (|T^5| = 2.70695272e+00) ==> Suspected discontinuity encountered at r=1.49999853e+00 (|T^5| = 2.37889107e+00) ==> Suspected discontinuity encountered at r=1.50999853e+00 (|T^5| = 2.07633216e+00) ==> Suspected discontinuity encountered at r=1.51999853e+00 (|T^5| = 1.82098144e+00) ==> Suspected discontinuity encountered at r=1.52999853e+00 (|T^5| = 1.59889347e+00) ==> Suspected discontinuity encountered at r=1.53999853e+00 (|T^5| = 1.40917659e+00) ==> Suspected discontinuity encountered at r=1.54999853e+00 (|T^5| = 1.22428514e+00) ==> Suspected discontinuity encountered at r=1.55999853e+00 (|T^5| = 1.09327304e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--Fm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.87999629e+00 -1.33870920e+00 34 68 none Cutoff separation: 1.02631500e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 7.64655960e-04 ** NO ** 2nd-Deriv -5.21331046e-04 ** NO ** 3rd-Deriv 4.05790573e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.44000,10.26315] at 883 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlFm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlFm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlFm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlFm.dat") ==> Suspected discontinuity encountered at r=1.45999814e+00 (|T^5| = 1.07387941e+01) ==> Suspected discontinuity encountered at r=1.46999814e+00 (|T^5| = 9.34597076e+00) ==> Suspected discontinuity encountered at r=1.47999814e+00 (|T^5| = 8.17804852e+00) ==> Suspected discontinuity encountered at r=1.48999814e+00 (|T^5| = 7.15694402e+00) ==> Suspected discontinuity encountered at r=1.49999814e+00 (|T^5| = 6.24473158e+00) ==> Suspected discontinuity encountered at r=1.50999814e+00 (|T^5| = 5.49279372e+00) ==> Suspected discontinuity encountered at r=1.51999814e+00 (|T^5| = 4.78445755e+00) ==> Suspected discontinuity encountered at r=1.52999814e+00 (|T^5| = 4.23416163e+00) ==> Suspected discontinuity encountered at r=1.53999814e+00 (|T^5| = 3.68578316e+00) ==> Suspected discontinuity encountered at r=1.54999814e+00 (|T^5| = 3.26305187e+00) ==> Suspected discontinuity encountered at r=1.55999814e+00 (|T^5| = 2.85219186e+00) ==> Suspected discontinuity encountered at r=1.56999814e+00 (|T^5| = 2.52506927e+00) ==> Suspected discontinuity encountered at r=1.57999814e+00 (|T^5| = 2.21694306e+00) ==> Suspected discontinuity encountered at r=1.58999814e+00 (|T^5| = 1.95403763e+00) ==> Suspected discontinuity encountered at r=1.59999814e+00 (|T^5| = 1.73020741e+00) ==> Suspected discontinuity encountered at r=1.60999814e+00 (|T^5| = 1.52224761e+00) ==> Suspected discontinuity encountered at r=1.61999814e+00 (|T^5| = 1.34897070e+00) ==> Suspected discontinuity encountered at r=1.62999814e+00 (|T^5| = 1.18966122e+00) ==> Suspected discontinuity encountered at r=1.63999814e+00 (|T^5| = 1.05761927e+00) ==> Suspected discontinuity encountered at r=1.02299981e+01 (|T^5| = 7.79098820e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--Fr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.80999538e+00 -1.00534315e+00 35 71 none Cutoff separation: 1.35773000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 4.34070666e-04 ** NO ** 2nd-Deriv -2.23707144e-04 ** NO ** 3rd-Deriv 1.31696923e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.90500,13.57730] at 1168 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlFr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlFr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlFr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlFr.dat") ==> Suspected discontinuity encountered at r=1.35449977e+01 (|T^5| = 6.24069392e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--Ga ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.42999564e+00 -1.69364807e+00 33 66 none Cutoff separation: 8.65953500e+00 -5.35157205e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -5.35157205e-12 yes 1st-Deriv 1.14653546e-03 ** NO ** 2nd-Deriv -9.26422445e-04 ** NO ** 3rd-Deriv 8.55280860e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.21500,8.65953] at 745 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlGa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlGa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlGa.dat") ==> Suspected discontinuity encountered at r=1.23499782e+00 (|T^5| = 3.23901228e+00) ==> Suspected discontinuity encountered at r=1.24499782e+00 (|T^5| = 2.78024512e+00) ==> Suspected discontinuity encountered at r=1.25499782e+00 (|T^5| = 2.38933262e+00) ==> Suspected discontinuity encountered at r=1.26499782e+00 (|T^5| = 2.05585502e+00) ==> Suspected discontinuity encountered at r=1.27499782e+00 (|T^5| = 1.77099097e+00) ==> Suspected discontinuity encountered at r=1.28499782e+00 (|T^5| = 1.52740237e+00) ==> Suspected discontinuity encountered at r=1.29499782e+00 (|T^5| = 1.31877293e+00) ==> Suspected discontinuity encountered at r=1.30499782e+00 (|T^5| = 1.13996536e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlGa.dat") ==> Suspected discontinuity encountered at r=1.23499782e+00 (|T^5| = 4.96969225e+01) ==> Suspected discontinuity encountered at r=1.24499782e+00 (|T^5| = 4.22797075e+01) ==> Suspected discontinuity encountered at r=1.25499782e+00 (|T^5| = 3.60672880e+01) ==> Suspected discontinuity encountered at r=1.26499782e+00 (|T^5| = 3.07902685e+01) ==> Suspected discontinuity encountered at r=1.27499782e+00 (|T^5| = 2.62940803e+01) ==> Suspected discontinuity encountered at r=1.28499782e+00 (|T^5| = 2.25345807e+01) ==> Suspected discontinuity encountered at r=1.29499782e+00 (|T^5| = 1.92761594e+01) ==> Suspected discontinuity encountered at r=1.30499782e+00 (|T^5| = 1.65597860e+01) ==> Suspected discontinuity encountered at r=1.31499782e+00 (|T^5| = 1.42100637e+01) ==> Suspected discontinuity encountered at r=1.32499782e+00 (|T^5| = 1.22129124e+01) ==> Suspected discontinuity encountered at r=1.33499782e+00 (|T^5| = 1.05230304e+01) ==> Suspected discontinuity encountered at r=1.34499782e+00 (|T^5| = 9.06743777e+00) ==> Suspected discontinuity encountered at r=1.35499782e+00 (|T^5| = 7.81206234e+00) ==> Suspected discontinuity encountered at r=1.36499782e+00 (|T^5| = 6.75488138e+00) ==> Suspected discontinuity encountered at r=1.37499782e+00 (|T^5| = 5.84095041e+00) ==> Suspected discontinuity encountered at r=1.38499782e+00 (|T^5| = 5.04799327e+00) ==> Suspected discontinuity encountered at r=1.39499782e+00 (|T^5| = 4.37943085e+00) ==> Suspected discontinuity encountered at r=1.40499782e+00 (|T^5| = 3.79518003e+00) ==> Suspected discontinuity encountered at r=1.41499782e+00 (|T^5| = 3.29508180e+00) ==> Suspected discontinuity encountered at r=1.42499782e+00 (|T^5| = 2.86322413e+00) ==> Suspected discontinuity encountered at r=1.43499782e+00 (|T^5| = 2.48944846e+00) ==> Suspected discontinuity encountered at r=1.44499782e+00 (|T^5| = 2.16914970e+00) ==> Suspected discontinuity encountered at r=1.45499782e+00 (|T^5| = 1.89098158e+00) ==> Suspected discontinuity encountered at r=1.46499782e+00 (|T^5| = 1.64470810e+00) ==> Suspected discontinuity encountered at r=1.47499782e+00 (|T^5| = 1.44355216e+00) ==> Suspected discontinuity encountered at r=1.48499782e+00 (|T^5| = 1.25264903e+00) ==> Suspected discontinuity encountered at r=1.49499782e+00 (|T^5| = 1.10381438e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--Gd ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.16999558e+00 -2.37889728e+00 33 66 none Cutoff separation: 1.12966000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.23448716e-03 ** NO ** 2nd-Deriv -7.64659029e-04 ** NO ** 3rd-Deriv 5.40967010e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.58500,11.29660] at 972 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlGd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlGd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlGd.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlGd.dat") ==> Suspected discontinuity encountered at r=1.60499779e+00 (|T^5| = 9.11726250e+00) ==> Suspected discontinuity encountered at r=1.61499779e+00 (|T^5| = 8.06956354e+00) ==> Suspected discontinuity encountered at r=1.62499779e+00 (|T^5| = 7.10890606e+00) ==> Suspected discontinuity encountered at r=1.63499779e+00 (|T^5| = 6.32235468e+00) ==> Suspected discontinuity encountered at r=1.64499779e+00 (|T^5| = 5.56192592e+00) ==> Suspected discontinuity encountered at r=1.65499779e+00 (|T^5| = 4.95192313e+00) ==> Suspected discontinuity encountered at r=1.66499779e+00 (|T^5| = 4.40304506e+00) ==> Suspected discontinuity encountered at r=1.67499779e+00 (|T^5| = 3.86069880e+00) ==> Suspected discontinuity encountered at r=1.68499779e+00 (|T^5| = 3.47913134e+00) ==> Suspected discontinuity encountered at r=1.69499779e+00 (|T^5| = 3.05119405e+00) ==> Suspected discontinuity encountered at r=1.70499779e+00 (|T^5| = 2.76193378e+00) ==> Suspected discontinuity encountered at r=1.71499779e+00 (|T^5| = 2.42148525e+00) ==> Suspected discontinuity encountered at r=1.72499779e+00 (|T^5| = 2.13555848e+00) ==> Suspected discontinuity encountered at r=1.73499779e+00 (|T^5| = 1.95444059e+00) ==> Suspected discontinuity encountered at r=1.74499779e+00 (|T^5| = 1.71202134e+00) ==> Suspected discontinuity encountered at r=1.75499779e+00 (|T^5| = 1.52672084e+00) ==> Suspected discontinuity encountered at r=1.76499779e+00 (|T^5| = 1.38818356e+00) ==> Suspected discontinuity encountered at r=1.77499779e+00 (|T^5| = 1.20776265e+00) ==> Suspected discontinuity encountered at r=1.78499779e+00 (|T^5| = 1.10032066e+00) ==> Suspected discontinuity encountered at r=1.12649978e+01 (|T^5| = 1.50262436e+01) ----------------------------------------------------------------------------------------------------- DIMER Al--Ge ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.40999898e+00 -2.69855272e+00 33 66 none Cutoff separation: 8.58826500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.84198940e-03 ** NO ** 2nd-Deriv -1.50074063e-03 ** NO ** 3rd-Deriv 1.39625585e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.20500,8.58827] at 739 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlGe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlGe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlGe.dat") ==> Suspected discontinuity encountered at r=1.22499949e+00 (|T^5| = 5.45129630e+00) ==> Suspected discontinuity encountered at r=1.23499949e+00 (|T^5| = 4.67333515e+00) ==> Suspected discontinuity encountered at r=1.24499949e+00 (|T^5| = 4.01138883e+00) ==> Suspected discontinuity encountered at r=1.25499949e+00 (|T^5| = 3.44739722e+00) ==> Suspected discontinuity encountered at r=1.26499949e+00 (|T^5| = 2.96618540e+00) ==> Suspected discontinuity encountered at r=1.27499949e+00 (|T^5| = 2.55525007e+00) ==> Suspected discontinuity encountered at r=1.28499949e+00 (|T^5| = 2.20371536e+00) ==> Suspected discontinuity encountered at r=1.29499949e+00 (|T^5| = 1.90274795e+00) ==> Suspected discontinuity encountered at r=1.30499949e+00 (|T^5| = 1.64474265e+00) ==> Suspected discontinuity encountered at r=1.31499949e+00 (|T^5| = 1.42327417e+00) ==> Suspected discontinuity encountered at r=1.32499949e+00 (|T^5| = 1.23297362e+00) ==> Suspected discontinuity encountered at r=1.33499949e+00 (|T^5| = 1.06928216e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlGe.dat") ==> Suspected discontinuity encountered at r=1.22499949e+00 (|T^5| = 8.42942799e+01) ==> Suspected discontinuity encountered at r=1.23499949e+00 (|T^5| = 7.16664829e+01) ==> Suspected discontinuity encountered at r=1.24499949e+00 (|T^5| = 6.10169415e+01) ==> Suspected discontinuity encountered at r=1.25499949e+00 (|T^5| = 5.20406126e+01) ==> Suspected discontinuity encountered at r=1.26499949e+00 (|T^5| = 4.44066497e+01) ==> Suspected discontinuity encountered at r=1.27499949e+00 (|T^5| = 3.79729442e+01) ==> Suspected discontinuity encountered at r=1.28499949e+00 (|T^5| = 3.24843485e+01) ==> Suspected discontinuity encountered at r=1.29499949e+00 (|T^5| = 2.78232090e+01) ==> Suspected discontinuity encountered at r=1.30499949e+00 (|T^5| = 2.38903018e+01) ==> Suspected discontinuity encountered at r=1.31499949e+00 (|T^5| = 2.05005318e+01) ==> Suspected discontinuity encountered at r=1.32499949e+00 (|T^5| = 1.76307510e+01) ==> Suspected discontinuity encountered at r=1.33499949e+00 (|T^5| = 1.51777225e+01) ==> Suspected discontinuity encountered at r=1.34499949e+00 (|T^5| = 1.30712062e+01) ==> Suspected discontinuity encountered at r=1.35499949e+00 (|T^5| = 1.12885812e+01) ==> Suspected discontinuity encountered at r=1.36499949e+00 (|T^5| = 9.74152934e+00) ==> Suspected discontinuity encountered at r=1.37499949e+00 (|T^5| = 8.41633360e+00) ==> Suspected discontinuity encountered at r=1.38499949e+00 (|T^5| = 7.29897971e+00) ==> Suspected discontinuity encountered at r=1.39499949e+00 (|T^5| = 6.30887934e+00) ==> Suspected discontinuity encountered at r=1.40499949e+00 (|T^5| = 5.47799653e+00) ==> Suspected discontinuity encountered at r=1.41499949e+00 (|T^5| = 4.75229809e+00) ==> Suspected discontinuity encountered at r=1.42499949e+00 (|T^5| = 4.13626656e+00) ==> Suspected discontinuity encountered at r=1.43499949e+00 (|T^5| = 3.58709590e+00) ==> Suspected discontinuity encountered at r=1.44499949e+00 (|T^5| = 3.13146268e+00) ==> Suspected discontinuity encountered at r=1.45499949e+00 (|T^5| = 2.72614743e+00) ==> Suspected discontinuity encountered at r=1.46499949e+00 (|T^5| = 2.37703202e+00) ==> Suspected discontinuity encountered at r=1.47499949e+00 (|T^5| = 2.07707462e+00) ==> Suspected discontinuity encountered at r=1.48499949e+00 (|T^5| = 1.81402520e+00) ==> Suspected discontinuity encountered at r=1.49499949e+00 (|T^5| = 1.58601084e+00) ==> Suspected discontinuity encountered at r=1.50499949e+00 (|T^5| = 1.39146391e+00) ==> Suspected discontinuity encountered at r=1.51499949e+00 (|T^5| = 1.21493961e+00) ==> Suspected discontinuity encountered at r=1.52499949e+00 (|T^5| = 1.06973718e+00) ==> Suspected discontinuity encountered at r=8.55499949e+00 (|T^5| = 1.12093229e+01) ----------------------------------------------------------------------------------------------------- DIMER Al--H ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.51999714e+00 -3.47414753e+00 29 58 none Cutoff separation: 5.41666499e+00 -2.62517673e-11 26 28 none C u t o f f S m o o t h n e s s value continuous Energy -2.62517673e-11 yes 1st-Deriv 3.75988353e-03 ** NO ** 2nd-Deriv -4.85689335e-03 ** NO ** 3rd-Deriv 7.16837717e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [0.76000,5.41666] at 466 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlH.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlH.dat") ==> Suspected discontinuity encountered at r=7.79998569e-01 (|T^5| = 6.19386087e+00) ==> Suspected discontinuity encountered at r=7.89998569e-01 (|T^5| = 4.92982643e+00) ==> Suspected discontinuity encountered at r=7.99998569e-01 (|T^5| = 3.93496002e+00) ==> Suspected discontinuity encountered at r=8.09998569e-01 (|T^5| = 3.14960865e+00) ==> Suspected discontinuity encountered at r=8.19998569e-01 (|T^5| = 2.52784612e+00) ==> Suspected discontinuity encountered at r=8.29998569e-01 (|T^5| = 2.03420020e+00) ==> Suspected discontinuity encountered at r=8.39998569e-01 (|T^5| = 1.64118696e+00) ==> Suspected discontinuity encountered at r=8.49998569e-01 (|T^5| = 1.32744633e+00) ==> Suspected discontinuity encountered at r=8.59998569e-01 (|T^5| = 1.07632791e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlH.dat") ==> Suspected discontinuity encountered at r=7.79998569e-01 (|T^5| = 1.42268802e+02) ==> Suspected discontinuity encountered at r=7.89998569e-01 (|T^5| = 1.11811184e+02) ==> Suspected discontinuity encountered at r=7.99998569e-01 (|T^5| = 8.81392025e+01) ==> Suspected discontinuity encountered at r=8.09998569e-01 (|T^5| = 6.96834635e+01) ==> Suspected discontinuity encountered at r=8.19998569e-01 (|T^5| = 5.52502773e+01) ==> Suspected discontinuity encountered at r=8.29998569e-01 (|T^5| = 4.39293108e+01) ==> Suspected discontinuity encountered at r=8.39998569e-01 (|T^5| = 3.50234579e+01) ==> Suspected discontinuity encountered at r=8.49998569e-01 (|T^5| = 2.79976198e+01) ==> Suspected discontinuity encountered at r=8.59998569e-01 (|T^5| = 2.24394917e+01) ==> Suspected discontinuity encountered at r=8.69998569e-01 (|T^5| = 1.80305369e+01) ==> Suspected discontinuity encountered at r=8.79998569e-01 (|T^5| = 1.45238681e+01) ==> Suspected discontinuity encountered at r=8.89998569e-01 (|T^5| = 1.17276287e+01) ==> Suspected discontinuity encountered at r=8.99998569e-01 (|T^5| = 9.49221779e+00) ==> Suspected discontinuity encountered at r=9.09998569e-01 (|T^5| = 7.70074212e+00) ==> Suspected discontinuity encountered at r=9.19998569e-01 (|T^5| = 6.26155448e+00) ==> Suspected discontinuity encountered at r=9.29998569e-01 (|T^5| = 5.10264598e+00) ==> Suspected discontinuity encountered at r=9.39998569e-01 (|T^5| = 4.16726315e+00) ==> Suspected discontinuity encountered at r=9.49998569e-01 (|T^5| = 3.41058994e+00) ==> Suspected discontinuity encountered at r=9.59998569e-01 (|T^5| = 2.79711367e+00) ==> Suspected discontinuity encountered at r=9.69998569e-01 (|T^5| = 2.29866485e+00) ==> Suspected discontinuity encountered at r=9.79998569e-01 (|T^5| = 1.89280468e+00) ==> Suspected discontinuity encountered at r=9.89998569e-01 (|T^5| = 1.56165347e+00) ==> Suspected discontinuity encountered at r=9.99998569e-01 (|T^5| = 1.29090106e+00) ==> Suspected discontinuity encountered at r=1.00999857e+00 (|T^5| = 1.06909446e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlH.dat") ==> Suspected discontinuity encountered at r=7.79998569e-01 (|T^5| = 3.44935690e+03) ==> Suspected discontinuity encountered at r=7.89998569e-01 (|T^5| = 2.67679562e+03) ==> Suspected discontinuity encountered at r=7.99998569e-01 (|T^5| = 2.08385090e+03) ==> Suspected discontinuity encountered at r=8.09998569e-01 (|T^5| = 1.62728013e+03) ==> Suspected discontinuity encountered at r=8.19998569e-01 (|T^5| = 1.27457384e+03) ==> Suspected discontinuity encountered at r=8.29998569e-01 (|T^5| = 1.00128524e+03) ==> Suspected discontinuity encountered at r=8.39998569e-01 (|T^5| = 7.88844920e+02) ==> Suspected discontinuity encountered at r=8.49998569e-01 (|T^5| = 6.23223131e+02) ==> Suspected discontinuity encountered at r=8.59998569e-01 (|T^5| = 4.93734435e+02) ==> Suspected discontinuity encountered at r=8.69998569e-01 (|T^5| = 3.92191786e+02) ==> Suspected discontinuity encountered at r=8.79998569e-01 (|T^5| = 3.12355625e+02) ==> Suspected discontinuity encountered at r=8.89998569e-01 (|T^5| = 2.49396119e+02) ==> Suspected discontinuity encountered at r=8.99998569e-01 (|T^5| = 1.99643195e+02) ==> Suspected discontinuity encountered at r=9.09998569e-01 (|T^5| = 1.60191715e+02) ==> Suspected discontinuity encountered at r=9.19998569e-01 (|T^5| = 1.28849971e+02) ==> Suspected discontinuity encountered at r=9.29998569e-01 (|T^5| = 1.03881835e+02) ==> Suspected discontinuity encountered at r=9.39998569e-01 (|T^5| = 8.39463175e+01) ==> Suspected discontinuity encountered at r=9.49998569e-01 (|T^5| = 6.79856513e+01) ==> Suspected discontinuity encountered at r=9.59998569e-01 (|T^5| = 5.51806494e+01) ==> Suspected discontinuity encountered at r=9.69998569e-01 (|T^5| = 4.48837512e+01) ==> Suspected discontinuity encountered at r=9.79998569e-01 (|T^5| = 3.65897995e+01) ==> Suspected discontinuity encountered at r=9.89998569e-01 (|T^5| = 2.98803083e+01) ==> Suspected discontinuity encountered at r=9.99998569e-01 (|T^5| = 2.44613525e+01) ==> Suspected discontinuity encountered at r=1.00999857e+00 (|T^5| = 2.00562463e+01) ==> Suspected discontinuity encountered at r=1.01999857e+00 (|T^5| = 1.64799580e+01) ==> Suspected discontinuity encountered at r=1.02999857e+00 (|T^5| = 1.35685551e+01) ==> Suspected discontinuity encountered at r=1.03999857e+00 (|T^5| = 1.11885804e+01) ==> Suspected discontinuity encountered at r=1.04999857e+00 (|T^5| = 9.24566008e+00) ==> Suspected discontinuity encountered at r=1.05999857e+00 (|T^5| = 7.65276890e+00) ==> Suspected discontinuity encountered at r=1.06999857e+00 (|T^5| = 6.34633680e+00) ==> Suspected discontinuity encountered at r=1.07999857e+00 (|T^5| = 5.27065110e+00) ==> Suspected discontinuity encountered at r=1.08999857e+00 (|T^5| = 4.38534351e+00) ==> Suspected discontinuity encountered at r=1.09999857e+00 (|T^5| = 3.65582405e+00) ==> Suspected discontinuity encountered at r=1.10999857e+00 (|T^5| = 3.05052916e+00) ==> Suspected discontinuity encountered at r=1.11999857e+00 (|T^5| = 2.55147784e+00) ==> Suspected discontinuity encountered at r=1.12999857e+00 (|T^5| = 2.13633307e+00) ==> Suspected discontinuity encountered at r=1.13999857e+00 (|T^5| = 1.79169649e+00) ==> Suspected discontinuity encountered at r=1.14999857e+00 (|T^5| = 1.50537764e+00) ==> Suspected discontinuity encountered at r=1.15999857e+00 (|T^5| = 1.26591034e+00) ==> Suspected discontinuity encountered at r=1.16999857e+00 (|T^5| = 1.06688067e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--He ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.48999709e+00 -5.03918203e-02 30 60 none Cutoff separation: 5.30975499e+00 -4.46276608e-13 26 28 none C u t o f f S m o o t h n e s s value continuous Energy -4.46276608e-13 yes 1st-Deriv 5.56345467e-05 ** NO ** 2nd-Deriv -7.33138830e-05 ** NO ** 3rd-Deriv 1.10383974e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [0.74500,5.30975] at 457 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlHe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlHe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlHe.dat") ==> Suspected discontinuity encountered at r=7.64998547e-01 (|T^5| = 2.34505399e+00) ==> Suspected discontinuity encountered at r=7.74998547e-01 (|T^5| = 1.83441440e+00) ==> Suspected discontinuity encountered at r=7.84998547e-01 (|T^5| = 1.43946699e+00) ==> Suspected discontinuity encountered at r=7.94998547e-01 (|T^5| = 1.13300408e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlHe.dat") ==> Suspected discontinuity encountered at r=7.64998547e-01 (|T^5| = 5.79667746e+01) ==> Suspected discontinuity encountered at r=7.74998547e-01 (|T^5| = 4.47646746e+01) ==> Suspected discontinuity encountered at r=7.84998547e-01 (|T^5| = 3.46800897e+01) ==> Suspected discontinuity encountered at r=7.94998547e-01 (|T^5| = 2.69560532e+01) ==> Suspected discontinuity encountered at r=8.04998547e-01 (|T^5| = 2.10176714e+01) ==> Suspected discontinuity encountered at r=8.14998547e-01 (|T^5| = 1.64369302e+01) ==> Suspected discontinuity encountered at r=8.24998547e-01 (|T^5| = 1.28940420e+01) ==> Suspected discontinuity encountered at r=8.34998547e-01 (|T^5| = 1.01433080e+01) ==> Suspected discontinuity encountered at r=8.44998547e-01 (|T^5| = 8.00283667e+00) ==> Suspected discontinuity encountered at r=8.54998547e-01 (|T^5| = 6.33103075e+00) ==> Suspected discontinuity encountered at r=8.64998547e-01 (|T^5| = 5.02244578e+00) ==> Suspected discontinuity encountered at r=8.74998547e-01 (|T^5| = 3.99472194e+00) ==> Suspected discontinuity encountered at r=8.84998547e-01 (|T^5| = 3.18554200e+00) ==> Suspected discontinuity encountered at r=8.94998547e-01 (|T^5| = 2.54670063e+00) ==> Suspected discontinuity encountered at r=9.04998547e-01 (|T^5| = 2.04102503e+00) ==> Suspected discontinuity encountered at r=9.14998547e-01 (|T^5| = 1.63974695e+00) ==> Suspected discontinuity encountered at r=9.24998547e-01 (|T^5| = 1.32039485e+00) ==> Suspected discontinuity encountered at r=9.34998547e-01 (|T^5| = 1.06578184e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--Hf ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.95999977e+00 -3.00979388e+00 34 68 none Cutoff separation: 1.05482500e+01 -5.93209639e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -5.93209639e-12 yes 1st-Deriv 1.67269698e-03 ** NO ** 2nd-Deriv -1.10956566e-03 ** NO ** 3rd-Deriv 8.40943539e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.48000,10.54825] at 907 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlHf.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlHf.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlHf.dat") ==> Suspected discontinuity encountered at r=1.49999988e+00 (|T^5| = 1.54684373e+00) ==> Suspected discontinuity encountered at r=1.50999988e+00 (|T^5| = 1.36387644e+00) ==> Suspected discontinuity encountered at r=1.51999988e+00 (|T^5| = 1.20351100e+00) ==> Suspected discontinuity encountered at r=1.52999988e+00 (|T^5| = 1.06286067e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlHf.dat") ==> Suspected discontinuity encountered at r=1.49999988e+00 (|T^5| = 1.95190808e+01) ==> Suspected discontinuity encountered at r=1.50999988e+00 (|T^5| = 1.71378745e+01) ==> Suspected discontinuity encountered at r=1.51999988e+00 (|T^5| = 1.49828298e+01) ==> Suspected discontinuity encountered at r=1.52999988e+00 (|T^5| = 1.31918411e+01) ==> Suspected discontinuity encountered at r=1.53999988e+00 (|T^5| = 1.15210665e+01) ==> Suspected discontinuity encountered at r=1.54999988e+00 (|T^5| = 1.02051238e+01) ==> Suspected discontinuity encountered at r=1.55999988e+00 (|T^5| = 8.90712966e+00) ==> Suspected discontinuity encountered at r=1.56999988e+00 (|T^5| = 7.87468701e+00) ==> Suspected discontinuity encountered at r=1.57999988e+00 (|T^5| = 6.93753388e+00) ==> Suspected discontinuity encountered at r=1.58999988e+00 (|T^5| = 6.11150251e+00) ==> Suspected discontinuity encountered at r=1.59999988e+00 (|T^5| = 5.37950009e+00) ==> Suspected discontinuity encountered at r=1.60999988e+00 (|T^5| = 4.78477212e+00) ==> Suspected discontinuity encountered at r=1.61999988e+00 (|T^5| = 4.19052293e+00) ==> Suspected discontinuity encountered at r=1.62999988e+00 (|T^5| = 3.73778554e+00) ==> Suspected discontinuity encountered at r=1.63999988e+00 (|T^5| = 3.28200661e+00) ==> Suspected discontinuity encountered at r=1.64999988e+00 (|T^5| = 2.92900426e+00) ==> Suspected discontinuity encountered at r=1.65999988e+00 (|T^5| = 2.58280897e+00) ==> Suspected discontinuity encountered at r=1.66999988e+00 (|T^5| = 2.29647204e+00) ==> Suspected discontinuity encountered at r=1.67999988e+00 (|T^5| = 2.04168511e+00) ==> Suspected discontinuity encountered at r=1.68999988e+00 (|T^5| = 1.79755330e+00) ==> Suspected discontinuity encountered at r=1.69999988e+00 (|T^5| = 1.61264822e+00) ==> Suspected discontinuity encountered at r=1.70999988e+00 (|T^5| = 1.45899967e+00) ==> Suspected discontinuity encountered at r=1.71999988e+00 (|T^5| = 1.23921116e+00) ==> Suspected discontinuity encountered at r=1.72999988e+00 (|T^5| = 1.14048001e+00) ==> Suspected discontinuity encountered at r=1.73999988e+00 (|T^5| = 1.02453530e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--Hg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.52999578e+00 -3.49869773e-01 32 64 none Cutoff separation: 9.01589500e+00 -8.75513691e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -8.75513691e-13 yes 1st-Deriv 2.27487032e-04 ** NO ** 2nd-Deriv -1.76548467e-04 ** NO ** 3rd-Deriv 1.56548654e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.26500,9.01589] at 776 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlHg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlHg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlHg.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlHg.dat") ==> Suspected discontinuity encountered at r=1.28499789e+00 (|T^5| = 7.55471727e+00) ==> Suspected discontinuity encountered at r=1.29499789e+00 (|T^5| = 6.45926368e+00) ==> Suspected discontinuity encountered at r=1.30499789e+00 (|T^5| = 5.55124060e+00) ==> Suspected discontinuity encountered at r=1.31499789e+00 (|T^5| = 4.76352407e+00) ==> Suspected discontinuity encountered at r=1.32499789e+00 (|T^5| = 4.09629795e+00) ==> Suspected discontinuity encountered at r=1.33499789e+00 (|T^5| = 3.52650259e+00) ==> Suspected discontinuity encountered at r=1.34499789e+00 (|T^5| = 3.03733601e+00) ==> Suspected discontinuity encountered at r=1.35499789e+00 (|T^5| = 2.62226583e+00) ==> Suspected discontinuity encountered at r=1.36499789e+00 (|T^5| = 2.26385085e+00) ==> Suspected discontinuity encountered at r=1.37499789e+00 (|T^5| = 1.95552515e+00) ==> Suspected discontinuity encountered at r=1.38499789e+00 (|T^5| = 1.69630918e+00) ==> Suspected discontinuity encountered at r=1.39499789e+00 (|T^5| = 1.46443737e+00) ==> Suspected discontinuity encountered at r=1.40499789e+00 (|T^5| = 1.27526404e+00) ==> Suspected discontinuity encountered at r=1.41499789e+00 (|T^5| = 1.10258041e+00) ==> Suspected discontinuity encountered at r=8.98499789e+00 (|T^5| = 1.99865892e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--Ho ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.12999665e+00 -1.36380851e+00 33 66 none Cutoff separation: 1.11540500e+01 -7.65775681e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -7.65775681e-13 yes 1st-Deriv 7.16773393e-04 ** NO ** 2nd-Deriv -4.49640517e-04 ** NO ** 3rd-Deriv 3.22275357e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.56500,11.15405] at 959 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlHo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlHo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlHo.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlHo.dat") ==> Suspected discontinuity encountered at r=1.58499832e+00 (|T^5| = 5.78334602e+00) ==> Suspected discontinuity encountered at r=1.59499832e+00 (|T^5| = 5.08309829e+00) ==> Suspected discontinuity encountered at r=1.60499832e+00 (|T^5| = 4.48017549e+00) ==> Suspected discontinuity encountered at r=1.61499832e+00 (|T^5| = 3.97621982e+00) ==> Suspected discontinuity encountered at r=1.62499832e+00 (|T^5| = 3.50690079e+00) ==> Suspected discontinuity encountered at r=1.63499832e+00 (|T^5| = 3.09148771e+00) ==> Suspected discontinuity encountered at r=1.64499832e+00 (|T^5| = 2.76089337e+00) ==> Suspected discontinuity encountered at r=1.65499832e+00 (|T^5| = 2.42255637e+00) ==> Suspected discontinuity encountered at r=1.66499832e+00 (|T^5| = 2.16857550e+00) ==> Suspected discontinuity encountered at r=1.67499832e+00 (|T^5| = 1.91297903e+00) ==> Suspected discontinuity encountered at r=1.68499832e+00 (|T^5| = 1.69436918e+00) ==> Suspected discontinuity encountered at r=1.69499832e+00 (|T^5| = 1.51433091e+00) ==> Suspected discontinuity encountered at r=1.70499832e+00 (|T^5| = 1.35783465e+00) ==> Suspected discontinuity encountered at r=1.71499832e+00 (|T^5| = 1.18563070e+00) ==> Suspected discontinuity encountered at r=1.72499832e+00 (|T^5| = 1.06194661e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--Hs ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.54999806e+00 -3.21563333e+00 32 64 none Cutoff separation: 9.08716500e+00 -6.50864996e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -6.50864996e-12 yes 1st-Deriv 2.07443618e-03 ** NO ** 2nd-Deriv -1.59730486e-03 ** NO ** 3rd-Deriv 1.40525015e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.27500,9.08716] at 782 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlHs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlHs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlHs.dat") ==> Suspected discontinuity encountered at r=1.29499903e+00 (|T^5| = 4.46627231e+00) ==> Suspected discontinuity encountered at r=1.30499903e+00 (|T^5| = 3.86076984e+00) ==> Suspected discontinuity encountered at r=1.31499903e+00 (|T^5| = 3.34094269e+00) ==> Suspected discontinuity encountered at r=1.32499903e+00 (|T^5| = 2.89431591e+00) ==> Suspected discontinuity encountered at r=1.33499903e+00 (|T^5| = 2.51007077e+00) ==> Suspected discontinuity encountered at r=1.34499903e+00 (|T^5| = 2.17915203e+00) ==> Suspected discontinuity encountered at r=1.35499903e+00 (|T^5| = 1.89381808e+00) ==> Suspected discontinuity encountered at r=1.36499903e+00 (|T^5| = 1.64755450e+00) ==> Suspected discontinuity encountered at r=1.37499903e+00 (|T^5| = 1.43476367e+00) ==> Suspected discontinuity encountered at r=1.38499903e+00 (|T^5| = 1.25066254e+00) ==> Suspected discontinuity encountered at r=1.39499903e+00 (|T^5| = 1.09132649e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlHs.dat") ==> Suspected discontinuity encountered at r=1.29499903e+00 (|T^5| = 6.53411492e+01) ==> Suspected discontinuity encountered at r=1.30499903e+00 (|T^5| = 5.60262947e+01) ==> Suspected discontinuity encountered at r=1.31499903e+00 (|T^5| = 4.81413104e+01) ==> Suspected discontinuity encountered at r=1.32499903e+00 (|T^5| = 4.13697040e+01) ==> Suspected discontinuity encountered at r=1.33499903e+00 (|T^5| = 3.56234394e+01) ==> Suspected discontinuity encountered at r=1.34499903e+00 (|T^5| = 3.07018531e+01) ==> Suspected discontinuity encountered at r=1.35499903e+00 (|T^5| = 2.64730784e+01) ==> Suspected discontinuity encountered at r=1.36499903e+00 (|T^5| = 2.28567535e+01) ==> Suspected discontinuity encountered at r=1.37499903e+00 (|T^5| = 1.97998978e+01) ==> Suspected discontinuity encountered at r=1.38499903e+00 (|T^5| = 1.70839893e+01) ==> Suspected discontinuity encountered at r=1.39499903e+00 (|T^5| = 1.48383158e+01) ==> Suspected discontinuity encountered at r=1.40499903e+00 (|T^5| = 1.28475263e+01) ==> Suspected discontinuity encountered at r=1.41499903e+00 (|T^5| = 1.11656864e+01) ==> Suspected discontinuity encountered at r=1.42499903e+00 (|T^5| = 9.69055623e+00) ==> Suspected discontinuity encountered at r=1.43499903e+00 (|T^5| = 8.44829993e+00) ==> Suspected discontinuity encountered at r=1.44499903e+00 (|T^5| = 7.32347516e+00) ==> Suspected discontinuity encountered at r=1.45499903e+00 (|T^5| = 6.41711452e+00) ==> Suspected discontinuity encountered at r=1.46499903e+00 (|T^5| = 5.57809354e+00) ==> Suspected discontinuity encountered at r=1.47499903e+00 (|T^5| = 4.87161816e+00) ==> Suspected discontinuity encountered at r=1.48499903e+00 (|T^5| = 4.25937410e+00) ==> Suspected discontinuity encountered at r=1.49499903e+00 (|T^5| = 3.73028807e+00) ==> Suspected discontinuity encountered at r=1.50499903e+00 (|T^5| = 3.25700809e+00) ==> Suspected discontinuity encountered at r=1.51499903e+00 (|T^5| = 2.86355083e+00) ==> Suspected discontinuity encountered at r=1.52499903e+00 (|T^5| = 2.50169214e+00) ==> Suspected discontinuity encountered at r=1.53499903e+00 (|T^5| = 2.20112817e+00) ==> Suspected discontinuity encountered at r=1.54499903e+00 (|T^5| = 1.93547724e+00) ==> Suspected discontinuity encountered at r=1.55499903e+00 (|T^5| = 1.69565924e+00) ==> Suspected discontinuity encountered at r=1.56499903e+00 (|T^5| = 1.49827604e+00) ==> Suspected discontinuity encountered at r=1.57499903e+00 (|T^5| = 1.31418025e+00) ==> Suspected discontinuity encountered at r=1.58499903e+00 (|T^5| = 1.16334951e+00) ==> Suspected discontinuity encountered at r=1.59499903e+00 (|T^5| = 1.02190536e+00) ==> Suspected discontinuity encountered at r=9.05499903e+00 (|T^5| = 4.37224523e+01) ----------------------------------------------------------------------------------------------------- DIMER Al--I ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.59999813e+00 -2.03696920e+00 32 64 none Cutoff separation: 9.26534501e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.28879710e-03 ** NO ** 2nd-Deriv -9.73308139e-04 ** NO ** 3rd-Deriv 8.39229383e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.30000,9.26535] at 797 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlI.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlI.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlI.dat") ==> Suspected discontinuity encountered at r=1.31999906e+00 (|T^5| = 2.48666280e+00) ==> Suspected discontinuity encountered at r=1.32999906e+00 (|T^5| = 2.15535056e+00) ==> Suspected discontinuity encountered at r=1.33999906e+00 (|T^5| = 1.87024186e+00) ==> Suspected discontinuity encountered at r=1.34999906e+00 (|T^5| = 1.62454353e+00) ==> Suspected discontinuity encountered at r=1.35999906e+00 (|T^5| = 1.41253122e+00) ==> Suspected discontinuity encountered at r=1.36999906e+00 (|T^5| = 1.22951345e+00) ==> Suspected discontinuity encountered at r=1.37999906e+00 (|T^5| = 1.07123575e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlI.dat") ==> Suspected discontinuity encountered at r=1.31999906e+00 (|T^5| = 3.56783399e+01) ==> Suspected discontinuity encountered at r=1.32999906e+00 (|T^5| = 3.07116739e+01) ==> Suspected discontinuity encountered at r=1.33999906e+00 (|T^5| = 2.64423344e+01) ==> Suspected discontinuity encountered at r=1.34999906e+00 (|T^5| = 2.27872998e+01) ==> Suspected discontinuity encountered at r=1.35999906e+00 (|T^5| = 1.96763092e+01) ==> Suspected discontinuity encountered at r=1.36999906e+00 (|T^5| = 1.70162819e+01) ==> Suspected discontinuity encountered at r=1.37999906e+00 (|T^5| = 1.46975164e+01) ==> Suspected discontinuity encountered at r=1.38999906e+00 (|T^5| = 1.27349381e+01) ==> Suspected discontinuity encountered at r=1.39999906e+00 (|T^5| = 1.10437261e+01) ==> Suspected discontinuity encountered at r=1.40999906e+00 (|T^5| = 9.57936508e+00) ==> Suspected discontinuity encountered at r=1.41999906e+00 (|T^5| = 8.30895538e+00) ==> Suspected discontinuity encountered at r=1.42999906e+00 (|T^5| = 7.24598853e+00) ==> Suspected discontinuity encountered at r=1.43999906e+00 (|T^5| = 6.28332109e+00) ==> Suspected discontinuity encountered at r=1.44999906e+00 (|T^5| = 5.48765894e+00) ==> Suspected discontinuity encountered at r=1.45999906e+00 (|T^5| = 4.77828309e+00) ==> Suspected discontinuity encountered at r=1.46999906e+00 (|T^5| = 4.17155893e+00) ==> Suspected discontinuity encountered at r=1.47999906e+00 (|T^5| = 3.64727808e+00) ==> Suspected discontinuity encountered at r=1.48999906e+00 (|T^5| = 3.17972153e+00) ==> Suspected discontinuity encountered at r=1.49999906e+00 (|T^5| = 2.79407284e+00) ==> Suspected discontinuity encountered at r=1.50999906e+00 (|T^5| = 2.43846494e+00) ==> Suspected discontinuity encountered at r=1.51999906e+00 (|T^5| = 2.13968600e+00) ==> Suspected discontinuity encountered at r=1.52999906e+00 (|T^5| = 1.88293247e+00) ==> Suspected discontinuity encountered at r=1.53999906e+00 (|T^5| = 1.64336831e+00) ==> Suspected discontinuity encountered at r=1.54999906e+00 (|T^5| = 1.45234866e+00) ==> Suspected discontinuity encountered at r=1.55999906e+00 (|T^5| = 1.27624184e+00) ==> Suspected discontinuity encountered at r=1.56999906e+00 (|T^5| = 1.11776329e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--In ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.62999592e+00 -1.47878838e+00 32 64 none Cutoff separation: 9.37225000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 9.24959302e-04 ** NO ** 2nd-Deriv -6.90581903e-04 ** NO ** 3rd-Deriv 5.88842150e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.31500,9.37225] at 806 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlIn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlIn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlIn.dat") ==> Suspected discontinuity encountered at r=1.33499796e+00 (|T^5| = 1.67260957e+00) ==> Suspected discontinuity encountered at r=1.34499796e+00 (|T^5| = 1.45208514e+00) ==> Suspected discontinuity encountered at r=1.35499796e+00 (|T^5| = 1.26199181e+00) ==> Suspected discontinuity encountered at r=1.36499796e+00 (|T^5| = 1.09787122e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlIn.dat") ==> Suspected discontinuity encountered at r=1.33499796e+00 (|T^5| = 2.37277189e+01) ==> Suspected discontinuity encountered at r=1.34499796e+00 (|T^5| = 2.04549826e+01) ==> Suspected discontinuity encountered at r=1.35499796e+00 (|T^5| = 1.76426420e+01) ==> Suspected discontinuity encountered at r=1.36499796e+00 (|T^5| = 1.52342490e+01) ==> Suspected discontinuity encountered at r=1.37499796e+00 (|T^5| = 1.31867503e+01) ==> Suspected discontinuity encountered at r=1.38499796e+00 (|T^5| = 1.13875691e+01) ==> Suspected discontinuity encountered at r=1.39499796e+00 (|T^5| = 9.88625154e+00) ==> Suspected discontinuity encountered at r=1.40499796e+00 (|T^5| = 8.56090893e+00) ==> Suspected discontinuity encountered at r=1.41499796e+00 (|T^5| = 7.44004973e+00) ==> Suspected discontinuity encountered at r=1.42499796e+00 (|T^5| = 6.45980723e+00) ==> Suspected discontinuity encountered at r=1.43499796e+00 (|T^5| = 5.61824198e+00) ==> Suspected discontinuity encountered at r=1.44499796e+00 (|T^5| = 4.90353013e+00) ==> Suspected discontinuity encountered at r=1.45499796e+00 (|T^5| = 4.25215765e+00) ==> Suspected discontinuity encountered at r=1.46499796e+00 (|T^5| = 3.72863777e+00) ==> Suspected discontinuity encountered at r=1.47499796e+00 (|T^5| = 3.24563871e+00) ==> Suspected discontinuity encountered at r=1.48499796e+00 (|T^5| = 2.83879517e+00) ==> Suspected discontinuity encountered at r=1.49499796e+00 (|T^5| = 2.48144040e+00) ==> Suspected discontinuity encountered at r=1.50499796e+00 (|T^5| = 2.17603828e+00) ==> Suspected discontinuity encountered at r=1.51499796e+00 (|T^5| = 1.90387231e+00) ==> Suspected discontinuity encountered at r=1.52499796e+00 (|T^5| = 1.67033574e+00) ==> Suspected discontinuity encountered at r=1.53499796e+00 (|T^5| = 1.46445298e+00) ==> Suspected discontinuity encountered at r=1.54499796e+00 (|T^5| = 1.29166411e+00) ==> Suspected discontinuity encountered at r=1.55499796e+00 (|T^5| = 1.12955767e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--Ir ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.61999480e+00 -3.15922657e+00 32 64 none Cutoff separation: 9.33660000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.98360564e-03 ** NO ** 2nd-Deriv -1.48658691e-03 ** NO ** 3rd-Deriv 1.27260797e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.31000,9.33660] at 803 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlIr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlIr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlIr.dat") ==> Suspected discontinuity encountered at r=1.32999740e+00 (|T^5| = 3.66505750e+00) ==> Suspected discontinuity encountered at r=1.33999740e+00 (|T^5| = 3.18010946e+00) ==> Suspected discontinuity encountered at r=1.34999740e+00 (|T^5| = 2.76241826e+00) ==> Suspected discontinuity encountered at r=1.35999740e+00 (|T^5| = 2.40189123e+00) ==> Suspected discontinuity encountered at r=1.36999740e+00 (|T^5| = 2.09070489e+00) ==> Suspected discontinuity encountered at r=1.37999740e+00 (|T^5| = 1.82151780e+00) ==> Suspected discontinuity encountered at r=1.38999740e+00 (|T^5| = 1.58870049e+00) ==> Suspected discontinuity encountered at r=1.39999740e+00 (|T^5| = 1.38687119e+00) ==> Suspected discontinuity encountered at r=1.40999740e+00 (|T^5| = 1.21193777e+00) ==> Suspected discontinuity encountered at r=1.41999740e+00 (|T^5| = 1.06003654e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlIr.dat") ==> Suspected discontinuity encountered at r=1.32999740e+00 (|T^5| = 5.21675203e+01) ==> Suspected discontinuity encountered at r=1.33999740e+00 (|T^5| = 4.49779797e+01) ==> Suspected discontinuity encountered at r=1.34999740e+00 (|T^5| = 3.87670636e+01) ==> Suspected discontinuity encountered at r=1.35999740e+00 (|T^5| = 3.34661511e+01) ==> Suspected discontinuity encountered at r=1.36999740e+00 (|T^5| = 2.88815222e+01) ==> Suspected discontinuity encountered at r=1.37999740e+00 (|T^5| = 2.50481117e+01) ==> Suspected discontinuity encountered at r=1.38999740e+00 (|T^5| = 2.16237768e+01) ==> Suspected discontinuity encountered at r=1.39999740e+00 (|T^5| = 1.87911677e+01) ==> Suspected discontinuity encountered at r=1.40999740e+00 (|T^5| = 1.62763321e+01) ==> Suspected discontinuity encountered at r=1.41999740e+00 (|T^5| = 1.41471279e+01) ==> Suspected discontinuity encountered at r=1.42999740e+00 (|T^5| = 1.22996497e+01) ==> Suspected discontinuity encountered at r=1.43999740e+00 (|T^5| = 1.07025106e+01) ==> Suspected discontinuity encountered at r=1.44999740e+00 (|T^5| = 9.32464985e+00) ==> Suspected discontinuity encountered at r=1.45999740e+00 (|T^5| = 8.11956752e+00) ==> Suspected discontinuity encountered at r=1.46999740e+00 (|T^5| = 7.10298024e+00) ==> Suspected discontinuity encountered at r=1.47999740e+00 (|T^5| = 6.19188265e+00) ==> Suspected discontinuity encountered at r=1.48999740e+00 (|T^5| = 5.41863776e+00) ==> Suspected discontinuity encountered at r=1.49999740e+00 (|T^5| = 4.74065347e+00) ==> Suspected discontinuity encountered at r=1.50999740e+00 (|T^5| = 4.14917869e+00) ==> Suspected discontinuity encountered at r=1.51999740e+00 (|T^5| = 3.64862307e+00) ==> Suspected discontinuity encountered at r=1.52999740e+00 (|T^5| = 3.18042814e+00) ==> Suspected discontinuity encountered at r=1.53999740e+00 (|T^5| = 2.81623220e+00) ==> Suspected discontinuity encountered at r=1.54999740e+00 (|T^5| = 2.45840038e+00) ==> Suspected discontinuity encountered at r=1.55999740e+00 (|T^5| = 2.16756821e+00) ==> Suspected discontinuity encountered at r=1.56999740e+00 (|T^5| = 1.91433790e+00) ==> Suspected discontinuity encountered at r=1.57999740e+00 (|T^5| = 1.67193689e+00) ==> Suspected discontinuity encountered at r=1.58999740e+00 (|T^5| = 1.48920402e+00) ==> Suspected discontinuity encountered at r=1.59999740e+00 (|T^5| = 1.30721764e+00) ==> Suspected discontinuity encountered at r=1.60999740e+00 (|T^5| = 1.15225075e+00) ==> Suspected discontinuity encountered at r=1.61999740e+00 (|T^5| = 1.02289762e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--K ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.23999792e+00 -1.21955670e+00 33 66 none Cutoff separation: 1.15460500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 6.19198076e-04 ** NO ** 2nd-Deriv -3.75249728e-04 ** NO ** 3rd-Deriv 2.59747836e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.62000,11.54605] at 993 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlK.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlK.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlK.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlK.dat") ==> Suspected discontinuity encountered at r=1.63999896e+00 (|T^5| = 3.92599148e+00) ==> Suspected discontinuity encountered at r=1.64999896e+00 (|T^5| = 3.52611227e+00) ==> Suspected discontinuity encountered at r=1.65999896e+00 (|T^5| = 3.08004085e+00) ==> Suspected discontinuity encountered at r=1.66999896e+00 (|T^5| = 2.76910208e+00) ==> Suspected discontinuity encountered at r=1.67999896e+00 (|T^5| = 2.43636130e+00) ==> Suspected discontinuity encountered at r=1.68999896e+00 (|T^5| = 2.17243894e+00) ==> Suspected discontinuity encountered at r=1.69999896e+00 (|T^5| = 1.91389582e+00) ==> Suspected discontinuity encountered at r=1.70999896e+00 (|T^5| = 1.76446740e+00) ==> Suspected discontinuity encountered at r=1.71999896e+00 (|T^5| = 1.47825320e+00) ==> Suspected discontinuity encountered at r=1.72999896e+00 (|T^5| = 1.37701277e+00) ==> Suspected discontinuity encountered at r=1.73999896e+00 (|T^5| = 1.21389509e+00) ==> Suspected discontinuity encountered at r=1.74999896e+00 (|T^5| = 1.08228709e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--Kr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.37000004e+00 -2.16112928e-01 33 66 none Cutoff separation: 8.44572000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.50005515e-04 ** NO ** 2nd-Deriv -1.24278345e-04 ** NO ** 3rd-Deriv 1.17572262e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.18500,8.44572] at 727 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlKr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlKr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlKr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlKr.dat") ==> Suspected discontinuity encountered at r=1.20500002e+00 (|T^5| = 7.66475714e+00) ==> Suspected discontinuity encountered at r=1.21500002e+00 (|T^5| = 6.50002448e+00) ==> Suspected discontinuity encountered at r=1.22500002e+00 (|T^5| = 5.52209783e+00) ==> Suspected discontinuity encountered at r=1.23500002e+00 (|T^5| = 4.69528872e+00) ==> Suspected discontinuity encountered at r=1.24500002e+00 (|T^5| = 3.99567821e+00) ==> Suspected discontinuity encountered at r=1.25500002e+00 (|T^5| = 3.41023419e+00) ==> Suspected discontinuity encountered at r=1.26500002e+00 (|T^5| = 2.90919170e+00) ==> Suspected discontinuity encountered at r=1.27500002e+00 (|T^5| = 2.48618111e+00) ==> Suspected discontinuity encountered at r=1.28500002e+00 (|T^5| = 2.12889833e+00) ==> Suspected discontinuity encountered at r=1.29500002e+00 (|T^5| = 1.82236257e+00) ==> Suspected discontinuity encountered at r=1.30500002e+00 (|T^5| = 1.56554789e+00) ==> Suspected discontinuity encountered at r=1.31500002e+00 (|T^5| = 1.34166983e+00) ==> Suspected discontinuity encountered at r=1.32500002e+00 (|T^5| = 1.15623165e+00) ==> Suspected discontinuity encountered at r=8.41500002e+00 (|T^5| = 1.14152549e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--La ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.27999687e+00 -2.59565921e+00 33 66 none Cutoff separation: 1.16886000e+01 -5.89645520e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -5.89645520e-13 yes 1st-Deriv 1.30179955e-03 ** NO ** 2nd-Deriv -7.79287609e-04 ** NO ** 3rd-Deriv 5.33002827e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.64000,11.68860] at 1005 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlLa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlLa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlLa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlLa.dat") ==> Suspected discontinuity encountered at r=1.65999843e+00 (|T^5| = 7.67388930e+00) ==> Suspected discontinuity encountered at r=1.66999843e+00 (|T^5| = 6.76434834e+00) ==> Suspected discontinuity encountered at r=1.67999843e+00 (|T^5| = 6.05629898e+00) ==> Suspected discontinuity encountered at r=1.68999843e+00 (|T^5| = 5.31067429e+00) ==> Suspected discontinuity encountered at r=1.69999843e+00 (|T^5| = 4.77888866e+00) ==> Suspected discontinuity encountered at r=1.70999843e+00 (|T^5| = 4.29250741e+00) ==> Suspected discontinuity encountered at r=1.71999843e+00 (|T^5| = 3.68211394e+00) ==> Suspected discontinuity encountered at r=1.72999843e+00 (|T^5| = 3.38037272e+00) ==> Suspected discontinuity encountered at r=1.73999843e+00 (|T^5| = 3.00894488e+00) ==> Suspected discontinuity encountered at r=1.74999843e+00 (|T^5| = 2.64591340e+00) ==> Suspected discontinuity encountered at r=1.75999843e+00 (|T^5| = 2.41133558e+00) ==> Suspected discontinuity encountered at r=1.76999843e+00 (|T^5| = 2.10334340e+00) ==> Suspected discontinuity encountered at r=1.77999843e+00 (|T^5| = 1.90898122e+00) ==> Suspected discontinuity encountered at r=1.78999843e+00 (|T^5| = 1.70157064e+00) ==> Suspected discontinuity encountered at r=1.79999843e+00 (|T^5| = 1.52246183e+00) ==> Suspected discontinuity encountered at r=1.80999843e+00 (|T^5| = 1.35648963e+00) ==> Suspected discontinuity encountered at r=1.81999843e+00 (|T^5| = 1.22568351e+00) ==> Suspected discontinuity encountered at r=1.82999843e+00 (|T^5| = 1.08731656e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--Li ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.48999685e+00 -1.68206229e+00 32 64 none Cutoff separation: 8.87335000e+00 -2.63947219e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -2.63947219e-12 yes 1st-Deriv 1.11125807e-03 ** NO ** 2nd-Deriv -8.76281142e-04 ** NO ** 3rd-Deriv 7.89496288e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.24500,8.87335] at 763 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlLi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlLi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlLi.dat") ==> Suspected discontinuity encountered at r=1.26499843e+00 (|T^5| = 2.73645158e+00) ==> Suspected discontinuity encountered at r=1.27499843e+00 (|T^5| = 2.35730082e+00) ==> Suspected discontinuity encountered at r=1.28499843e+00 (|T^5| = 2.03305808e+00) ==> Suspected discontinuity encountered at r=1.29499843e+00 (|T^5| = 1.75541042e+00) ==> Suspected discontinuity encountered at r=1.30499843e+00 (|T^5| = 1.51738247e+00) ==> Suspected discontinuity encountered at r=1.31499843e+00 (|T^5| = 1.31309131e+00) ==> Suspected discontinuity encountered at r=1.32499843e+00 (|T^5| = 1.13753185e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlLi.dat") ==> Suspected discontinuity encountered at r=1.26499843e+00 (|T^5| = 4.10042926e+01) ==> Suspected discontinuity encountered at r=1.27499843e+00 (|T^5| = 3.49836317e+01) ==> Suspected discontinuity encountered at r=1.28499843e+00 (|T^5| = 2.99996995e+01) ==> Suspected discontinuity encountered at r=1.29499843e+00 (|T^5| = 2.56557784e+01) ==> Suspected discontinuity encountered at r=1.30499843e+00 (|T^5| = 2.20382879e+01) ==> Suspected discontinuity encountered at r=1.31499843e+00 (|T^5| = 1.89159521e+01) ==> Suspected discontinuity encountered at r=1.32499843e+00 (|T^5| = 1.62586657e+01) ==> Suspected discontinuity encountered at r=1.33499843e+00 (|T^5| = 1.40067749e+01) ==> Suspected discontinuity encountered at r=1.34499843e+00 (|T^5| = 1.20559026e+01) ==> Suspected discontinuity encountered at r=1.35499843e+00 (|T^5| = 1.04196050e+01) ==> Suspected discontinuity encountered at r=1.36499843e+00 (|T^5| = 8.97650588e+00) ==> Suspected discontinuity encountered at r=1.37499843e+00 (|T^5| = 7.77655255e+00) ==> Suspected discontinuity encountered at r=1.38499843e+00 (|T^5| = 6.72573340e+00) ==> Suspected discontinuity encountered at r=1.39499843e+00 (|T^5| = 5.82224084e+00) ==> Suspected discontinuity encountered at r=1.40499843e+00 (|T^5| = 5.05599960e+00) ==> Suspected discontinuity encountered at r=1.41499843e+00 (|T^5| = 4.38301710e+00) ==> Suspected discontinuity encountered at r=1.42499843e+00 (|T^5| = 3.81354092e+00) ==> Suspected discontinuity encountered at r=1.43499843e+00 (|T^5| = 3.31549950e+00) ==> Suspected discontinuity encountered at r=1.44499843e+00 (|T^5| = 2.88383438e+00) ==> Suspected discontinuity encountered at r=1.45499843e+00 (|T^5| = 2.51721445e+00) ==> Suspected discontinuity encountered at r=1.46499843e+00 (|T^5| = 2.19467095e+00) ==> Suspected discontinuity encountered at r=1.47499843e+00 (|T^5| = 1.91179017e+00) ==> Suspected discontinuity encountered at r=1.48499843e+00 (|T^5| = 1.67919729e+00) ==> Suspected discontinuity encountered at r=1.49499843e+00 (|T^5| = 1.46115527e+00) ==> Suspected discontinuity encountered at r=1.50499843e+00 (|T^5| = 1.28237987e+00) ==> Suspected discontinuity encountered at r=1.51499843e+00 (|T^5| = 1.12320425e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--Lr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.81999508e+00 -1.86456972e+00 34 68 none Cutoff separation: 1.00493500e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.08766728e-03 ** NO ** 2nd-Deriv -7.57365806e-04 ** NO ** 3rd-Deriv 6.02206590e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.41000,10.04935] at 864 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlLr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlLr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlLr.dat") ==> Suspected discontinuity encountered at r=1.42999754e+00 (|T^5| = 1.32479181e+00) ==> Suspected discontinuity encountered at r=1.43999754e+00 (|T^5| = 1.16090329e+00) ==> Suspected discontinuity encountered at r=1.44999754e+00 (|T^5| = 1.01828558e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlLr.dat") ==> Suspected discontinuity encountered at r=1.42999754e+00 (|T^5| = 1.75800763e+01) ==> Suspected discontinuity encountered at r=1.43999754e+00 (|T^5| = 1.52557920e+01) ==> Suspected discontinuity encountered at r=1.44999754e+00 (|T^5| = 1.33036869e+01) ==> Suspected discontinuity encountered at r=1.45999754e+00 (|T^5| = 1.16185117e+01) ==> Suspected discontinuity encountered at r=1.46999754e+00 (|T^5| = 1.01120455e+01) ==> Suspected discontinuity encountered at r=1.47999754e+00 (|T^5| = 8.85060775e+00) ==> Suspected discontinuity encountered at r=1.48999754e+00 (|T^5| = 7.72560719e+00) ==> Suspected discontinuity encountered at r=1.49999754e+00 (|T^5| = 6.77984520e+00) ==> Suspected discontinuity encountered at r=1.50999754e+00 (|T^5| = 5.91550882e+00) ==> Suspected discontinuity encountered at r=1.51999754e+00 (|T^5| = 5.20189910e+00) ==> Suspected discontinuity encountered at r=1.52999754e+00 (|T^5| = 4.55686414e+00) ==> Suspected discontinuity encountered at r=1.53999754e+00 (|T^5| = 4.00251244e+00) ==> Suspected discontinuity encountered at r=1.54999754e+00 (|T^5| = 3.52151757e+00) ==> Suspected discontinuity encountered at r=1.55999754e+00 (|T^5| = 3.09229378e+00) ==> Suspected discontinuity encountered at r=1.56999754e+00 (|T^5| = 2.72705122e+00) ==> Suspected discontinuity encountered at r=1.57999754e+00 (|T^5| = 2.39329505e+00) ==> Suspected discontinuity encountered at r=1.58999754e+00 (|T^5| = 2.12502932e+00) ==> Suspected discontinuity encountered at r=1.59999754e+00 (|T^5| = 1.86447848e+00) ==> Suspected discontinuity encountered at r=1.60999754e+00 (|T^5| = 1.64688171e+00) ==> Suspected discontinuity encountered at r=1.61999754e+00 (|T^5| = 1.46003984e+00) ==> Suspected discontinuity encountered at r=1.62999754e+00 (|T^5| = 1.28768524e+00) ==> Suspected discontinuity encountered at r=1.63999754e+00 (|T^5| = 1.14245823e+00) ==> Suspected discontinuity encountered at r=1.64999754e+00 (|T^5| = 1.00980856e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--Lu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.07999657e+00 -1.96542901e+00 34 68 none Cutoff separation: 1.09758500e+01 -1.51570401e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.51570401e-12 yes 1st-Deriv 1.04974781e-03 ** NO ** 2nd-Deriv -6.69210833e-04 ** NO ** 3rd-Deriv 4.87437606e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.54000,10.97585] at 944 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlLu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlLu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlLu.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlLu.dat") ==> Suspected discontinuity encountered at r=1.55999829e+00 (|T^5| = 9.42406801e+00) ==> Suspected discontinuity encountered at r=1.56999829e+00 (|T^5| = 8.25481350e+00) ==> Suspected discontinuity encountered at r=1.57999829e+00 (|T^5| = 7.30135859e+00) ==> Suspected discontinuity encountered at r=1.58999829e+00 (|T^5| = 6.43943463e+00) ==> Suspected discontinuity encountered at r=1.59999829e+00 (|T^5| = 5.66521367e+00) ==> Suspected discontinuity encountered at r=1.60999829e+00 (|T^5| = 5.01323982e+00) ==> Suspected discontinuity encountered at r=1.61999829e+00 (|T^5| = 4.43462396e+00) ==> Suspected discontinuity encountered at r=1.62999829e+00 (|T^5| = 3.91231260e+00) ==> Suspected discontinuity encountered at r=1.63999829e+00 (|T^5| = 3.47172522e+00) ==> Suspected discontinuity encountered at r=1.64999829e+00 (|T^5| = 3.06355635e+00) ==> Suspected discontinuity encountered at r=1.65999829e+00 (|T^5| = 2.73710221e+00) ==> Suspected discontinuity encountered at r=1.66999829e+00 (|T^5| = 2.40148410e+00) ==> Suspected discontinuity encountered at r=1.67999829e+00 (|T^5| = 2.14952246e+00) ==> Suspected discontinuity encountered at r=1.68999829e+00 (|T^5| = 1.90550151e+00) ==> Suspected discontinuity encountered at r=1.69999829e+00 (|T^5| = 1.67969202e+00) ==> Suspected discontinuity encountered at r=1.70999829e+00 (|T^5| = 1.54888436e+00) ==> Suspected discontinuity encountered at r=1.71999829e+00 (|T^5| = 1.28991580e+00) ==> Suspected discontinuity encountered at r=1.72999829e+00 (|T^5| = 1.22101956e+00) ==> Suspected discontinuity encountered at r=1.73999829e+00 (|T^5| = 1.05201981e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--Lv ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.95999976e+00 -2.14662348e+00 34 68 none Cutoff separation: 1.05482500e+01 -9.56392561e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -9.56392561e-12 yes 1st-Deriv 1.19298888e-03 ** NO ** 2nd-Deriv -7.91356423e-04 ** NO ** 3rd-Deriv 5.99771682e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.48000,10.54825] at 907 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlLv.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlLv.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlLv.dat") ==> Suspected discontinuity encountered at r=1.49999988e+00 (|T^5| = 1.10327589e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlLv.dat") ==> Suspected discontinuity encountered at r=1.49999988e+00 (|T^5| = 1.39122741e+01) ==> Suspected discontinuity encountered at r=1.50999988e+00 (|T^5| = 1.22301613e+01) ==> Suspected discontinuity encountered at r=1.51999988e+00 (|T^5| = 1.06866691e+01) ==> Suspected discontinuity encountered at r=1.52999988e+00 (|T^5| = 9.40211335e+00) ==> Suspected discontinuity encountered at r=1.53999988e+00 (|T^5| = 8.22950273e+00) ==> Suspected discontinuity encountered at r=1.54999988e+00 (|T^5| = 7.25682477e+00) ==> Suspected discontinuity encountered at r=1.55999988e+00 (|T^5| = 6.37728990e+00) ==> Suspected discontinuity encountered at r=1.56999988e+00 (|T^5| = 5.60692696e+00) ==> Suspected discontinuity encountered at r=1.57999988e+00 (|T^5| = 4.93665294e+00) ==> Suspected discontinuity encountered at r=1.58999988e+00 (|T^5| = 4.37147078e+00) ==> Suspected discontinuity encountered at r=1.59999988e+00 (|T^5| = 3.84083737e+00) ==> Suspected discontinuity encountered at r=1.60999988e+00 (|T^5| = 3.39414608e+00) ==> Suspected discontinuity encountered at r=1.61999988e+00 (|T^5| = 3.01058484e+00) ==> Suspected discontinuity encountered at r=1.62999988e+00 (|T^5| = 2.64554004e+00) ==> Suspected discontinuity encountered at r=1.63999988e+00 (|T^5| = 2.35749730e+00) ==> Suspected discontinuity encountered at r=1.64999988e+00 (|T^5| = 2.07890996e+00) ==> Suspected discontinuity encountered at r=1.65999988e+00 (|T^5| = 1.84682015e+00) ==> Suspected discontinuity encountered at r=1.66999988e+00 (|T^5| = 1.63581186e+00) ==> Suspected discontinuity encountered at r=1.67999988e+00 (|T^5| = 1.45229315e+00) ==> Suspected discontinuity encountered at r=1.68999988e+00 (|T^5| = 1.29094080e+00) ==> Suspected discontinuity encountered at r=1.69999988e+00 (|T^5| = 1.14625476e+00) ==> Suspected discontinuity encountered at r=1.70999988e+00 (|T^5| = 1.03592325e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--Mc ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.82999621e+00 -2.24621275e+00 34 68 none Cutoff separation: 1.00849500e+01 -3.43984303e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -3.43984303e-12 yes 1st-Deriv 1.30569917e-03 ** NO ** 2nd-Deriv -9.05910986e-04 ** NO ** 3rd-Deriv 7.18134858e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.41500,10.08495] at 867 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlMc.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlMc.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlMc.dat") ==> Suspected discontinuity encountered at r=1.43499811e+00 (|T^5| = 1.55864745e+00) ==> Suspected discontinuity encountered at r=1.44499811e+00 (|T^5| = 1.36651154e+00) ==> Suspected discontinuity encountered at r=1.45499811e+00 (|T^5| = 1.19910510e+00) ==> Suspected discontinuity encountered at r=1.46499811e+00 (|T^5| = 1.05316364e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlMc.dat") ==> Suspected discontinuity encountered at r=1.43499811e+00 (|T^5| = 2.05572133e+01) ==> Suspected discontinuity encountered at r=1.44499811e+00 (|T^5| = 1.79158262e+01) ==> Suspected discontinuity encountered at r=1.45499811e+00 (|T^5| = 1.56400032e+01) ==> Suspected discontinuity encountered at r=1.46499811e+00 (|T^5| = 1.35973547e+01) ==> Suspected discontinuity encountered at r=1.47499811e+00 (|T^5| = 1.19106021e+01) ==> Suspected discontinuity encountered at r=1.48499811e+00 (|T^5| = 1.03784018e+01) ==> Suspected discontinuity encountered at r=1.49499811e+00 (|T^5| = 9.10779322e+00) ==> Suspected discontinuity encountered at r=1.50499811e+00 (|T^5| = 7.94897019e+00) ==> Suspected discontinuity encountered at r=1.51499811e+00 (|T^5| = 6.97929214e+00) ==> Suspected discontinuity encountered at r=1.52499811e+00 (|T^5| = 6.11492338e+00) ==> Suspected discontinuity encountered at r=1.53499811e+00 (|T^5| = 5.37428898e+00) ==> Suspected discontinuity encountered at r=1.54499811e+00 (|T^5| = 4.71130542e+00) ==> Suspected discontinuity encountered at r=1.55499811e+00 (|T^5| = 4.14831132e+00) ==> Suspected discontinuity encountered at r=1.56499811e+00 (|T^5| = 3.65240824e+00) ==> Suspected discontinuity encountered at r=1.57499811e+00 (|T^5| = 3.21247774e+00) ==> Suspected discontinuity encountered at r=1.58499811e+00 (|T^5| = 2.82941263e+00) ==> Suspected discontinuity encountered at r=1.59499811e+00 (|T^5| = 2.50746761e+00) ==> Suspected discontinuity encountered at r=1.60499811e+00 (|T^5| = 2.19463683e+00) ==> Suspected discontinuity encountered at r=1.61499811e+00 (|T^5| = 1.95919554e+00) ==> Suspected discontinuity encountered at r=1.62499811e+00 (|T^5| = 1.71513267e+00) ==> Suspected discontinuity encountered at r=1.63499811e+00 (|T^5| = 1.52570433e+00) ==> Suspected discontinuity encountered at r=1.64499811e+00 (|T^5| = 1.35534061e+00) ==> Suspected discontinuity encountered at r=1.65499811e+00 (|T^5| = 1.18947098e+00) ==> Suspected discontinuity encountered at r=1.66499811e+00 (|T^5| = 1.06365379e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--Md ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.93999749e+00 -1.12435252e+00 34 68 none Cutoff separation: 1.04769500e+01 -5.24788503e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -5.24788503e-12 yes 1st-Deriv 6.29120041e-04 ** NO ** 2nd-Deriv -4.20160089e-04 ** NO ** 3rd-Deriv 3.20607869e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.47000,10.47695] at 901 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlMd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlMd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlMd.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlMd.dat") ==> Suspected discontinuity encountered at r=1.48999875e+00 (|T^5| = 7.68182508e+00) ==> Suspected discontinuity encountered at r=1.49999875e+00 (|T^5| = 6.73251963e+00) ==> Suspected discontinuity encountered at r=1.50999875e+00 (|T^5| = 5.90057170e+00) ==> Suspected discontinuity encountered at r=1.51999875e+00 (|T^5| = 5.16028886e+00) ==> Suspected discontinuity encountered at r=1.52999875e+00 (|T^5| = 4.53225420e+00) ==> Suspected discontinuity encountered at r=1.53999875e+00 (|T^5| = 3.98965930e+00) ==> Suspected discontinuity encountered at r=1.54999875e+00 (|T^5| = 3.48906899e+00) ==> Suspected discontinuity encountered at r=1.55999875e+00 (|T^5| = 3.08445399e+00) ==> Suspected discontinuity encountered at r=1.56999875e+00 (|T^5| = 2.70724878e+00) ==> Suspected discontinuity encountered at r=1.57999875e+00 (|T^5| = 2.38426640e+00) ==> Suspected discontinuity encountered at r=1.58999875e+00 (|T^5| = 2.11248727e+00) ==> Suspected discontinuity encountered at r=1.59999875e+00 (|T^5| = 1.84778581e+00) ==> Suspected discontinuity encountered at r=1.60999875e+00 (|T^5| = 1.64853316e+00) ==> Suspected discontinuity encountered at r=1.61999875e+00 (|T^5| = 1.44120653e+00) ==> Suspected discontinuity encountered at r=1.62999875e+00 (|T^5| = 1.29020868e+00) ==> Suspected discontinuity encountered at r=1.63999875e+00 (|T^5| = 1.13016425e+00) ==> Suspected discontinuity encountered at r=1.64999875e+00 (|T^5| = 1.00732732e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--Mg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.61999480e+00 -4.60218674e-01 32 64 none Cutoff separation: 9.33660000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.88960711e-04 ** NO ** 2nd-Deriv -2.16557768e-04 ** NO ** 3rd-Deriv 1.85386499e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.31000,9.33660] at 803 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlMg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlMg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlMg.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlMg.dat") ==> Suspected discontinuity encountered at r=1.32999740e+00 (|T^5| = 7.59943381e+00) ==> Suspected discontinuity encountered at r=1.33999740e+00 (|T^5| = 6.55308793e+00) ==> Suspected discontinuity encountered at r=1.34999740e+00 (|T^5| = 5.64628552e+00) ==> Suspected discontinuity encountered at r=1.35999740e+00 (|T^5| = 4.87548138e+00) ==> Suspected discontinuity encountered at r=1.36999740e+00 (|T^5| = 4.20802166e+00) ==> Suspected discontinuity encountered at r=1.37999740e+00 (|T^5| = 3.64782105e+00) ==> Suspected discontinuity encountered at r=1.38999740e+00 (|T^5| = 3.15049722e+00) ==> Suspected discontinuity encountered at r=1.39999740e+00 (|T^5| = 2.73756307e+00) ==> Suspected discontinuity encountered at r=1.40999740e+00 (|T^5| = 2.37085525e+00) ==> Suspected discontinuity encountered at r=1.41999740e+00 (|T^5| = 2.06077111e+00) ==> Suspected discontinuity encountered at r=1.42999740e+00 (|T^5| = 1.79195836e+00) ==> Suspected discontinuity encountered at r=1.43999740e+00 (|T^5| = 1.55895638e+00) ==> Suspected discontinuity encountered at r=1.44999740e+00 (|T^5| = 1.35842928e+00) ==> Suspected discontinuity encountered at r=1.45999740e+00 (|T^5| = 1.18274921e+00) ==> Suspected discontinuity encountered at r=1.46999740e+00 (|T^5| = 1.03478597e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--Mn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.59999813e+00 -1.27158861e+00 32 64 none Cutoff separation: 9.26534501e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 8.04538287e-04 ** NO ** 2nd-Deriv -6.07592665e-04 ** NO ** 3rd-Deriv 5.23893304e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.30000,9.26535] at 797 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlMn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlMn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlMn.dat") ==> Suspected discontinuity encountered at r=1.31999906e+00 (|T^5| = 1.55231404e+00) ==> Suspected discontinuity encountered at r=1.32999906e+00 (|T^5| = 1.34548888e+00) ==> Suspected discontinuity encountered at r=1.33999906e+00 (|T^5| = 1.16750683e+00) ==> Suspected discontinuity encountered at r=1.34999906e+00 (|T^5| = 1.01413252e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlMn.dat") ==> Suspected discontinuity encountered at r=1.31999906e+00 (|T^5| = 2.22644125e+01) ==> Suspected discontinuity encountered at r=1.32999906e+00 (|T^5| = 1.91771090e+01) ==> Suspected discontinuity encountered at r=1.33999906e+00 (|T^5| = 1.65036410e+01) ==> Suspected discontinuity encountered at r=1.34999906e+00 (|T^5| = 1.42287131e+01) ==> Suspected discontinuity encountered at r=1.35999906e+00 (|T^5| = 1.22803388e+01) ==> Suspected discontinuity encountered at r=1.36999906e+00 (|T^5| = 1.06223988e+01) ==> Suspected discontinuity encountered at r=1.37999906e+00 (|T^5| = 9.17608119e+00) ==> Suspected discontinuity encountered at r=1.38999906e+00 (|T^5| = 7.95011048e+00) ==> Suspected discontinuity encountered at r=1.39999906e+00 (|T^5| = 6.89286128e+00) ==> Suspected discontinuity encountered at r=1.40999906e+00 (|T^5| = 5.98078762e+00) ==> Suspected discontinuity encountered at r=1.41999906e+00 (|T^5| = 5.18676884e+00) ==> Suspected discontinuity encountered at r=1.42999906e+00 (|T^5| = 4.52345915e+00) ==> Suspected discontinuity encountered at r=1.43999906e+00 (|T^5| = 3.92187209e+00) ==> Suspected discontinuity encountered at r=1.44999906e+00 (|T^5| = 3.42655649e+00) ==> Suspected discontinuity encountered at r=1.45999906e+00 (|T^5| = 2.98224003e+00) ==> Suspected discontinuity encountered at r=1.46999906e+00 (|T^5| = 2.60388586e+00) ==> Suspected discontinuity encountered at r=1.47999906e+00 (|T^5| = 2.27776478e+00) ==> Suspected discontinuity encountered at r=1.48999906e+00 (|T^5| = 1.98392055e+00) ==> Suspected discontinuity encountered at r=1.49999906e+00 (|T^5| = 1.74537815e+00) ==> Suspected discontinuity encountered at r=1.50999906e+00 (|T^5| = 1.52077193e+00) ==> Suspected discontinuity encountered at r=1.51999906e+00 (|T^5| = 1.33709826e+00) ==> Suspected discontinuity encountered at r=1.52999906e+00 (|T^5| = 1.17433089e+00) ==> Suspected discontinuity encountered at r=1.53999906e+00 (|T^5| = 1.02668308e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--Mo ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.74999834e+00 -3.47302237e+00 32 64 none Cutoff separation: 9.79990001e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.07751287e-03 ** NO ** 2nd-Deriv -1.48336440e-03 ** NO ** 3rd-Deriv 1.20933438e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.37500,9.79990] at 843 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlMo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlMo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlMo.dat") ==> Suspected discontinuity encountered at r=1.39499917e+00 (|T^5| = 2.91816832e+00) ==> Suspected discontinuity encountered at r=1.40499917e+00 (|T^5| = 2.54884587e+00) ==> Suspected discontinuity encountered at r=1.41499917e+00 (|T^5| = 2.22835176e+00) ==> Suspected discontinuity encountered at r=1.42499917e+00 (|T^5| = 1.95000909e+00) ==> Suspected discontinuity encountered at r=1.43499917e+00 (|T^5| = 1.70801468e+00) ==> Suspected discontinuity encountered at r=1.44499917e+00 (|T^5| = 1.49744028e+00) ==> Suspected discontinuity encountered at r=1.45499917e+00 (|T^5| = 1.31397731e+00) ==> Suspected discontinuity encountered at r=1.46499917e+00 (|T^5| = 1.15405298e+00) ==> Suspected discontinuity encountered at r=1.47499917e+00 (|T^5| = 1.01447282e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlMo.dat") ==> Suspected discontinuity encountered at r=1.39499917e+00 (|T^5| = 3.95961319e+01) ==> Suspected discontinuity encountered at r=1.40499917e+00 (|T^5| = 3.44716108e+01) ==> Suspected discontinuity encountered at r=1.41499917e+00 (|T^5| = 2.97327117e+01) ==> Suspected discontinuity encountered at r=1.42499917e+00 (|T^5| = 2.60067060e+01) ==> Suspected discontinuity encountered at r=1.43499917e+00 (|T^5| = 2.25031752e+01) ==> Suspected discontinuity encountered at r=1.44499917e+00 (|T^5| = 1.96442446e+01) ==> Suspected discontinuity encountered at r=1.45499917e+00 (|T^5| = 1.71390263e+01) ==> Suspected discontinuity encountered at r=1.46499917e+00 (|T^5| = 1.49107902e+01) ==> Suspected discontinuity encountered at r=1.47499917e+00 (|T^5| = 1.30228328e+01) ==> Suspected discontinuity encountered at r=1.48499917e+00 (|T^5| = 1.14091745e+01) ==> Suspected discontinuity encountered at r=1.49499917e+00 (|T^5| = 9.95300370e+00) ==> Suspected discontinuity encountered at r=1.50499917e+00 (|T^5| = 8.72563133e+00) ==> Suspected discontinuity encountered at r=1.51499917e+00 (|T^5| = 7.64581454e+00) ==> Suspected discontinuity encountered at r=1.52499917e+00 (|T^5| = 6.69500797e+00) ==> Suspected discontinuity encountered at r=1.53499917e+00 (|T^5| = 5.89630890e+00) ==> Suspected discontinuity encountered at r=1.54499917e+00 (|T^5| = 5.15275554e+00) ==> Suspected discontinuity encountered at r=1.55499917e+00 (|T^5| = 4.56087251e+00) ==> Suspected discontinuity encountered at r=1.56499917e+00 (|T^5| = 3.99266499e+00) ==> Suspected discontinuity encountered at r=1.57499917e+00 (|T^5| = 3.51573516e+00) ==> Suspected discontinuity encountered at r=1.58499917e+00 (|T^5| = 3.11419293e+00) ==> Suspected discontinuity encountered at r=1.59499917e+00 (|T^5| = 2.73051142e+00) ==> Suspected discontinuity encountered at r=1.60499917e+00 (|T^5| = 2.42242453e+00) ==> Suspected discontinuity encountered at r=1.61499917e+00 (|T^5| = 2.13039308e+00) ==> Suspected discontinuity encountered at r=1.62499917e+00 (|T^5| = 1.89349693e+00) ==> Suspected discontinuity encountered at r=1.63499917e+00 (|T^5| = 1.66559012e+00) ==> Suspected discontinuity encountered at r=1.64499917e+00 (|T^5| = 1.47667295e+00) ==> Suspected discontinuity encountered at r=1.65499917e+00 (|T^5| = 1.32032348e+00) ==> Suspected discontinuity encountered at r=1.66499917e+00 (|T^5| = 1.15288681e+00) ==> Suspected discontinuity encountered at r=1.67499917e+00 (|T^5| = 1.03371189e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--Mt ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.49999799e+00 -2.99710549e+00 32 64 none Cutoff separation: 8.90898501e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.97212940e-03 ** NO ** 2nd-Deriv -1.54894667e-03 ** NO ** 3rd-Deriv 1.38890381e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.25000,8.90899] at 766 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlMt.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlMt.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlMt.dat") ==> Suspected discontinuity encountered at r=1.26999899e+00 (|T^5| = 4.74779669e+00) ==> Suspected discontinuity encountered at r=1.27999899e+00 (|T^5| = 4.09239995e+00) ==> Suspected discontinuity encountered at r=1.28999899e+00 (|T^5| = 3.53149395e+00) ==> Suspected discontinuity encountered at r=1.29999899e+00 (|T^5| = 3.05094818e+00) ==> Suspected discontinuity encountered at r=1.30999899e+00 (|T^5| = 2.63870788e+00) ==> Suspected discontinuity encountered at r=1.31999899e+00 (|T^5| = 2.28470981e+00) ==> Suspected discontinuity encountered at r=1.32999899e+00 (|T^5| = 1.98031436e+00) ==> Suspected discontinuity encountered at r=1.33999899e+00 (|T^5| = 1.71832426e+00) ==> Suspected discontinuity encountered at r=1.34999899e+00 (|T^5| = 1.49254614e+00) ==> Suspected discontinuity encountered at r=1.35999899e+00 (|T^5| = 1.29779907e+00) ==> Suspected discontinuity encountered at r=1.36999899e+00 (|T^5| = 1.12956665e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlMt.dat") ==> Suspected discontinuity encountered at r=1.26999899e+00 (|T^5| = 7.08032892e+01) ==> Suspected discontinuity encountered at r=1.27999899e+00 (|T^5| = 6.05389859e+01) ==> Suspected discontinuity encountered at r=1.28999899e+00 (|T^5| = 5.18812678e+01) ==> Suspected discontinuity encountered at r=1.29999899e+00 (|T^5| = 4.44433009e+01) ==> Suspected discontinuity encountered at r=1.30999899e+00 (|T^5| = 3.81668216e+01) ==> Suspected discontinuity encountered at r=1.31999899e+00 (|T^5| = 3.27759579e+01) ==> Suspected discontinuity encountered at r=1.32999899e+00 (|T^5| = 2.82227158e+01) ==> Suspected discontinuity encountered at r=1.33999899e+00 (|T^5| = 2.42876645e+01) ==> Suspected discontinuity encountered at r=1.34999899e+00 (|T^5| = 2.09477343e+01) ==> Suspected discontinuity encountered at r=1.35999899e+00 (|T^5| = 1.80801138e+01) ==> Suspected discontinuity encountered at r=1.36999899e+00 (|T^5| = 1.56268332e+01) ==> Suspected discontinuity encountered at r=1.37999899e+00 (|T^5| = 1.35100658e+01) ==> Suspected discontinuity encountered at r=1.38999899e+00 (|T^5| = 1.16992897e+01) ==> Suspected discontinuity encountered at r=1.39999899e+00 (|T^5| = 1.01483451e+01) ==> Suspected discontinuity encountered at r=1.40999899e+00 (|T^5| = 8.79358623e+00) ==> Suspected discontinuity encountered at r=1.41999899e+00 (|T^5| = 7.64952453e+00) ==> Suspected discontinuity encountered at r=1.42999899e+00 (|T^5| = 6.64381860e+00) ==> Suspected discontinuity encountered at r=1.43999899e+00 (|T^5| = 5.77505520e+00) ==> Suspected discontinuity encountered at r=1.44999899e+00 (|T^5| = 5.04998127e+00) ==> Suspected discontinuity encountered at r=1.45999899e+00 (|T^5| = 4.37982405e+00) ==> Suspected discontinuity encountered at r=1.46999899e+00 (|T^5| = 3.83778194e+00) ==> Suspected discontinuity encountered at r=1.47999899e+00 (|T^5| = 3.35209638e+00) ==> Suspected discontinuity encountered at r=1.48999899e+00 (|T^5| = 2.91618581e+00) ==> Suspected discontinuity encountered at r=1.49999899e+00 (|T^5| = 2.57215834e+00) ==> Suspected discontinuity encountered at r=1.50999899e+00 (|T^5| = 2.23566189e+00) ==> Suspected discontinuity encountered at r=1.51999899e+00 (|T^5| = 1.96980279e+00) ==> Suspected discontinuity encountered at r=1.52999899e+00 (|T^5| = 1.72522586e+00) ==> Suspected discontinuity encountered at r=1.53999899e+00 (|T^5| = 1.51522776e+00) ==> Suspected discontinuity encountered at r=1.54999899e+00 (|T^5| = 1.32890689e+00) ==> Suspected discontinuity encountered at r=1.55999899e+00 (|T^5| = 1.17421755e+00) ==> Suspected discontinuity encountered at r=1.56999899e+00 (|T^5| = 1.02983536e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--N ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.91999940e+00 -5.12741230e+00 31 62 none Cutoff separation: 6.84209999e+00 -2.31997858e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -2.31997858e-11 yes 1st-Deriv 4.39311154e-03 ** NO ** 2nd-Deriv -4.49261250e-03 ** NO ** 3rd-Deriv 5.24932904e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [0.96000,6.84210] at 589 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlN.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlN.dat") ==> Suspected discontinuity encountered at r=9.79999698e-01 (|T^5| = 2.52623988e+00) ==> Suspected discontinuity encountered at r=9.89999698e-01 (|T^5| = 2.10576556e+00) ==> Suspected discontinuity encountered at r=9.99999698e-01 (|T^5| = 1.75847050e+00) ==> Suspected discontinuity encountered at r=1.00999970e+00 (|T^5| = 1.47107238e+00) ==> Suspected discontinuity encountered at r=1.01999970e+00 (|T^5| = 1.23279683e+00) ==> Suspected discontinuity encountered at r=1.02999970e+00 (|T^5| = 1.03488631e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlN.dat") ==> Suspected discontinuity encountered at r=9.79999698e-01 (|T^5| = 4.62221700e+01) ==> Suspected discontinuity encountered at r=9.89999698e-01 (|T^5| = 3.81421178e+01) ==> Suspected discontinuity encountered at r=9.99999698e-01 (|T^5| = 3.15350298e+01) ==> Suspected discontinuity encountered at r=1.00999970e+00 (|T^5| = 2.61215673e+01) ==> Suspected discontinuity encountered at r=1.01999970e+00 (|T^5| = 2.16773903e+01) ==> Suspected discontinuity encountered at r=1.02999970e+00 (|T^5| = 1.80219049e+01) ==> Suspected discontinuity encountered at r=1.03999970e+00 (|T^5| = 1.50094320e+01) ==> Suspected discontinuity encountered at r=1.04999970e+00 (|T^5| = 1.25223326e+01) ==> Suspected discontinuity encountered at r=1.05999970e+00 (|T^5| = 1.04651614e+01) ==> Suspected discontinuity encountered at r=1.06999970e+00 (|T^5| = 8.76064026e+00) ==> Suspected discontinuity encountered at r=1.07999970e+00 (|T^5| = 7.34577937e+00) ==> Suspected discontinuity encountered at r=1.08999970e+00 (|T^5| = 6.16938011e+00) ==> Suspected discontinuity encountered at r=1.09999970e+00 (|T^5| = 5.18960299e+00) ==> Suspected discontinuity encountered at r=1.10999970e+00 (|T^5| = 4.37218766e+00) ==> Suspected discontinuity encountered at r=1.11999970e+00 (|T^5| = 3.68918397e+00) ==> Suspected discontinuity encountered at r=1.12999970e+00 (|T^5| = 3.11752888e+00) ==> Suspected discontinuity encountered at r=1.13999970e+00 (|T^5| = 2.63833704e+00) ==> Suspected discontinuity encountered at r=1.14999970e+00 (|T^5| = 2.23605025e+00) ==> Suspected discontinuity encountered at r=1.15999970e+00 (|T^5| = 1.89777908e+00) ==> Suspected discontinuity encountered at r=1.16999970e+00 (|T^5| = 1.61294406e+00) ==> Suspected discontinuity encountered at r=1.17999970e+00 (|T^5| = 1.37274871e+00) ==> Suspected discontinuity encountered at r=1.18999970e+00 (|T^5| = 1.16988463e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlN.dat") ==> Suspected discontinuity encountered at r=9.79999698e-01 (|T^5| = 8.92673805e+02) ==> Suspected discontinuity encountered at r=9.89999698e-01 (|T^5| = 7.29143107e+02) ==> Suspected discontinuity encountered at r=9.99999698e-01 (|T^5| = 5.96991928e+02) ==> Suspected discontinuity encountered at r=1.00999970e+00 (|T^5| = 4.89487192e+02) ==> Suspected discontinuity encountered at r=1.01999970e+00 (|T^5| = 4.02346193e+02) ==> Suspected discontinuity encountered at r=1.02999970e+00 (|T^5| = 3.31206775e+02) ==> Suspected discontinuity encountered at r=1.03999970e+00 (|T^5| = 2.73246421e+02) ==> Suspected discontinuity encountered at r=1.04999970e+00 (|T^5| = 2.25796724e+02) ==> Suspected discontinuity encountered at r=1.05999970e+00 (|T^5| = 1.86915802e+02) ==> Suspected discontinuity encountered at r=1.06999970e+00 (|T^5| = 1.55059808e+02) ==> Suspected discontinuity encountered at r=1.07999970e+00 (|T^5| = 1.28770143e+02) ==> Suspected discontinuity encountered at r=1.08999970e+00 (|T^5| = 1.07198084e+02) ==> Suspected discontinuity encountered at r=1.09999970e+00 (|T^5| = 8.93451447e+01) ==> Suspected discontinuity encountered at r=1.10999970e+00 (|T^5| = 7.46061754e+01) ==> Suspected discontinuity encountered at r=1.11999970e+00 (|T^5| = 6.23768861e+01) ==> Suspected discontinuity encountered at r=1.12999970e+00 (|T^5| = 5.22754294e+01) ==> Suspected discontinuity encountered at r=1.13999970e+00 (|T^5| = 4.38247910e+01) ==> Suspected discontinuity encountered at r=1.14999970e+00 (|T^5| = 3.68410811e+01) ==> Suspected discontinuity encountered at r=1.15999970e+00 (|T^5| = 3.10014479e+01) ==> Suspected discontinuity encountered at r=1.16999970e+00 (|T^5| = 2.61073223e+01) ==> Suspected discontinuity encountered at r=1.17999970e+00 (|T^5| = 2.20531776e+01) ==> Suspected discontinuity encountered at r=1.18999970e+00 (|T^5| = 1.86258312e+01) ==> Suspected discontinuity encountered at r=1.19999970e+00 (|T^5| = 1.57652190e+01) ==> Suspected discontinuity encountered at r=1.20999970e+00 (|T^5| = 1.33619308e+01) ==> Suspected discontinuity encountered at r=1.21999970e+00 (|T^5| = 1.13386488e+01) ==> Suspected discontinuity encountered at r=1.22999970e+00 (|T^5| = 9.63745923e+00) ==> Suspected discontinuity encountered at r=1.23999970e+00 (|T^5| = 8.19285727e+00) ==> Suspected discontinuity encountered at r=1.24999970e+00 (|T^5| = 6.98934140e+00) ==> Suspected discontinuity encountered at r=1.25999970e+00 (|T^5| = 5.95503970e+00) ==> Suspected discontinuity encountered at r=1.26999970e+00 (|T^5| = 5.09163371e+00) ==> Suspected discontinuity encountered at r=1.27999970e+00 (|T^5| = 4.34783517e+00) ==> Suspected discontinuity encountered at r=1.28999970e+00 (|T^5| = 3.72970000e+00) ==> Suspected discontinuity encountered at r=1.29999970e+00 (|T^5| = 3.19096196e+00) ==> Suspected discontinuity encountered at r=1.30999970e+00 (|T^5| = 2.74238069e+00) ==> Suspected discontinuity encountered at r=1.31999970e+00 (|T^5| = 2.35516178e+00) ==> Suspected discontinuity encountered at r=1.32999970e+00 (|T^5| = 2.02489530e+00) ==> Suspected discontinuity encountered at r=1.33999970e+00 (|T^5| = 1.74475278e+00) ==> Suspected discontinuity encountered at r=1.34999970e+00 (|T^5| = 1.50375459e+00) ==> Suspected discontinuity encountered at r=1.35999970e+00 (|T^5| = 1.29848736e+00) ==> Suspected discontinuity encountered at r=1.36999970e+00 (|T^5| = 1.12035540e+00) ==> Suspected discontinuity encountered at r=6.80999970e+00 (|T^5| = 1.20307128e+02) ----------------------------------------------------------------------------------------------------- DIMER Al--Na ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.86999515e+00 -1.40919190e+00 34 68 none Cutoff separation: 1.02275000e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 8.07725852e-04 ** NO ** 2nd-Deriv -5.52606217e-04 ** NO ** 3rd-Deriv 4.31858355e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.43500,10.22750] at 880 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlNa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlNa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlNa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlNa.dat") ==> Suspected discontinuity encountered at r=1.45499757e+00 (|T^5| = 1.16094472e+01) ==> Suspected discontinuity encountered at r=1.46499757e+00 (|T^5| = 1.01091311e+01) ==> Suspected discontinuity encountered at r=1.47499757e+00 (|T^5| = 8.82680272e+00) ==> Suspected discontinuity encountered at r=1.48499757e+00 (|T^5| = 7.73405182e+00) ==> Suspected discontinuity encountered at r=1.49499757e+00 (|T^5| = 6.72718362e+00) ==> Suspected discontinuity encountered at r=1.50499757e+00 (|T^5| = 5.92687936e+00) ==> Suspected discontinuity encountered at r=1.51499757e+00 (|T^5| = 5.17667159e+00) ==> Suspected discontinuity encountered at r=1.52499757e+00 (|T^5| = 4.53500200e+00) ==> Suspected discontinuity encountered at r=1.53499757e+00 (|T^5| = 3.99177335e+00) ==> Suspected discontinuity encountered at r=1.54499757e+00 (|T^5| = 3.50376556e+00) ==> Suspected discontinuity encountered at r=1.55499757e+00 (|T^5| = 3.07545309e+00) ==> Suspected discontinuity encountered at r=1.56499757e+00 (|T^5| = 2.71271778e+00) ==> Suspected discontinuity encountered at r=1.57499757e+00 (|T^5| = 2.38395761e+00) ==> Suspected discontinuity encountered at r=1.58499757e+00 (|T^5| = 2.10562355e+00) ==> Suspected discontinuity encountered at r=1.59499757e+00 (|T^5| = 1.85466804e+00) ==> Suspected discontinuity encountered at r=1.60499757e+00 (|T^5| = 1.63790625e+00) ==> Suspected discontinuity encountered at r=1.61499757e+00 (|T^5| = 1.44488993e+00) ==> Suspected discontinuity encountered at r=1.62499757e+00 (|T^5| = 1.28447889e+00) ==> Suspected discontinuity encountered at r=1.63499757e+00 (|T^5| = 1.12412163e+00) ==> Suspected discontinuity encountered at r=1.64499757e+00 (|T^5| = 1.01068806e+00) ==> Suspected discontinuity encountered at r=1.01949976e+01 (|T^5| = 1.56308531e+01) ----------------------------------------------------------------------------------------------------- DIMER Al--Nb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.84999849e+00 -3.77185044e+00 34 68 none Cutoff separation: 1.01562500e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.17711744e-03 ** NO ** 2nd-Deriv -1.49992257e-03 ** NO ** 3rd-Deriv 1.18042330e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.42500,10.15625] at 874 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlNb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlNb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlNb.dat") ==> Suspected discontinuity encountered at r=1.44499924e+00 (|T^5| = 2.49707652e+00) ==> Suspected discontinuity encountered at r=1.45499924e+00 (|T^5| = 2.19116191e+00) ==> Suspected discontinuity encountered at r=1.46499924e+00 (|T^5| = 1.92449321e+00) ==> Suspected discontinuity encountered at r=1.47499924e+00 (|T^5| = 1.69173594e+00) ==> Suspected discontinuity encountered at r=1.48499924e+00 (|T^5| = 1.48843173e+00) ==> Suspected discontinuity encountered at r=1.49499924e+00 (|T^5| = 1.31066190e+00) ==> Suspected discontinuity encountered at r=1.50499924e+00 (|T^5| = 1.15513588e+00) ==> Suspected discontinuity encountered at r=1.51499924e+00 (|T^5| = 1.01885568e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlNb.dat") ==> Suspected discontinuity encountered at r=1.44499924e+00 (|T^5| = 3.27311696e+01) ==> Suspected discontinuity encountered at r=1.45499924e+00 (|T^5| = 2.85700167e+01) ==> Suspected discontinuity encountered at r=1.46499924e+00 (|T^5| = 2.48458198e+01) ==> Suspected discontinuity encountered at r=1.47499924e+00 (|T^5| = 2.17732776e+01) ==> Suspected discontinuity encountered at r=1.48499924e+00 (|T^5| = 1.89872747e+01) ==> Suspected discontinuity encountered at r=1.49499924e+00 (|T^5| = 1.65838639e+01) ==> Suspected discontinuity encountered at r=1.50499924e+00 (|T^5| = 1.45880437e+01) ==> Suspected discontinuity encountered at r=1.51499924e+00 (|T^5| = 1.27077839e+01) ==> Suspected discontinuity encountered at r=1.52499924e+00 (|T^5| = 1.12064386e+01) ==> Suspected discontinuity encountered at r=1.53499924e+00 (|T^5| = 9.79231973e+00) ==> Suspected discontinuity encountered at r=1.54499924e+00 (|T^5| = 8.62665495e+00) ==> Suspected discontinuity encountered at r=1.55499924e+00 (|T^5| = 7.58569365e+00) ==> Suspected discontinuity encountered at r=1.56499924e+00 (|T^5| = 6.65215105e+00) ==> Suspected discontinuity encountered at r=1.57499924e+00 (|T^5| = 5.89494888e+00) ==> Suspected discontinuity encountered at r=1.58499924e+00 (|T^5| = 5.15172627e+00) ==> Suspected discontinuity encountered at r=1.59499924e+00 (|T^5| = 4.58842686e+00) ==> Suspected discontinuity encountered at r=1.60499924e+00 (|T^5| = 4.01747617e+00) ==> Suspected discontinuity encountered at r=1.61499924e+00 (|T^5| = 3.56499783e+00) ==> Suspected discontinuity encountered at r=1.62499924e+00 (|T^5| = 3.14801194e+00) ==> Suspected discontinuity encountered at r=1.63499924e+00 (|T^5| = 2.78647707e+00) ==> Suspected discontinuity encountered at r=1.64499924e+00 (|T^5| = 2.46564343e+00) ==> Suspected discontinuity encountered at r=1.65499924e+00 (|T^5| = 2.18311133e+00) ==> Suspected discontinuity encountered at r=1.66499924e+00 (|T^5| = 1.94344194e+00) ==> Suspected discontinuity encountered at r=1.67499924e+00 (|T^5| = 1.71668582e+00) ==> Suspected discontinuity encountered at r=1.68499924e+00 (|T^5| = 1.52402628e+00) ==> Suspected discontinuity encountered at r=1.69499924e+00 (|T^5| = 1.35511825e+00) ==> Suspected discontinuity encountered at r=1.70499924e+00 (|T^5| = 1.22548069e+00) ==> Suspected discontinuity encountered at r=1.71499924e+00 (|T^5| = 1.05569886e+00) ==> Suspected discontinuity encountered at r=1.01249992e+01 (|T^5| = 2.32773698e+01) ----------------------------------------------------------------------------------------------------- DIMER Al--Nd ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.21999565e+00 -1.48632523e+00 34 68 none Cutoff separation: 1.14748000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 7.59316717e-04 ** NO ** 2nd-Deriv -4.63019462e-04 ** NO ** 3rd-Deriv 3.22505685e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.61000,11.47480] at 987 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlNd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlNd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlNd.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlNd.dat") ==> Suspected discontinuity encountered at r=1.62999783e+00 (|T^5| = 5.06836008e+00) ==> Suspected discontinuity encountered at r=1.63999783e+00 (|T^5| = 4.46326309e+00) ==> Suspected discontinuity encountered at r=1.64999783e+00 (|T^5| = 3.96937807e+00) ==> Suspected discontinuity encountered at r=1.65999783e+00 (|T^5| = 3.49370764e+00) ==> Suspected discontinuity encountered at r=1.66999783e+00 (|T^5| = 3.13024375e+00) ==> Suspected discontinuity encountered at r=1.67999783e+00 (|T^5| = 2.76433968e+00) ==> Suspected discontinuity encountered at r=1.68999783e+00 (|T^5| = 2.44260921e+00) ==> Suspected discontinuity encountered at r=1.69999783e+00 (|T^5| = 2.18096755e+00) ==> Suspected discontinuity encountered at r=1.70999783e+00 (|T^5| = 1.99113132e+00) ==> Suspected discontinuity encountered at r=1.71999783e+00 (|T^5| = 1.66292563e+00) ==> Suspected discontinuity encountered at r=1.72999783e+00 (|T^5| = 1.57515920e+00) ==> Suspected discontinuity encountered at r=1.73999783e+00 (|T^5| = 1.36171811e+00) ==> Suspected discontinuity encountered at r=1.74999783e+00 (|T^5| = 1.22989287e+00) ==> Suspected discontinuity encountered at r=1.75999783e+00 (|T^5| = 1.08818715e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--Ne ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.78999584e+00 -9.91483252e-02 30 60 none Cutoff separation: 6.37883500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 9.11173387e-05 ** NO ** 2nd-Deriv -9.99520224e-05 ** NO ** 3rd-Deriv 1.25184901e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [0.89500,6.37884] at 549 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlNe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlNe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlNe.dat") ==> Suspected discontinuity encountered at r=9.14997922e-01 (|T^5| = 1.41156942e+00) ==> Suspected discontinuity encountered at r=9.24997922e-01 (|T^5| = 1.14915855e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlNe.dat") ==> Suspected discontinuity encountered at r=9.14997922e-01 (|T^5| = 2.91915251e+01) ==> Suspected discontinuity encountered at r=9.24997922e-01 (|T^5| = 2.35077091e+01) ==> Suspected discontinuity encountered at r=9.34997922e-01 (|T^5| = 1.89766063e+01) ==> Suspected discontinuity encountered at r=9.44997922e-01 (|T^5| = 1.53532084e+01) ==> Suspected discontinuity encountered at r=9.54997922e-01 (|T^5| = 1.24483479e+01) ==> Suspected discontinuity encountered at r=9.64997922e-01 (|T^5| = 1.01163545e+01) ==> Suspected discontinuity encountered at r=9.74997922e-01 (|T^5| = 8.23733428e+00) ==> Suspected discontinuity encountered at r=9.84997922e-01 (|T^5| = 6.72306380e+00) ==> Suspected discontinuity encountered at r=9.94997922e-01 (|T^5| = 5.49655344e+00) ==> Suspected discontinuity encountered at r=1.00499792e+00 (|T^5| = 4.50401840e+00) ==> Suspected discontinuity encountered at r=1.01499792e+00 (|T^5| = 3.69779446e+00) ==> Suspected discontinuity encountered at r=1.02499792e+00 (|T^5| = 3.04118811e+00) ==> Suspected discontinuity encountered at r=1.03499792e+00 (|T^5| = 2.50655602e+00) ==> Suspected discontinuity encountered at r=1.04499792e+00 (|T^5| = 2.06908734e+00) ==> Suspected discontinuity encountered at r=1.05499792e+00 (|T^5| = 1.71195668e+00) ==> Suspected discontinuity encountered at r=1.06499792e+00 (|T^5| = 1.41784638e+00) ==> Suspected discontinuity encountered at r=1.07499792e+00 (|T^5| = 1.17732802e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--Nh ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.56999472e+00 -1.18318716e+00 32 64 none Cutoff separation: 9.15844000e+00 -2.33781744e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -2.33781744e-12 yes 1st-Deriv 7.57337834e-04 ** NO ** 2nd-Deriv -5.78607821e-04 ** NO ** 3rd-Deriv 5.05076364e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.28500,9.15844] at 788 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlNh.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlNh.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlNh.dat") ==> Suspected discontinuity encountered at r=1.30499736e+00 (|T^5| = 1.56024043e+00) ==> Suspected discontinuity encountered at r=1.31499736e+00 (|T^5| = 1.35021128e+00) ==> Suspected discontinuity encountered at r=1.32499736e+00 (|T^5| = 1.16966718e+00) ==> Suspected discontinuity encountered at r=1.33499736e+00 (|T^5| = 1.01443296e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlNh.dat") ==> Suspected discontinuity encountered at r=1.30499736e+00 (|T^5| = 2.26490840e+01) ==> Suspected discontinuity encountered at r=1.31499736e+00 (|T^5| = 1.94445941e+01) ==> Suspected discontinuity encountered at r=1.32499736e+00 (|T^5| = 1.67282392e+01) ==> Suspected discontinuity encountered at r=1.33499736e+00 (|T^5| = 1.43913770e+01) ==> Suspected discontinuity encountered at r=1.34499736e+00 (|T^5| = 1.24092750e+01) ==> Suspected discontinuity encountered at r=1.35499736e+00 (|T^5| = 1.06963443e+01) ==> Suspected discontinuity encountered at r=1.36499736e+00 (|T^5| = 9.24107897e+00) ==> Suspected discontinuity encountered at r=1.37499736e+00 (|T^5| = 8.00102692e+00) ==> Suspected discontinuity encountered at r=1.38499736e+00 (|T^5| = 6.89627522e+00) ==> Suspected discontinuity encountered at r=1.39499736e+00 (|T^5| = 6.01057051e+00) ==> Suspected discontinuity encountered at r=1.40499736e+00 (|T^5| = 5.18115759e+00) ==> Suspected discontinuity encountered at r=1.41499736e+00 (|T^5| = 4.51550024e+00) ==> Suspected discontinuity encountered at r=1.42499736e+00 (|T^5| = 3.91855183e+00) ==> Suspected discontinuity encountered at r=1.43499736e+00 (|T^5| = 3.41016625e+00) ==> Suspected discontinuity encountered at r=1.44499736e+00 (|T^5| = 2.96390748e+00) ==> Suspected discontinuity encountered at r=1.45499736e+00 (|T^5| = 2.59147854e+00) ==> Suspected discontinuity encountered at r=1.46499736e+00 (|T^5| = 2.25263731e+00) ==> Suspected discontinuity encountered at r=1.47499736e+00 (|T^5| = 1.97096911e+00) ==> Suspected discontinuity encountered at r=1.48499736e+00 (|T^5| = 1.72323325e+00) ==> Suspected discontinuity encountered at r=1.49499736e+00 (|T^5| = 1.50250414e+00) ==> Suspected discontinuity encountered at r=1.50499736e+00 (|T^5| = 1.32092948e+00) ==> Suspected discontinuity encountered at r=1.51499736e+00 (|T^5| = 1.15274370e+00) ==> Suspected discontinuity encountered at r=1.52499736e+00 (|T^5| = 1.01658149e+00) ==> Suspected discontinuity encountered at r=9.12499736e+00 (|T^5| = 3.24117038e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--Ni ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.44999791e+00 -2.36535281e+00 32 64 none Cutoff separation: 8.73081000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.58818727e-03 ** NO ** 2nd-Deriv -1.27283727e-03 ** NO ** 3rd-Deriv 1.16522357e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.22500,8.73081] at 751 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlNi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlNi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlNi.dat") ==> Suspected discontinuity encountered at r=1.24499896e+00 (|T^5| = 4.28440186e+00) ==> Suspected discontinuity encountered at r=1.25499896e+00 (|T^5| = 3.68199926e+00) ==> Suspected discontinuity encountered at r=1.26499896e+00 (|T^5| = 3.16811717e+00) ==> Suspected discontinuity encountered at r=1.27499896e+00 (|T^5| = 2.72916198e+00) ==> Suspected discontinuity encountered at r=1.28499896e+00 (|T^5| = 2.35374985e+00) ==> Suspected discontinuity encountered at r=1.29499896e+00 (|T^5| = 2.03229880e+00) ==> Suspected discontinuity encountered at r=1.30499896e+00 (|T^5| = 1.75671039e+00) ==> Suspected discontinuity encountered at r=1.31499896e+00 (|T^5| = 1.52020342e+00) ==> Suspected discontinuity encountered at r=1.32499896e+00 (|T^5| = 1.31694378e+00) ==> Suspected discontinuity encountered at r=1.33499896e+00 (|T^5| = 1.14209358e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlNi.dat") ==> Suspected discontinuity encountered at r=1.24499896e+00 (|T^5| = 6.51313956e+01) ==> Suspected discontinuity encountered at r=1.25499896e+00 (|T^5| = 5.56127228e+01) ==> Suspected discontinuity encountered at r=1.26499896e+00 (|T^5| = 4.74115932e+01) ==> Suspected discontinuity encountered at r=1.27499896e+00 (|T^5| = 4.05433141e+01) ==> Suspected discontinuity encountered at r=1.28499896e+00 (|T^5| = 3.47231549e+01) ==> Suspected discontinuity encountered at r=1.29499896e+00 (|T^5| = 2.97035128e+01) ==> Suspected discontinuity encountered at r=1.30499896e+00 (|T^5| = 2.55061597e+01) ==> Suspected discontinuity encountered at r=1.31499896e+00 (|T^5| = 2.19125273e+01) ==> Suspected discontinuity encountered at r=1.32499896e+00 (|T^5| = 1.88165270e+01) ==> Suspected discontinuity encountered at r=1.33499896e+00 (|T^5| = 1.62176036e+01) ==> Suspected discontinuity encountered at r=1.34499896e+00 (|T^5| = 1.39671885e+01) ==> Suspected discontinuity encountered at r=1.35499896e+00 (|T^5| = 1.20417865e+01) ==> Suspected discontinuity encountered at r=1.36499896e+00 (|T^5| = 1.04175280e+01) ==> Suspected discontinuity encountered at r=1.37499896e+00 (|T^5| = 8.98261789e+00) ==> Suspected discontinuity encountered at r=1.38499896e+00 (|T^5| = 7.79954342e+00) ==> Suspected discontinuity encountered at r=1.39499896e+00 (|T^5| = 6.73532989e+00) ==> Suspected discontinuity encountered at r=1.40499896e+00 (|T^5| = 5.85093201e+00) ==> Suspected discontinuity encountered at r=1.41499896e+00 (|T^5| = 5.08351347e+00) ==> Suspected discontinuity encountered at r=1.42499896e+00 (|T^5| = 4.40530482e+00) ==> Suspected discontinuity encountered at r=1.43499896e+00 (|T^5| = 3.84264842e+00) ==> Suspected discontinuity encountered at r=1.44499896e+00 (|T^5| = 3.33879510e+00) ==> Suspected discontinuity encountered at r=1.45499896e+00 (|T^5| = 2.91212656e+00) ==> Suspected discontinuity encountered at r=1.46499896e+00 (|T^5| = 2.54302829e+00) ==> Suspected discontinuity encountered at r=1.47499896e+00 (|T^5| = 2.21269299e+00) ==> Suspected discontinuity encountered at r=1.48499896e+00 (|T^5| = 1.94365531e+00) ==> Suspected discontinuity encountered at r=1.49499896e+00 (|T^5| = 1.68938474e+00) ==> Suspected discontinuity encountered at r=1.50499896e+00 (|T^5| = 1.48863156e+00) ==> Suspected discontinuity encountered at r=1.51499896e+00 (|T^5| = 1.29779289e+00) ==> Suspected discontinuity encountered at r=1.52499896e+00 (|T^5| = 1.14089785e+00) ==> Suspected discontinuity encountered at r=1.53499896e+00 (|T^5| = 1.00177968e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--No ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.96999530e+00 -5.62431888e-01 34 68 none Cutoff separation: 1.05839000e+01 -2.50476896e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -2.50476896e-12 yes 1st-Deriv 3.11514137e-04 ** NO ** 2nd-Deriv -2.05943546e-04 ** NO ** 3rd-Deriv 1.55559560e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.48500,10.58390] at 910 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlNo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlNo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlNo.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlNo.dat") ==> Suspected discontinuity encountered at r=1.50499765e+00 (|T^5| = 3.55625483e+00) ==> Suspected discontinuity encountered at r=1.51499765e+00 (|T^5| = 3.12187313e+00) ==> Suspected discontinuity encountered at r=1.52499765e+00 (|T^5| = 2.73403175e+00) ==> Suspected discontinuity encountered at r=1.53499765e+00 (|T^5| = 2.39955740e+00) ==> Suspected discontinuity encountered at r=1.54499765e+00 (|T^5| = 2.10767862e+00) ==> Suspected discontinuity encountered at r=1.55499765e+00 (|T^5| = 1.85616048e+00) ==> Suspected discontinuity encountered at r=1.56499765e+00 (|T^5| = 1.63184744e+00) ==> Suspected discontinuity encountered at r=1.57499765e+00 (|T^5| = 1.43405773e+00) ==> Suspected discontinuity encountered at r=1.58499765e+00 (|T^5| = 1.26842691e+00) ==> Suspected discontinuity encountered at r=1.59499765e+00 (|T^5| = 1.11790901e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--Np ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.10999998e+00 -2.80411031e+00 33 66 none Cutoff separation: 1.10828000e+01 -3.51850623e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -3.51850623e-12 yes 1st-Deriv 1.48321564e-03 ** NO ** 2nd-Deriv -9.36420585e-04 ** NO ** 3rd-Deriv 6.75485004e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.55500,11.08280] at 953 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlNp.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlNp.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlNp.dat") ==> Suspected discontinuity encountered at r=1.57499999e+00 (|T^5| = 1.03489250e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlNp.dat") ==> Suspected discontinuity encountered at r=1.57499999e+00 (|T^5| = 1.23962276e+01) ==> Suspected discontinuity encountered at r=1.58499999e+00 (|T^5| = 1.10446143e+01) ==> Suspected discontinuity encountered at r=1.59499999e+00 (|T^5| = 9.62501837e+00) ==> Suspected discontinuity encountered at r=1.60499999e+00 (|T^5| = 8.56972826e+00) ==> Suspected discontinuity encountered at r=1.61499999e+00 (|T^5| = 7.55479013e+00) ==> Suspected discontinuity encountered at r=1.62499999e+00 (|T^5| = 6.66848521e+00) ==> Suspected discontinuity encountered at r=1.63499999e+00 (|T^5| = 5.90468415e+00) ==> Suspected discontinuity encountered at r=1.64499999e+00 (|T^5| = 5.23887415e+00) ==> Suspected discontinuity encountered at r=1.65499999e+00 (|T^5| = 4.63342790e+00) ==> Suspected discontinuity encountered at r=1.66499999e+00 (|T^5| = 4.10005594e+00) ==> Suspected discontinuity encountered at r=1.67499999e+00 (|T^5| = 3.65823806e+00) ==> Suspected discontinuity encountered at r=1.68499999e+00 (|T^5| = 3.23270114e+00) ==> Suspected discontinuity encountered at r=1.69499999e+00 (|T^5| = 2.86099393e+00) ==> Suspected discontinuity encountered at r=1.70499999e+00 (|T^5| = 2.61088302e+00) ==> Suspected discontinuity encountered at r=1.71499999e+00 (|T^5| = 2.23559393e+00) ==> Suspected discontinuity encountered at r=1.72499999e+00 (|T^5| = 2.03295098e+00) ==> Suspected discontinuity encountered at r=1.73499999e+00 (|T^5| = 1.80399859e+00) ==> Suspected discontinuity encountered at r=1.74499999e+00 (|T^5| = 1.62186965e+00) ==> Suspected discontinuity encountered at r=1.75499999e+00 (|T^5| = 1.43500286e+00) ==> Suspected discontinuity encountered at r=1.76499999e+00 (|T^5| = 1.27689251e+00) ==> Suspected discontinuity encountered at r=1.77499999e+00 (|T^5| = 1.15624903e+00) ==> Suspected discontinuity encountered at r=1.78499999e+00 (|T^5| = 1.01744148e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--O ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.86999933e+00 -3.71724129e+00 30 60 none Cutoff separation: 6.66392500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.27003095e-03 ** NO ** 2nd-Deriv -3.43359983e-03 ** NO ** 3rd-Deriv 4.11670106e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [0.93500,6.66393] at 573 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlO.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlO.dat") ==> Suspected discontinuity encountered at r=9.54999663e-01 (|T^5| = 2.12040688e+00) ==> Suspected discontinuity encountered at r=9.64999663e-01 (|T^5| = 1.75914905e+00) ==> Suspected discontinuity encountered at r=9.74999663e-01 (|T^5| = 1.46223458e+00) ==> Suspected discontinuity encountered at r=9.84999663e-01 (|T^5| = 1.21771427e+00) ==> Suspected discontinuity encountered at r=9.94999663e-01 (|T^5| = 1.01594723e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlO.dat") ==> Suspected discontinuity encountered at r=9.54999663e-01 (|T^5| = 3.98088184e+01) ==> Suspected discontinuity encountered at r=9.64999663e-01 (|T^5| = 3.26864256e+01) ==> Suspected discontinuity encountered at r=9.74999663e-01 (|T^5| = 2.68926497e+01) ==> Suspected discontinuity encountered at r=9.84999663e-01 (|T^5| = 2.21697292e+01) ==> Suspected discontinuity encountered at r=9.94999663e-01 (|T^5| = 1.83117057e+01) ==> Suspected discontinuity encountered at r=1.00499966e+00 (|T^5| = 1.51538752e+01) ==> Suspected discontinuity encountered at r=1.01499966e+00 (|T^5| = 1.25640014e+01) ==> Suspected discontinuity encountered at r=1.02499966e+00 (|T^5| = 1.04357981e+01) ==> Suspected discontinuity encountered at r=1.03499966e+00 (|T^5| = 8.68361000e+00) ==> Suspected discontinuity encountered at r=1.04499966e+00 (|T^5| = 7.23835304e+00) ==> Suspected discontinuity encountered at r=1.05499966e+00 (|T^5| = 6.04401733e+00) ==> Suspected discontinuity encountered at r=1.06499966e+00 (|T^5| = 5.05530503e+00) ==> Suspected discontinuity encountered at r=1.07499966e+00 (|T^5| = 4.23533819e+00) ==> Suspected discontinuity encountered at r=1.08499966e+00 (|T^5| = 3.55415174e+00) ==> Suspected discontinuity encountered at r=1.09499966e+00 (|T^5| = 2.98730333e+00) ==> Suspected discontinuity encountered at r=1.10499966e+00 (|T^5| = 2.51478256e+00) ==> Suspected discontinuity encountered at r=1.11499966e+00 (|T^5| = 2.12029014e+00) ==> Suspected discontinuity encountered at r=1.12499966e+00 (|T^5| = 1.79036389e+00) ==> Suspected discontinuity encountered at r=1.13499966e+00 (|T^5| = 1.51403719e+00) ==> Suspected discontinuity encountered at r=1.14499966e+00 (|T^5| = 1.28222344e+00) ==> Suspected discontinuity encountered at r=1.15499966e+00 (|T^5| = 1.08746262e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlO.dat") ==> Suspected discontinuity encountered at r=9.54999663e-01 (|T^5| = 7.88853695e+02) ==> Suspected discontinuity encountered at r=9.64999663e-01 (|T^5| = 6.41045744e+02) ==> Suspected discontinuity encountered at r=9.74999663e-01 (|T^5| = 5.22022027e+02) ==> Suspected discontinuity encountered at r=9.84999663e-01 (|T^5| = 4.26020265e+02) ==> Suspected discontinuity encountered at r=9.94999663e-01 (|T^5| = 3.48352615e+02) ==> Suspected discontinuity encountered at r=1.00499966e+00 (|T^5| = 2.85421376e+02) ==> Suspected discontinuity encountered at r=1.01499966e+00 (|T^5| = 2.34349813e+02) ==> Suspected discontinuity encountered at r=1.02499966e+00 (|T^5| = 1.92719660e+02) ==> Suspected discontinuity encountered at r=1.03499966e+00 (|T^5| = 1.58869774e+02) ==> Suspected discontinuity encountered at r=1.04499966e+00 (|T^5| = 1.31134307e+02) ==> Suspected discontinuity encountered at r=1.05499966e+00 (|T^5| = 1.08484888e+02) ==> Suspected discontinuity encountered at r=1.06499966e+00 (|T^5| = 8.98819815e+01) ==> Suspected discontinuity encountered at r=1.07499966e+00 (|T^5| = 7.46118352e+01) ==> Suspected discontinuity encountered at r=1.08499966e+00 (|T^5| = 6.20328904e+01) ==> Suspected discontinuity encountered at r=1.09499966e+00 (|T^5| = 5.16750439e+01) ==> Suspected discontinuity encountered at r=1.10499966e+00 (|T^5| = 4.31044055e+01) ==> Suspected discontinuity encountered at r=1.11499966e+00 (|T^5| = 3.60190789e+01) ==> Suspected discontinuity encountered at r=1.12499966e+00 (|T^5| = 3.01474609e+01) ==> Suspected discontinuity encountered at r=1.13499966e+00 (|T^5| = 2.52736952e+01) ==> Suspected discontinuity encountered at r=1.14499966e+00 (|T^5| = 2.12144087e+01) ==> Suspected discontinuity encountered at r=1.15499966e+00 (|T^5| = 1.78383465e+01) ==> Suspected discontinuity encountered at r=1.16499966e+00 (|T^5| = 1.50267385e+01) ==> Suspected discontinuity encountered at r=1.17499966e+00 (|T^5| = 1.26631703e+01) ==> Suspected discontinuity encountered at r=1.18499966e+00 (|T^5| = 1.07009708e+01) ==> Suspected discontinuity encountered at r=1.19499966e+00 (|T^5| = 9.04788224e+00) ==> Suspected discontinuity encountered at r=1.20499966e+00 (|T^5| = 7.66004910e+00) ==> Suspected discontinuity encountered at r=1.21499966e+00 (|T^5| = 6.50123936e+00) ==> Suspected discontinuity encountered at r=1.22499966e+00 (|T^5| = 5.51522109e+00) ==> Suspected discontinuity encountered at r=1.23499966e+00 (|T^5| = 4.69328482e+00) ==> Suspected discontinuity encountered at r=1.24499966e+00 (|T^5| = 3.99275780e+00) ==> Suspected discontinuity encountered at r=1.25499966e+00 (|T^5| = 3.40780876e+00) ==> Suspected discontinuity encountered at r=1.26499966e+00 (|T^5| = 2.90416331e+00) ==> Suspected discontinuity encountered at r=1.27499966e+00 (|T^5| = 2.48562947e+00) ==> Suspected discontinuity encountered at r=1.28499966e+00 (|T^5| = 2.12486626e+00) ==> Suspected discontinuity encountered at r=1.29499966e+00 (|T^5| = 1.82090671e+00) ==> Suspected discontinuity encountered at r=1.30499966e+00 (|T^5| = 1.56123740e+00) ==> Suspected discontinuity encountered at r=1.31499966e+00 (|T^5| = 1.34168646e+00) ==> Suspected discontinuity encountered at r=1.32499966e+00 (|T^5| = 1.15241208e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--Og ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.77999614e+00 -2.28372694e-01 34 68 none Cutoff separation: 9.90680000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.35135264e-04 ** NO ** 2nd-Deriv -9.54531843e-05 ** NO ** 3rd-Deriv 7.69863819e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.39000,9.90680] at 852 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlOg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlOg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlOg.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlOg.dat") ==> Suspected discontinuity encountered at r=1.40999807e+00 (|T^5| = 2.40051266e+00) ==> Suspected discontinuity encountered at r=1.41999807e+00 (|T^5| = 2.07966630e+00) ==> Suspected discontinuity encountered at r=1.42999807e+00 (|T^5| = 1.81341227e+00) ==> Suspected discontinuity encountered at r=1.43999807e+00 (|T^5| = 1.57663581e+00) ==> Suspected discontinuity encountered at r=1.44999807e+00 (|T^5| = 1.37140010e+00) ==> Suspected discontinuity encountered at r=1.45999807e+00 (|T^5| = 1.19779736e+00) ==> Suspected discontinuity encountered at r=1.46999807e+00 (|T^5| = 1.04486876e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--Os ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.64999820e+00 -3.38957520e+00 32 64 none Cutoff separation: 9.44354999e+00 -1.15128974e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.15128974e-11 yes 1st-Deriv 2.10409388e-03 ** NO ** 2nd-Deriv -1.55899952e-03 ** NO ** 3rd-Deriv 1.31979035e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.32500,9.44355] at 812 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlOs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlOs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlOs.dat") ==> Suspected discontinuity encountered at r=1.34499910e+00 (|T^5| = 3.64528751e+00) ==> Suspected discontinuity encountered at r=1.35499910e+00 (|T^5| = 3.16803562e+00) ==> Suspected discontinuity encountered at r=1.36499910e+00 (|T^5| = 2.75608545e+00) ==> Suspected discontinuity encountered at r=1.37499910e+00 (|T^5| = 2.40011984e+00) ==> Suspected discontinuity encountered at r=1.38499910e+00 (|T^5| = 2.09226012e+00) ==> Suspected discontinuity encountered at r=1.39499910e+00 (|T^5| = 1.82565539e+00) ==> Suspected discontinuity encountered at r=1.40499910e+00 (|T^5| = 1.59452005e+00) ==> Suspected discontinuity encountered at r=1.41499910e+00 (|T^5| = 1.39406893e+00) ==> Suspected discontinuity encountered at r=1.42499910e+00 (|T^5| = 1.21991585e+00) ==> Suspected discontinuity encountered at r=1.43499910e+00 (|T^5| = 1.06849166e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlOs.dat") ==> Suspected discontinuity encountered at r=1.34499910e+00 (|T^5| = 5.13170895e+01) ==> Suspected discontinuity encountered at r=1.35499910e+00 (|T^5| = 4.43303727e+01) ==> Suspected discontinuity encountered at r=1.36499910e+00 (|T^5| = 3.82060448e+01) ==> Suspected discontinuity encountered at r=1.37499910e+00 (|T^5| = 3.31057311e+01) ==> Suspected discontinuity encountered at r=1.38499910e+00 (|T^5| = 2.86043689e+01) ==> Suspected discontinuity encountered at r=1.39499910e+00 (|T^5| = 2.48108941e+01) ==> Suspected discontinuity encountered at r=1.40499910e+00 (|T^5| = 2.14855541e+01) ==> Suspected discontinuity encountered at r=1.41499910e+00 (|T^5| = 1.86729474e+01) ==> Suspected discontinuity encountered at r=1.42499910e+00 (|T^5| = 1.62363549e+01) ==> Suspected discontinuity encountered at r=1.43499910e+00 (|T^5| = 1.40918064e+01) ==> Suspected discontinuity encountered at r=1.44499910e+00 (|T^5| = 1.22985488e+01) ==> Suspected discontinuity encountered at r=1.45499910e+00 (|T^5| = 1.06942348e+01) ==> Suspected discontinuity encountered at r=1.46499910e+00 (|T^5| = 9.34961368e+00) ==> Suspected discontinuity encountered at r=1.47499910e+00 (|T^5| = 8.14523217e+00) ==> Suspected discontinuity encountered at r=1.48499910e+00 (|T^5| = 7.13415669e+00) ==> Suspected discontinuity encountered at r=1.49499910e+00 (|T^5| = 6.22976439e+00) ==> Suspected discontinuity encountered at r=1.50499910e+00 (|T^5| = 5.45391741e+00) ==> Suspected discontinuity encountered at r=1.51499910e+00 (|T^5| = 4.78184853e+00) ==> Suspected discontinuity encountered at r=1.52499910e+00 (|T^5| = 4.20305920e+00) ==> Suspected discontinuity encountered at r=1.53499910e+00 (|T^5| = 3.66671739e+00) ==> Suspected discontinuity encountered at r=1.54499910e+00 (|T^5| = 3.24206056e+00) ==> Suspected discontinuity encountered at r=1.55499910e+00 (|T^5| = 2.84350668e+00) ==> Suspected discontinuity encountered at r=1.56499910e+00 (|T^5| = 2.49719342e+00) ==> Suspected discontinuity encountered at r=1.57499910e+00 (|T^5| = 2.20494572e+00) ==> Suspected discontinuity encountered at r=1.58499910e+00 (|T^5| = 1.94426651e+00) ==> Suspected discontinuity encountered at r=1.59499910e+00 (|T^5| = 1.70837303e+00) ==> Suspected discontinuity encountered at r=1.60499910e+00 (|T^5| = 1.51439278e+00) ==> Suspected discontinuity encountered at r=1.61499910e+00 (|T^5| = 1.33643039e+00) ==> Suspected discontinuity encountered at r=1.62499910e+00 (|T^5| = 1.18035096e+00) ==> Suspected discontinuity encountered at r=1.63499910e+00 (|T^5| = 1.04231034e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--P ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.27999542e+00 -3.68228265e+00 31 62 none Cutoff separation: 8.12499500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.65676046e-03 ** NO ** 2nd-Deriv -2.28798276e-03 ** NO ** 3rd-Deriv 2.25013085e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.14000,8.12500] at 699 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlP.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlP.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlP.dat") ==> Suspected discontinuity encountered at r=1.15999771e+00 (|T^5| = 1.07341384e+01) ==> Suspected discontinuity encountered at r=1.16999771e+00 (|T^5| = 9.12380710e+00) ==> Suspected discontinuity encountered at r=1.17999771e+00 (|T^5| = 7.76579054e+00) ==> Suspected discontinuity encountered at r=1.18999771e+00 (|T^5| = 6.61879373e+00) ==> Suspected discontinuity encountered at r=1.19999771e+00 (|T^5| = 5.64875457e+00) ==> Suspected discontinuity encountered at r=1.20999771e+00 (|T^5| = 4.82719952e+00) ==> Suspected discontinuity encountered at r=1.21999771e+00 (|T^5| = 4.13043472e+00) ==> Suspected discontinuity encountered at r=1.22999771e+00 (|T^5| = 3.53869079e+00) ==> Suspected discontinuity encountered at r=1.23999771e+00 (|T^5| = 3.03556377e+00) ==> Suspected discontinuity encountered at r=1.24999771e+00 (|T^5| = 2.60709900e+00) ==> Suspected discontinuity encountered at r=1.25999771e+00 (|T^5| = 2.24185442e+00) ==> Suspected discontinuity encountered at r=1.26999771e+00 (|T^5| = 1.93005144e+00) ==> Suspected discontinuity encountered at r=1.27999771e+00 (|T^5| = 1.66355403e+00) ==> Suspected discontinuity encountered at r=1.28999771e+00 (|T^5| = 1.43551248e+00) ==> Suspected discontinuity encountered at r=1.29999771e+00 (|T^5| = 1.24012725e+00) ==> Suspected discontinuity encountered at r=1.30999771e+00 (|T^5| = 1.07253383e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlP.dat") ==> Suspected discontinuity encountered at r=1.15999771e+00 (|T^5| = 1.75228239e+02) ==> Suspected discontinuity encountered at r=1.16999771e+00 (|T^5| = 1.47702008e+02) ==> Suspected discontinuity encountered at r=1.17999771e+00 (|T^5| = 1.24584593e+02) ==> Suspected discontinuity encountered at r=1.18999771e+00 (|T^5| = 1.05380533e+02) ==> Suspected discontinuity encountered at r=1.19999771e+00 (|T^5| = 8.91268957e+01) ==> Suspected discontinuity encountered at r=1.20999771e+00 (|T^5| = 7.55523375e+01) ==> Suspected discontinuity encountered at r=1.21999771e+00 (|T^5| = 6.41597793e+01) ==> Suspected discontinuity encountered at r=1.22999771e+00 (|T^5| = 5.44518967e+01) ==> Suspected discontinuity encountered at r=1.23999771e+00 (|T^5| = 4.64056016e+01) ==> Suspected discontinuity encountered at r=1.24999771e+00 (|T^5| = 3.94891018e+01) ==> Suspected discontinuity encountered at r=1.25999771e+00 (|T^5| = 3.37110617e+01) ==> Suspected discontinuity encountered at r=1.26999771e+00 (|T^5| = 2.88009501e+01) ==> Suspected discontinuity encountered at r=1.27999771e+00 (|T^5| = 2.46054219e+01) ==> Suspected discontinuity encountered at r=1.28999771e+00 (|T^5| = 2.10964764e+01) ==> Suspected discontinuity encountered at r=1.29999771e+00 (|T^5| = 1.80703323e+01) ==> Suspected discontinuity encountered at r=1.30999771e+00 (|T^5| = 1.55164030e+01) ==> Suspected discontinuity encountered at r=1.31999771e+00 (|T^5| = 1.33245267e+01) ==> Suspected discontinuity encountered at r=1.32999771e+00 (|T^5| = 1.14747390e+01) ==> Suspected discontinuity encountered at r=1.33999771e+00 (|T^5| = 9.87067257e+00) ==> Suspected discontinuity encountered at r=1.34999771e+00 (|T^5| = 8.52107736e+00) ==> Suspected discontinuity encountered at r=1.35999771e+00 (|T^5| = 7.34604276e+00) ==> Suspected discontinuity encountered at r=1.36999771e+00 (|T^5| = 6.34834315e+00) ==> Suspected discontinuity encountered at r=1.37999771e+00 (|T^5| = 5.50067168e+00) ==> Suspected discontinuity encountered at r=1.38999771e+00 (|T^5| = 4.74900212e+00) ==> Suspected discontinuity encountered at r=1.39999771e+00 (|T^5| = 4.12551879e+00) ==> Suspected discontinuity encountered at r=1.40999771e+00 (|T^5| = 3.57627065e+00) ==> Suspected discontinuity encountered at r=1.41999771e+00 (|T^5| = 3.10724074e+00) ==> Suspected discontinuity encountered at r=1.42999771e+00 (|T^5| = 2.69867057e+00) ==> Suspected discontinuity encountered at r=1.43999771e+00 (|T^5| = 2.35302460e+00) ==> Suspected discontinuity encountered at r=1.44999771e+00 (|T^5| = 2.04238420e+00) ==> Suspected discontinuity encountered at r=1.45999771e+00 (|T^5| = 1.79018201e+00) ==> Suspected discontinuity encountered at r=1.46999771e+00 (|T^5| = 1.55278452e+00) ==> Suspected discontinuity encountered at r=1.47999771e+00 (|T^5| = 1.36208232e+00) ==> Suspected discontinuity encountered at r=1.48999771e+00 (|T^5| = 1.19006338e+00) ==> Suspected discontinuity encountered at r=1.49999771e+00 (|T^5| = 1.03919304e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--Pa ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.20999451e+00 -1.77547377e+00 34 68 none Cutoff separation: 1.14391500e+01 -1.80453178e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.80453178e-12 yes 1st-Deriv 9.09865236e-04 ** NO ** 2nd-Deriv -5.56543953e-04 ** NO ** 3rd-Deriv 3.88955534e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.60500,11.43915] at 984 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlPa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlPa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlPa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlPa.dat") ==> Suspected discontinuity encountered at r=1.62499726e+00 (|T^5| = 6.18172180e+00) ==> Suspected discontinuity encountered at r=1.63499726e+00 (|T^5| = 5.47087375e+00) ==> Suspected discontinuity encountered at r=1.64499726e+00 (|T^5| = 4.84771020e+00) ==> Suspected discontinuity encountered at r=1.65499726e+00 (|T^5| = 4.26502121e+00) ==> Suspected discontinuity encountered at r=1.66499726e+00 (|T^5| = 3.84797287e+00) ==> Suspected discontinuity encountered at r=1.67499726e+00 (|T^5| = 3.33324803e+00) ==> Suspected discontinuity encountered at r=1.68499726e+00 (|T^5| = 3.02547802e+00) ==> Suspected discontinuity encountered at r=1.69499726e+00 (|T^5| = 2.63901958e+00) ==> Suspected discontinuity encountered at r=1.70499726e+00 (|T^5| = 2.41334718e+00) ==> Suspected discontinuity encountered at r=1.71499726e+00 (|T^5| = 2.07758948e+00) ==> Suspected discontinuity encountered at r=1.72499726e+00 (|T^5| = 1.87482746e+00) ==> Suspected discontinuity encountered at r=1.73499726e+00 (|T^5| = 1.67874388e+00) ==> Suspected discontinuity encountered at r=1.74499726e+00 (|T^5| = 1.49287110e+00) ==> Suspected discontinuity encountered at r=1.75499726e+00 (|T^5| = 1.33668903e+00) ==> Suspected discontinuity encountered at r=1.76499726e+00 (|T^5| = 1.17078359e+00) ==> Suspected discontinuity encountered at r=1.77499726e+00 (|T^5| = 1.08539887e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--Pb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.66999487e+00 -1.52161610e+00 32 64 none Cutoff separation: 9.51480001e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 9.37482264e-04 ** NO ** 2nd-Deriv -6.89428789e-04 ** NO ** 3rd-Deriv 5.78903853e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.33500,9.51480] at 818 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlPb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlPb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlPb.dat") ==> Suspected discontinuity encountered at r=1.35499743e+00 (|T^5| = 1.55650256e+00) ==> Suspected discontinuity encountered at r=1.36499743e+00 (|T^5| = 1.35413939e+00) ==> Suspected discontinuity encountered at r=1.37499743e+00 (|T^5| = 1.17922946e+00) ==> Suspected discontinuity encountered at r=1.38499743e+00 (|T^5| = 1.02798685e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlPb.dat") ==> Suspected discontinuity encountered at r=1.35499743e+00 (|T^5| = 2.17545796e+01) ==> Suspected discontinuity encountered at r=1.36499743e+00 (|T^5| = 1.87949517e+01) ==> Suspected discontinuity encountered at r=1.37499743e+00 (|T^5| = 1.62617836e+01) ==> Suspected discontinuity encountered at r=1.38499743e+00 (|T^5| = 1.40347040e+01) ==> Suspected discontinuity encountered at r=1.39499743e+00 (|T^5| = 1.22126106e+01) ==> Suspected discontinuity encountered at r=1.40499743e+00 (|T^5| = 1.05428351e+01) ==> Suspected discontinuity encountered at r=1.41499743e+00 (|T^5| = 9.18588122e+00) ==> Suspected discontinuity encountered at r=1.42499743e+00 (|T^5| = 7.96517482e+00) ==> Suspected discontinuity encountered at r=1.43499743e+00 (|T^5| = 6.92867985e+00) ==> Suspected discontinuity encountered at r=1.44499743e+00 (|T^5| = 6.04347822e+00) ==> Suspected discontinuity encountered at r=1.45499743e+00 (|T^5| = 5.25414087e+00) ==> Suspected discontinuity encountered at r=1.46499743e+00 (|T^5| = 4.59078609e+00) ==> Suspected discontinuity encountered at r=1.47499743e+00 (|T^5| = 4.00711177e+00) ==> Suspected discontinuity encountered at r=1.48499743e+00 (|T^5| = 3.49983468e+00) ==> Suspected discontinuity encountered at r=1.49499743e+00 (|T^5| = 3.06357833e+00) ==> Suspected discontinuity encountered at r=1.50499743e+00 (|T^5| = 2.67979851e+00) ==> Suspected discontinuity encountered at r=1.51499743e+00 (|T^5| = 2.35019585e+00) ==> Suspected discontinuity encountered at r=1.52499743e+00 (|T^5| = 2.05978232e+00) ==> Suspected discontinuity encountered at r=1.53499743e+00 (|T^5| = 1.81097556e+00) ==> Suspected discontinuity encountered at r=1.54499743e+00 (|T^5| = 1.58359321e+00) ==> Suspected discontinuity encountered at r=1.55499743e+00 (|T^5| = 1.40159123e+00) ==> Suspected discontinuity encountered at r=1.56499743e+00 (|T^5| = 1.22744465e+00) ==> Suspected discontinuity encountered at r=1.57499743e+00 (|T^5| = 1.08196438e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--Pd ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.59999813e+00 -1.92231926e+00 32 64 none Cutoff separation: 9.26534501e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.21625771e-03 ** NO ** 2nd-Deriv -9.18525909e-04 ** NO ** 3rd-Deriv 7.91993718e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.30000,9.26535] at 797 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlPd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlPd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlPd.dat") ==> Suspected discontinuity encountered at r=1.31999906e+00 (|T^5| = 2.34669612e+00) ==> Suspected discontinuity encountered at r=1.32999906e+00 (|T^5| = 2.03404579e+00) ==> Suspected discontinuity encountered at r=1.33999906e+00 (|T^5| = 1.76496936e+00) ==> Suspected discontinuity encountered at r=1.34999906e+00 (|T^5| = 1.53311097e+00) ==> Suspected discontinuity encountered at r=1.35999906e+00 (|T^5| = 1.33302425e+00) ==> Suspected discontinuity encountered at r=1.36999906e+00 (|T^5| = 1.16031363e+00) ==> Suspected discontinuity encountered at r=1.37999906e+00 (|T^5| = 1.01093974e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlPd.dat") ==> Suspected discontinuity encountered at r=1.31999906e+00 (|T^5| = 3.36680822e+01) ==> Suspected discontinuity encountered at r=1.32999906e+00 (|T^5| = 2.89852586e+01) ==> Suspected discontinuity encountered at r=1.33999906e+00 (|T^5| = 2.49477522e+01) ==> Suspected discontinuity encountered at r=1.34999906e+00 (|T^5| = 2.15141978e+01) ==> Suspected discontinuity encountered at r=1.35999906e+00 (|T^5| = 1.85617679e+01) ==> Suspected discontinuity encountered at r=1.36999906e+00 (|T^5| = 1.60615109e+01) ==> Suspected discontinuity encountered at r=1.37999906e+00 (|T^5| = 1.38673633e+01) ==> Suspected discontinuity encountered at r=1.38999906e+00 (|T^5| = 1.20231903e+01) ==> Suspected discontinuity encountered at r=1.39999906e+00 (|T^5| = 1.04172111e+01) ==> Suspected discontinuity encountered at r=1.40999906e+00 (|T^5| = 9.04251211e+00) ==> Suspected discontinuity encountered at r=1.41999906e+00 (|T^5| = 7.84134794e+00) ==> Suspected discontinuity encountered at r=1.42999906e+00 (|T^5| = 6.83752245e+00) ==> Suspected discontinuity encountered at r=1.43999906e+00 (|T^5| = 5.92995213e+00) ==> Suspected discontinuity encountered at r=1.44999906e+00 (|T^5| = 5.17871741e+00) ==> Suspected discontinuity encountered at r=1.45999906e+00 (|T^5| = 4.50958368e+00) ==> Suspected discontinuity encountered at r=1.46999906e+00 (|T^5| = 3.93590484e+00) ==> Suspected discontinuity encountered at r=1.47999906e+00 (|T^5| = 3.44326072e+00) ==> Suspected discontinuity encountered at r=1.48999906e+00 (|T^5| = 2.99994867e+00) ==> Suspected discontinuity encountered at r=1.49999906e+00 (|T^5| = 2.63692077e+00) ==> Suspected discontinuity encountered at r=1.50999906e+00 (|T^5| = 2.30127029e+00) ==> Suspected discontinuity encountered at r=1.51999906e+00 (|T^5| = 2.01925976e+00) ==> Suspected discontinuity encountered at r=1.52999906e+00 (|T^5| = 1.77685760e+00) ==> Suspected discontinuity encountered at r=1.53999906e+00 (|T^5| = 1.55115562e+00) ==> Suspected discontinuity encountered at r=1.54999906e+00 (|T^5| = 1.37028120e+00) ==> Suspected discontinuity encountered at r=1.55999906e+00 (|T^5| = 1.20478916e+00) ==> Suspected discontinuity encountered at r=1.56999906e+00 (|T^5| = 1.05420418e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--Pm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.19999899e+00 -2.95579177e+00 34 68 none Cutoff separation: 1.14035000e+01 -6.20389764e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -6.20389764e-12 yes 1st-Deriv 1.51949429e-03 ** NO ** 2nd-Deriv -9.32345876e-04 ** NO ** 3rd-Deriv 6.53631727e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.60000,11.40350] at 981 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlPm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlPm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlPm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlPm.dat") ==> Suspected discontinuity encountered at r=1.61999949e+00 (|T^5| = 1.05770254e+01) ==> Suspected discontinuity encountered at r=1.62999949e+00 (|T^5| = 9.27502982e+00) ==> Suspected discontinuity encountered at r=1.63999949e+00 (|T^5| = 8.31319273e+00) ==> Suspected discontinuity encountered at r=1.64999949e+00 (|T^5| = 7.23916760e+00) ==> Suspected discontinuity encountered at r=1.65999949e+00 (|T^5| = 6.53793223e+00) ==> Suspected discontinuity encountered at r=1.66999949e+00 (|T^5| = 5.71792613e+00) ==> Suspected discontinuity encountered at r=1.67999949e+00 (|T^5| = 5.09729296e+00) ==> Suspected discontinuity encountered at r=1.68999949e+00 (|T^5| = 4.54161820e+00) ==> Suspected discontinuity encountered at r=1.69999949e+00 (|T^5| = 4.01388866e+00) ==> Suspected discontinuity encountered at r=1.70999949e+00 (|T^5| = 3.65526008e+00) ==> Suspected discontinuity encountered at r=1.71999949e+00 (|T^5| = 3.09925300e+00) ==> Suspected discontinuity encountered at r=1.72999949e+00 (|T^5| = 2.87281728e+00) ==> Suspected discontinuity encountered at r=1.73999949e+00 (|T^5| = 2.53279398e+00) ==> Suspected discontinuity encountered at r=1.74999949e+00 (|T^5| = 2.27727683e+00) ==> Suspected discontinuity encountered at r=1.75999949e+00 (|T^5| = 1.98926736e+00) ==> Suspected discontinuity encountered at r=1.76999949e+00 (|T^5| = 1.81935068e+00) ==> Suspected discontinuity encountered at r=1.77999949e+00 (|T^5| = 1.60321581e+00) ==> Suspected discontinuity encountered at r=1.78999949e+00 (|T^5| = 1.44256003e+00) ==> Suspected discontinuity encountered at r=1.79999949e+00 (|T^5| = 1.28313805e+00) ==> Suspected discontinuity encountered at r=1.80999949e+00 (|T^5| = 1.15658987e+00) ==> Suspected discontinuity encountered at r=1.81999949e+00 (|T^5| = 1.02828182e+00) ==> Suspected discontinuity encountered at r=1.13699995e+01 (|T^5| = 1.00651386e+01) ----------------------------------------------------------------------------------------------------- DIMER Al--Po ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.60999926e+00 -2.26273982e+00 32 64 none Cutoff separation: 9.30098499e+00 -9.37266714e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -9.37266714e-12 yes 1st-Deriv 1.42615813e-03 ** NO ** 2nd-Deriv -1.07288923e-03 ** NO ** 3rd-Deriv 9.22189560e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.30500,9.30098] at 800 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlPo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlPo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlPo.dat") ==> Suspected discontinuity encountered at r=1.32499963e+00 (|T^5| = 2.69262091e+00) ==> Suspected discontinuity encountered at r=1.33499963e+00 (|T^5| = 2.33516979e+00) ==> Suspected discontinuity encountered at r=1.34499963e+00 (|T^5| = 2.02727733e+00) ==> Suspected discontinuity encountered at r=1.35499963e+00 (|T^5| = 1.76191376e+00) ==> Suspected discontinuity encountered at r=1.36499963e+00 (|T^5| = 1.53273428e+00) ==> Suspected discontinuity encountered at r=1.37499963e+00 (|T^5| = 1.33483021e+00) ==> Suspected discontinuity encountered at r=1.38499963e+00 (|T^5| = 1.16356614e+00) ==> Suspected discontinuity encountered at r=1.39499963e+00 (|T^5| = 1.01529895e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlPo.dat") ==> Suspected discontinuity encountered at r=1.32499963e+00 (|T^5| = 3.84871024e+01) ==> Suspected discontinuity encountered at r=1.33499963e+00 (|T^5| = 3.31438673e+01) ==> Suspected discontinuity encountered at r=1.34499963e+00 (|T^5| = 2.85562916e+01) ==> Suspected discontinuity encountered at r=1.35499963e+00 (|T^5| = 2.46285538e+01) ==> Suspected discontinuity encountered at r=1.36499963e+00 (|T^5| = 2.12737282e+01) ==> Suspected discontinuity encountered at r=1.37499963e+00 (|T^5| = 1.83978342e+01) ==> Suspected discontinuity encountered at r=1.38499963e+00 (|T^5| = 1.59126740e+01) ==> Suspected discontinuity encountered at r=1.39499963e+00 (|T^5| = 1.37965195e+01) ==> Suspected discontinuity encountered at r=1.40499963e+00 (|T^5| = 1.19515763e+01) ==> Suspected discontinuity encountered at r=1.41499963e+00 (|T^5| = 1.03925271e+01) ==> Suspected discontinuity encountered at r=1.42499963e+00 (|T^5| = 9.00453786e+00) ==> Suspected discontinuity encountered at r=1.43499963e+00 (|T^5| = 7.86989224e+00) ==> Suspected discontinuity encountered at r=1.44499963e+00 (|T^5| = 6.81171092e+00) ==> Suspected discontinuity encountered at r=1.45499963e+00 (|T^5| = 5.96870817e+00) ==> Suspected discontinuity encountered at r=1.46499963e+00 (|T^5| = 5.18383484e+00) ==> Suspected discontinuity encountered at r=1.47499963e+00 (|T^5| = 4.54271343e+00) ==> Suspected discontinuity encountered at r=1.48499963e+00 (|T^5| = 3.95832325e+00) ==> Suspected discontinuity encountered at r=1.49499963e+00 (|T^5| = 3.46386345e+00) ==> Suspected discontinuity encountered at r=1.50499963e+00 (|T^5| = 3.04242048e+00) ==> Suspected discontinuity encountered at r=1.51499963e+00 (|T^5| = 2.65337636e+00) ==> Suspected discontinuity encountered at r=1.52499963e+00 (|T^5| = 2.33473194e+00) ==> Suspected discontinuity encountered at r=1.53499963e+00 (|T^5| = 2.04431900e+00) ==> Suspected discontinuity encountered at r=1.54499963e+00 (|T^5| = 1.80029834e+00) ==> Suspected discontinuity encountered at r=1.55499963e+00 (|T^5| = 1.58181396e+00) ==> Suspected discontinuity encountered at r=1.56499963e+00 (|T^5| = 1.38808236e+00) ==> Suspected discontinuity encountered at r=1.57499963e+00 (|T^5| = 1.22936152e+00) ==> Suspected discontinuity encountered at r=1.58499963e+00 (|T^5| = 1.07524869e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--Pr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.23999792e+00 -1.87151366e+00 33 66 none Cutoff separation: 1.15460500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 9.50212199e-04 ** NO ** 2nd-Deriv -5.75852676e-04 ** NO ** 3rd-Deriv 3.98605182e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.62000,11.54605] at 993 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlPr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlPr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlPr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlPr.dat") ==> Suspected discontinuity encountered at r=1.63999896e+00 (|T^5| = 6.02708161e+00) ==> Suspected discontinuity encountered at r=1.64999896e+00 (|T^5| = 5.40746614e+00) ==> Suspected discontinuity encountered at r=1.65999896e+00 (|T^5| = 4.73025554e+00) ==> Suspected discontinuity encountered at r=1.66999896e+00 (|T^5| = 4.24766703e+00) ==> Suspected discontinuity encountered at r=1.67999896e+00 (|T^5| = 3.73823889e+00) ==> Suspected discontinuity encountered at r=1.68999896e+00 (|T^5| = 3.33431828e+00) ==> Suspected discontinuity encountered at r=1.69999896e+00 (|T^5| = 2.93773862e+00) ==> Suspected discontinuity encountered at r=1.70999896e+00 (|T^5| = 2.70806087e+00) ==> Suspected discontinuity encountered at r=1.71999896e+00 (|T^5| = 2.26602807e+00) ==> Suspected discontinuity encountered at r=1.72999896e+00 (|T^5| = 2.11571611e+00) ==> Suspected discontinuity encountered at r=1.73999896e+00 (|T^5| = 1.86139596e+00) ==> Suspected discontinuity encountered at r=1.74999896e+00 (|T^5| = 1.66136512e+00) ==> Suspected discontinuity encountered at r=1.75999896e+00 (|T^5| = 1.48665841e+00) ==> Suspected discontinuity encountered at r=1.76999896e+00 (|T^5| = 1.31838499e+00) ==> Suspected discontinuity encountered at r=1.77999896e+00 (|T^5| = 1.18062143e+00) ==> Suspected discontinuity encountered at r=1.78999896e+00 (|T^5| = 1.06850202e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--Pt ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.56999472e+00 -2.90926502e+00 32 64 none Cutoff separation: 9.15844000e+00 -5.74831328e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -5.74831328e-12 yes 1st-Deriv 1.86217071e-03 ** NO ** 2nd-Deriv -1.42270264e-03 ** NO ** 3rd-Deriv 1.24190074e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.28500,9.15844] at 788 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlPt.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlPt.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlPt.dat") ==> Suspected discontinuity encountered at r=1.30499736e+00 (|T^5| = 3.83637568e+00) ==> Suspected discontinuity encountered at r=1.31499736e+00 (|T^5| = 3.31994973e+00) ==> Suspected discontinuity encountered at r=1.32499736e+00 (|T^5| = 2.87601991e+00) ==> Suspected discontinuity encountered at r=1.33499736e+00 (|T^5| = 2.49432802e+00) ==> Suspected discontinuity encountered at r=1.34499736e+00 (|T^5| = 2.16537895e+00) ==> Suspected discontinuity encountered at r=1.35499736e+00 (|T^5| = 1.88194493e+00) ==> Suspected discontinuity encountered at r=1.36499736e+00 (|T^5| = 1.63715989e+00) ==> Suspected discontinuity encountered at r=1.37499736e+00 (|T^5| = 1.42574102e+00) ==> Suspected discontinuity encountered at r=1.38499736e+00 (|T^5| = 1.24282163e+00) ==> Suspected discontinuity encountered at r=1.39499736e+00 (|T^5| = 1.08444889e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlPt.dat") ==> Suspected discontinuity encountered at r=1.30499736e+00 (|T^5| = 5.56751774e+01) ==> Suspected discontinuity encountered at r=1.31499736e+00 (|T^5| = 4.78270895e+01) ==> Suspected discontinuity encountered at r=1.32499736e+00 (|T^5| = 4.11215414e+01) ==> Suspected discontinuity encountered at r=1.33499736e+00 (|T^5| = 3.53903897e+01) ==> Suspected discontinuity encountered at r=1.34499736e+00 (|T^5| = 3.05097336e+01) ==> Suspected discontinuity encountered at r=1.35499736e+00 (|T^5| = 2.63030662e+01) ==> Suspected discontinuity encountered at r=1.36499736e+00 (|T^5| = 2.27224258e+01) ==> Suspected discontinuity encountered at r=1.37499736e+00 (|T^5| = 1.96702978e+01) ==> Suspected discontinuity encountered at r=1.38499736e+00 (|T^5| = 1.69603891e+01) ==> Suspected discontinuity encountered at r=1.39499736e+00 (|T^5| = 1.47756367e+01) ==> Suspected discontinuity encountered at r=1.40499736e+00 (|T^5| = 1.27428230e+01) ==> Suspected discontinuity encountered at r=1.41499736e+00 (|T^5| = 1.11006181e+01) ==> Suspected discontinuity encountered at r=1.42499736e+00 (|T^5| = 9.63563951e+00) ==> Suspected discontinuity encountered at r=1.43499736e+00 (|T^5| = 8.38607656e+00) ==> Suspected discontinuity encountered at r=1.44499736e+00 (|T^5| = 7.28648623e+00) ==> Suspected discontinuity encountered at r=1.45499736e+00 (|T^5| = 6.37185443e+00) ==> Suspected discontinuity encountered at r=1.46499736e+00 (|T^5| = 5.54062005e+00) ==> Suspected discontinuity encountered at r=1.47499736e+00 (|T^5| = 4.84424538e+00) ==> Suspected discontinuity encountered at r=1.48499736e+00 (|T^5| = 4.23836776e+00) ==> Suspected discontinuity encountered at r=1.49499736e+00 (|T^5| = 3.69451229e+00) ==> Suspected discontinuity encountered at r=1.50499736e+00 (|T^5| = 3.24718840e+00) ==> Suspected discontinuity encountered at r=1.51499736e+00 (|T^5| = 2.83438088e+00) ==> Suspected discontinuity encountered at r=1.52499736e+00 (|T^5| = 2.50056573e+00) ==> Suspected discontinuity encountered at r=1.53499736e+00 (|T^5| = 2.17622217e+00) ==> Suspected discontinuity encountered at r=1.54499736e+00 (|T^5| = 1.92582466e+00) ==> Suspected discontinuity encountered at r=1.55499736e+00 (|T^5| = 1.68825602e+00) ==> Suspected discontinuity encountered at r=1.56499736e+00 (|T^5| = 1.48477180e+00) ==> Suspected discontinuity encountered at r=1.57499736e+00 (|T^5| = 1.30977347e+00) ==> Suspected discontinuity encountered at r=1.58499736e+00 (|T^5| = 1.15192636e+00) ==> Suspected discontinuity encountered at r=1.59499736e+00 (|T^5| = 1.01822717e+00) ==> Suspected discontinuity encountered at r=9.12499736e+00 (|T^5| = 7.96951147e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--Pu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.07999657e+00 -1.12435252e+00 34 68 none Cutoff separation: 1.09758500e+01 -8.67080930e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -8.67080930e-13 yes 1st-Deriv 6.00523646e-04 ** NO ** 2nd-Deriv -3.82831881e-04 ** NO ** 3rd-Deriv 2.78845838e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.54000,10.97585] at 944 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlPu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlPu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlPu.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlPu.dat") ==> Suspected discontinuity encountered at r=1.55999829e+00 (|T^5| = 5.39465926e+00) ==> Suspected discontinuity encountered at r=1.56999829e+00 (|T^5| = 4.71961359e+00) ==> Suspected discontinuity encountered at r=1.57999829e+00 (|T^5| = 4.17923797e+00) ==> Suspected discontinuity encountered at r=1.58999829e+00 (|T^5| = 3.68130757e+00) ==> Suspected discontinuity encountered at r=1.59999829e+00 (|T^5| = 3.24241560e+00) ==> Suspected discontinuity encountered at r=1.60999829e+00 (|T^5| = 2.86803220e+00) ==> Suspected discontinuity encountered at r=1.61999829e+00 (|T^5| = 2.53604429e+00) ==> Suspected discontinuity encountered at r=1.62999829e+00 (|T^5| = 2.23828710e+00) ==> Suspected discontinuity encountered at r=1.63999829e+00 (|T^5| = 1.98687363e+00) ==> Suspected discontinuity encountered at r=1.64999829e+00 (|T^5| = 1.75142424e+00) ==> Suspected discontinuity encountered at r=1.65999829e+00 (|T^5| = 1.56618931e+00) ==> Suspected discontinuity encountered at r=1.66999829e+00 (|T^5| = 1.37429882e+00) ==> Suspected discontinuity encountered at r=1.67999829e+00 (|T^5| = 1.22878790e+00) ==> Suspected discontinuity encountered at r=1.68999829e+00 (|T^5| = 1.09149383e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--Ra ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.41999594e+00 -2.14688905e+00 33 66 none Cutoff separation: 1.21875000e+01 -4.23156952e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -4.23156952e-12 yes 1st-Deriv 1.03265225e-03 ** NO ** 2nd-Deriv -5.92864736e-04 ** NO ** 3rd-Deriv 3.88897566e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.71000,12.18750] at 1048 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlRa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlRa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlRa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlRa.dat") ==> Suspected discontinuity encountered at r=1.72999797e+00 (|T^5| = 4.69759749e+00) ==> Suspected discontinuity encountered at r=1.73999797e+00 (|T^5| = 4.04480799e+00) ==> Suspected discontinuity encountered at r=1.74999797e+00 (|T^5| = 3.67297587e+00) ==> Suspected discontinuity encountered at r=1.75999797e+00 (|T^5| = 3.22622455e+00) ==> Suspected discontinuity encountered at r=1.76999797e+00 (|T^5| = 2.94658917e+00) ==> Suspected discontinuity encountered at r=1.77999797e+00 (|T^5| = 2.54826215e+00) ==> Suspected discontinuity encountered at r=1.78999797e+00 (|T^5| = 2.36177667e+00) ==> Suspected discontinuity encountered at r=1.79999797e+00 (|T^5| = 2.05564932e+00) ==> Suspected discontinuity encountered at r=1.80999797e+00 (|T^5| = 1.87612809e+00) ==> Suspected discontinuity encountered at r=1.81999797e+00 (|T^5| = 1.65302322e+00) ==> Suspected discontinuity encountered at r=1.82999797e+00 (|T^5| = 1.49581923e+00) ==> Suspected discontinuity encountered at r=1.83999797e+00 (|T^5| = 1.35304409e+00) ==> Suspected discontinuity encountered at r=1.84999797e+00 (|T^5| = 1.18653432e+00) ==> Suspected discontinuity encountered at r=1.85999797e+00 (|T^5| = 1.09201723e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--Rb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.40999480e+00 -1.12345942e+00 33 66 none Cutoff separation: 1.21518500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 5.41971015e-04 ** NO ** 2nd-Deriv -3.12080350e-04 ** NO ** 3rd-Deriv 2.05235459e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.70500,12.15185] at 1045 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlRb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlRb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlRb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlRb.dat") ==> Suspected discontinuity encountered at r=1.72499740e+00 (|T^5| = 2.43584922e+00) ==> Suspected discontinuity encountered at r=1.73499740e+00 (|T^5| = 2.20924386e+00) ==> Suspected discontinuity encountered at r=1.74499740e+00 (|T^5| = 1.94762383e+00) ==> Suspected discontinuity encountered at r=1.75499740e+00 (|T^5| = 1.73883401e+00) ==> Suspected discontinuity encountered at r=1.76499740e+00 (|T^5| = 1.55125081e+00) ==> Suspected discontinuity encountered at r=1.77499740e+00 (|T^5| = 1.39381763e+00) ==> Suspected discontinuity encountered at r=1.78499740e+00 (|T^5| = 1.23286288e+00) ==> Suspected discontinuity encountered at r=1.79499740e+00 (|T^5| = 1.11860139e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--Re ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.71999493e+00 -3.45891538e+00 32 64 none Cutoff separation: 9.69300001e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.09186706e-03 ** NO ** 2nd-Deriv -1.51008513e-03 ** NO ** 3rd-Deriv 1.24471062e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.36000,9.69300] at 834 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlRe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlRe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlRe.dat") ==> Suspected discontinuity encountered at r=1.37999747e+00 (|T^5| = 3.12681732e+00) ==> Suspected discontinuity encountered at r=1.38999747e+00 (|T^5| = 2.72715109e+00) ==> Suspected discontinuity encountered at r=1.39999747e+00 (|T^5| = 2.38075124e+00) ==> Suspected discontinuity encountered at r=1.40999747e+00 (|T^5| = 2.08044821e+00) ==> Suspected discontinuity encountered at r=1.41999747e+00 (|T^5| = 1.81970912e+00) ==> Suspected discontinuity encountered at r=1.42999747e+00 (|T^5| = 1.59312943e+00) ==> Suspected discontinuity encountered at r=1.43999747e+00 (|T^5| = 1.39609953e+00) ==> Suspected discontinuity encountered at r=1.44999747e+00 (|T^5| = 1.22447030e+00) ==> Suspected discontinuity encountered at r=1.45999747e+00 (|T^5| = 1.07498969e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlRe.dat") ==> Suspected discontinuity encountered at r=1.37999747e+00 (|T^5| = 4.28960016e+01) ==> Suspected discontinuity encountered at r=1.38999747e+00 (|T^5| = 3.71959963e+01) ==> Suspected discontinuity encountered at r=1.39999747e+00 (|T^5| = 3.22229882e+01) ==> Suspected discontinuity encountered at r=1.40999747e+00 (|T^5| = 2.79307827e+01) ==> Suspected discontinuity encountered at r=1.41999747e+00 (|T^5| = 2.43076115e+01) ==> Suspected discontinuity encountered at r=1.42999747e+00 (|T^5| = 2.10993445e+01) ==> Suspected discontinuity encountered at r=1.43999747e+00 (|T^5| = 1.83667109e+01) ==> Suspected discontinuity encountered at r=1.44999747e+00 (|T^5| = 1.60055256e+01) ==> Suspected discontinuity encountered at r=1.45999747e+00 (|T^5| = 1.39579089e+01) ==> Suspected discontinuity encountered at r=1.46999747e+00 (|T^5| = 1.21696634e+01) ==> Suspected discontinuity encountered at r=1.47999747e+00 (|T^5| = 1.06453457e+01) ==> Suspected discontinuity encountered at r=1.48999747e+00 (|T^5| = 9.28475352e+00) ==> Suspected discontinuity encountered at r=1.49999747e+00 (|T^5| = 8.15382021e+00) ==> Suspected discontinuity encountered at r=1.50999747e+00 (|T^5| = 7.11766988e+00) ==> Suspected discontinuity encountered at r=1.51999747e+00 (|T^5| = 6.25755697e+00) ==> Suspected discontinuity encountered at r=1.52999747e+00 (|T^5| = 5.47079511e+00) ==> Suspected discontinuity encountered at r=1.53999747e+00 (|T^5| = 4.82149506e+00) ==> Suspected discontinuity encountered at r=1.54999747e+00 (|T^5| = 4.23391646e+00) ==> Suspected discontinuity encountered at r=1.55999747e+00 (|T^5| = 3.71239960e+00) ==> Suspected discontinuity encountered at r=1.56999747e+00 (|T^5| = 3.28405705e+00) ==> Suspected discontinuity encountered at r=1.57999747e+00 (|T^5| = 2.88153066e+00) ==> Suspected discontinuity encountered at r=1.58999747e+00 (|T^5| = 2.54954507e+00) ==> Suspected discontinuity encountered at r=1.59999747e+00 (|T^5| = 2.24126389e+00) ==> Suspected discontinuity encountered at r=1.60999747e+00 (|T^5| = 1.98335330e+00) ==> Suspected discontinuity encountered at r=1.61999747e+00 (|T^5| = 1.75680304e+00) ==> Suspected discontinuity encountered at r=1.62999747e+00 (|T^5| = 1.54656265e+00) ==> Suspected discontinuity encountered at r=1.63999747e+00 (|T^5| = 1.37298390e+00) ==> Suspected discontinuity encountered at r=1.64999747e+00 (|T^5| = 1.21295277e+00) ==> Suspected discontinuity encountered at r=1.65999747e+00 (|T^5| = 1.08324114e+00) ==> Suspected discontinuity encountered at r=9.65999747e+00 (|T^5| = 2.48310942e+01) ----------------------------------------------------------------------------------------------------- DIMER Al--Rf ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.77999614e+00 -2.85534120e+00 34 68 none Cutoff separation: 9.90680000e+00 -5.16623766e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -5.16623766e-12 yes 1st-Deriv 1.68959555e-03 ** NO ** 2nd-Deriv -1.19334361e-03 ** NO ** 3rd-Deriv 9.63000188e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.39000,9.90680] at 852 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlRf.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlRf.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlRf.dat") ==> Suspected discontinuity encountered at r=1.40999807e+00 (|T^5| = 2.23168839e+00) ==> Suspected discontinuity encountered at r=1.41999807e+00 (|T^5| = 1.95201725e+00) ==> Suspected discontinuity encountered at r=1.42999807e+00 (|T^5| = 1.70897692e+00) ==> Suspected discontinuity encountered at r=1.43999807e+00 (|T^5| = 1.49762521e+00) ==> Suspected discontinuity encountered at r=1.44999807e+00 (|T^5| = 1.31354773e+00) ==> Suspected discontinuity encountered at r=1.45999807e+00 (|T^5| = 1.15314894e+00) ==> Suspected discontinuity encountered at r=1.46999807e+00 (|T^5| = 1.01325562e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlRf.dat") ==> Suspected discontinuity encountered at r=1.40999807e+00 (|T^5| = 3.00236687e+01) ==> Suspected discontinuity encountered at r=1.41999807e+00 (|T^5| = 2.59922593e+01) ==> Suspected discontinuity encountered at r=1.42999807e+00 (|T^5| = 2.26782574e+01) ==> Suspected discontinuity encountered at r=1.43999807e+00 (|T^5| = 1.97093036e+01) ==> Suspected discontinuity encountered at r=1.44999807e+00 (|T^5| = 1.71509381e+01) ==> Suspected discontinuity encountered at r=1.45999807e+00 (|T^5| = 1.49726111e+01) ==> Suspected discontinuity encountered at r=1.46999807e+00 (|T^5| = 1.30638185e+01) ==> Suspected discontinuity encountered at r=1.47999807e+00 (|T^5| = 1.13985395e+01) ==> Suspected discontinuity encountered at r=1.48999807e+00 (|T^5| = 1.00013817e+01) ==> Suspected discontinuity encountered at r=1.49999807e+00 (|T^5| = 8.69311798e+00) ==> Suspected discontinuity encountered at r=1.50999807e+00 (|T^5| = 7.68214890e+00) ==> Suspected discontinuity encountered at r=1.51999807e+00 (|T^5| = 6.67448041e+00) ==> Suspected discontinuity encountered at r=1.52999807e+00 (|T^5| = 5.90435108e+00) ==> Suspected discontinuity encountered at r=1.53999807e+00 (|T^5| = 5.14609420e+00) ==> Suspected discontinuity encountered at r=1.54999807e+00 (|T^5| = 4.54577117e+00) ==> Suspected discontinuity encountered at r=1.55999807e+00 (|T^5| = 3.99545906e+00) ==> Suspected discontinuity encountered at r=1.56999807e+00 (|T^5| = 3.50979662e+00) ==> Suspected discontinuity encountered at r=1.57999807e+00 (|T^5| = 3.09818375e+00) ==> Suspected discontinuity encountered at r=1.58999807e+00 (|T^5| = 2.72905656e+00) ==> Suspected discontinuity encountered at r=1.59999807e+00 (|T^5| = 2.40968125e+00) ==> Suspected discontinuity encountered at r=1.60999807e+00 (|T^5| = 2.12884918e+00) ==> Suspected discontinuity encountered at r=1.61999807e+00 (|T^5| = 1.87826722e+00) ==> Suspected discontinuity encountered at r=1.62999807e+00 (|T^5| = 1.66313838e+00) ==> Suspected discontinuity encountered at r=1.63999807e+00 (|T^5| = 1.47073673e+00) ==> Suspected discontinuity encountered at r=1.64999807e+00 (|T^5| = 1.30910329e+00) ==> Suspected discontinuity encountered at r=1.65999807e+00 (|T^5| = 1.14908141e+00) ==> Suspected discontinuity encountered at r=1.66999807e+00 (|T^5| = 1.02909348e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--Rg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.41999450e+00 -2.36506793e+00 33 66 none Cutoff separation: 8.62389999e+00 -1.19684488e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.19684488e-11 yes 1st-Deriv 1.60767133e-03 ** NO ** 2nd-Deriv -1.30439675e-03 ** NO ** 3rd-Deriv 1.20920581e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.21000,8.62390] at 742 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlRg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlRg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlRg.dat") ==> Suspected discontinuity encountered at r=1.22999725e+00 (|T^5| = 4.64839347e+00) ==> Suspected discontinuity encountered at r=1.23999725e+00 (|T^5| = 3.98752582e+00) ==> Suspected discontinuity encountered at r=1.24999725e+00 (|T^5| = 3.42478931e+00) ==> Suspected discontinuity encountered at r=1.25999725e+00 (|T^5| = 2.94503874e+00) ==> Suspected discontinuity encountered at r=1.26999725e+00 (|T^5| = 2.53547872e+00) ==> Suspected discontinuity encountered at r=1.27999725e+00 (|T^5| = 2.18545498e+00) ==> Suspected discontinuity encountered at r=1.28999725e+00 (|T^5| = 1.88589123e+00) ==> Suspected discontinuity encountered at r=1.29999725e+00 (|T^5| = 1.62926229e+00) ==> Suspected discontinuity encountered at r=1.30999725e+00 (|T^5| = 1.40910379e+00) ==> Suspected discontinuity encountered at r=1.31999725e+00 (|T^5| = 1.22004243e+00) ==> Suspected discontinuity encountered at r=1.32999725e+00 (|T^5| = 1.05748616e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlRg.dat") ==> Suspected discontinuity encountered at r=1.22999725e+00 (|T^5| = 7.15661697e+01) ==> Suspected discontinuity encountered at r=1.23999725e+00 (|T^5| = 6.08837194e+01) ==> Suspected discontinuity encountered at r=1.24999725e+00 (|T^5| = 5.19303258e+01) ==> Suspected discontinuity encountered at r=1.25999725e+00 (|T^5| = 4.42435301e+01) ==> Suspected discontinuity encountered at r=1.26999725e+00 (|T^5| = 3.78338379e+01) ==> Suspected discontinuity encountered at r=1.27999725e+00 (|T^5| = 3.23354075e+01) ==> Suspected discontinuity encountered at r=1.28999725e+00 (|T^5| = 2.76966297e+01) ==> Suspected discontinuity encountered at r=1.29999725e+00 (|T^5| = 2.37349399e+01) ==> Suspected discontinuity encountered at r=1.30999725e+00 (|T^5| = 2.03942442e+01) ==> Suspected discontinuity encountered at r=1.31999725e+00 (|T^5| = 1.74947927e+01) ==> Suspected discontinuity encountered at r=1.32999725e+00 (|T^5| = 1.50735049e+01) ==> Suspected discontinuity encountered at r=1.33999725e+00 (|T^5| = 1.29764926e+01) ==> Suspected discontinuity encountered at r=1.34999725e+00 (|T^5| = 1.11722460e+01) ==> Suspected discontinuity encountered at r=1.35999725e+00 (|T^5| = 9.67669347e+00) ==> Suspected discontinuity encountered at r=1.36999725e+00 (|T^5| = 8.32281466e+00) ==> Suspected discontinuity encountered at r=1.37999725e+00 (|T^5| = 7.23106991e+00) ==> Suspected discontinuity encountered at r=1.38999725e+00 (|T^5| = 6.23858488e+00) ==> Suspected discontinuity encountered at r=1.39999725e+00 (|T^5| = 5.42595482e+00) ==> Suspected discontinuity encountered at r=1.40999725e+00 (|T^5| = 4.68966070e+00) ==> Suspected discontinuity encountered at r=1.41999725e+00 (|T^5| = 4.08797648e+00) ==> Suspected discontinuity encountered at r=1.42999725e+00 (|T^5| = 3.54654558e+00) ==> Suspected discontinuity encountered at r=1.43999725e+00 (|T^5| = 3.08599095e+00) ==> Suspected discontinuity encountered at r=1.44999725e+00 (|T^5| = 2.69296738e+00) ==> Suspected discontinuity encountered at r=1.45999725e+00 (|T^5| = 2.34226122e+00) ==> Suspected discontinuity encountered at r=1.46999725e+00 (|T^5| = 2.04932310e+00) ==> Suspected discontinuity encountered at r=1.47999725e+00 (|T^5| = 1.78319743e+00) ==> Suspected discontinuity encountered at r=1.48999725e+00 (|T^5| = 1.56797896e+00) ==> Suspected discontinuity encountered at r=1.49999725e+00 (|T^5| = 1.36324574e+00) ==> Suspected discontinuity encountered at r=1.50999725e+00 (|T^5| = 1.20054054e+00) ==> Suspected discontinuity encountered at r=1.51999725e+00 (|T^5| = 1.04897399e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--Rh ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.62999593e+00 -2.54649665e+00 32 64 none Cutoff separation: 9.37224999e+00 -1.18434451e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.18434451e-11 yes 1st-Deriv 1.59279494e-03 ** NO ** 2nd-Deriv -1.18913772e-03 ** NO ** 3rd-Deriv 1.01433765e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.31500,9.37225] at 806 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlRh.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlRh.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlRh.dat") ==> Suspected discontinuity encountered at r=1.33499797e+00 (|T^5| = 2.88030606e+00) ==> Suspected discontinuity encountered at r=1.34499797e+00 (|T^5| = 2.50049470e+00) ==> Suspected discontinuity encountered at r=1.35499797e+00 (|T^5| = 2.17316847e+00) ==> Suspected discontinuity encountered at r=1.36499797e+00 (|T^5| = 1.89055663e+00) ==> Suspected discontinuity encountered at r=1.37499797e+00 (|T^5| = 1.64640763e+00) ==> Suspected discontinuity encountered at r=1.38499797e+00 (|T^5| = 1.43517718e+00) ==> Suspected discontinuity encountered at r=1.39499797e+00 (|T^5| = 1.25232449e+00) ==> Suspected discontinuity encountered at r=1.40499797e+00 (|T^5| = 1.09379046e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlRh.dat") ==> Suspected discontinuity encountered at r=1.33499797e+00 (|T^5| = 4.09342421e+01) ==> Suspected discontinuity encountered at r=1.34499797e+00 (|T^5| = 3.51852852e+01) ==> Suspected discontinuity encountered at r=1.35499797e+00 (|T^5| = 3.03891912e+01) ==> Suspected discontinuity encountered at r=1.36499797e+00 (|T^5| = 2.62392793e+01) ==> Suspected discontinuity encountered at r=1.37499797e+00 (|T^5| = 2.26969739e+01) ==> Suspected discontinuity encountered at r=1.38499797e+00 (|T^5| = 1.96117289e+01) ==> Suspected discontinuity encountered at r=1.39499797e+00 (|T^5| = 1.70359005e+01) ==> Suspected discontinuity encountered at r=1.40499797e+00 (|T^5| = 1.47348592e+01) ==> Suspected discontinuity encountered at r=1.41499797e+00 (|T^5| = 1.27991992e+01) ==> Suspected discontinuity encountered at r=1.42499797e+00 (|T^5| = 1.11477540e+01) ==> Suspected discontinuity encountered at r=1.43499797e+00 (|T^5| = 9.65933583e+00) ==> Suspected discontinuity encountered at r=1.44499797e+00 (|T^5| = 8.44196241e+00) ==> Suspected discontinuity encountered at r=1.45499797e+00 (|T^5| = 7.33229449e+00) ==> Suspected discontinuity encountered at r=1.46499797e+00 (|T^5| = 6.41708446e+00) ==> Suspected discontinuity encountered at r=1.47499797e+00 (|T^5| = 5.58417201e+00) ==> Suspected discontinuity encountered at r=1.48499797e+00 (|T^5| = 4.89250654e+00) ==> Suspected discontinuity encountered at r=1.49499797e+00 (|T^5| = 4.27661032e+00) ==> Suspected discontinuity encountered at r=1.50499797e+00 (|T^5| = 3.73941850e+00) ==> Suspected discontinuity encountered at r=1.51499797e+00 (|T^5| = 3.28409637e+00) ==> Suspected discontinuity encountered at r=1.52499797e+00 (|T^5| = 2.87422748e+00) ==> Suspected discontinuity encountered at r=1.53499797e+00 (|T^5| = 2.52298067e+00) ==> Suspected discontinuity encountered at r=1.54499797e+00 (|T^5| = 2.22253581e+00) ==> Suspected discontinuity encountered at r=1.55499797e+00 (|T^5| = 1.94666968e+00) ==> Suspected discontinuity encountered at r=1.56499797e+00 (|T^5| = 1.71680552e+00) ==> Suspected discontinuity encountered at r=1.57499797e+00 (|T^5| = 1.51360984e+00) ==> Suspected discontinuity encountered at r=1.58499797e+00 (|T^5| = 1.32744568e+00) ==> Suspected discontinuity encountered at r=1.59499797e+00 (|T^5| = 1.17782173e+00) ==> Suspected discontinuity encountered at r=1.60499797e+00 (|T^5| = 1.03739702e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--Rn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.70999941e+00 -2.40725830e-01 32 64 none Cutoff separation: 9.65734999e+00 -8.82726699e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -8.82726699e-13 yes 1st-Deriv 1.46125304e-04 ** NO ** 2nd-Deriv -1.05872607e-04 ** NO ** 3rd-Deriv 8.76435332e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.35500,9.65735] at 831 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlRn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlRn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlRn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlRn.dat") ==> Suspected discontinuity encountered at r=1.37499970e+00 (|T^5| = 3.06888427e+00) ==> Suspected discontinuity encountered at r=1.38499970e+00 (|T^5| = 2.65980698e+00) ==> Suspected discontinuity encountered at r=1.39499970e+00 (|T^5| = 2.30630156e+00) ==> Suspected discontinuity encountered at r=1.40499970e+00 (|T^5| = 1.99618013e+00) ==> Suspected discontinuity encountered at r=1.41499970e+00 (|T^5| = 1.73509384e+00) ==> Suspected discontinuity encountered at r=1.42499970e+00 (|T^5| = 1.50703466e+00) ==> Suspected discontinuity encountered at r=1.43499970e+00 (|T^5| = 1.31176435e+00) ==> Suspected discontinuity encountered at r=1.44499970e+00 (|T^5| = 1.14107277e+00) ==> Suspected discontinuity encountered at r=9.62499970e+00 (|T^5| = 3.11483261e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--Ru ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.66999486e+00 -2.29948222e+00 32 64 none Cutoff separation: 9.51480000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.41673397e-03 ** NO ** 2nd-Deriv -1.04185280e-03 ** NO ** 3rd-Deriv 8.75340882e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.33500,9.51480] at 818 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlRu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlRu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlRu.dat") ==> Suspected discontinuity encountered at r=1.35499743e+00 (|T^5| = 2.35221766e+00) ==> Suspected discontinuity encountered at r=1.36499743e+00 (|T^5| = 2.04639340e+00) ==> Suspected discontinuity encountered at r=1.37499743e+00 (|T^5| = 1.78205755e+00) ==> Suspected discontinuity encountered at r=1.38499743e+00 (|T^5| = 1.55349577e+00) ==> Suspected discontinuity encountered at r=1.39499743e+00 (|T^5| = 1.35552030e+00) ==> Suspected discontinuity encountered at r=1.40499743e+00 (|T^5| = 1.18395019e+00) ==> Suspected discontinuity encountered at r=1.41499743e+00 (|T^5| = 1.03508925e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlRu.dat") ==> Suspected discontinuity encountered at r=1.35499743e+00 (|T^5| = 3.29674436e+01) ==> Suspected discontinuity encountered at r=1.36499743e+00 (|T^5| = 2.83504239e+01) ==> Suspected discontinuity encountered at r=1.37499743e+00 (|T^5| = 2.45685416e+01) ==> Suspected discontinuity encountered at r=1.38499743e+00 (|T^5| = 2.12531289e+01) ==> Suspected discontinuity encountered at r=1.39499743e+00 (|T^5| = 1.84135438e+01) ==> Suspected discontinuity encountered at r=1.40499743e+00 (|T^5| = 1.59591206e+01) ==> Suspected discontinuity encountered at r=1.41499743e+00 (|T^5| = 1.38597282e+01) ==> Suspected discontinuity encountered at r=1.42499743e+00 (|T^5| = 1.20587429e+01) ==> Suspected discontinuity encountered at r=1.43499743e+00 (|T^5| = 1.04545608e+01) ==> Suspected discontinuity encountered at r=1.44499743e+00 (|T^5| = 9.14451385e+00) ==> Suspected discontinuity encountered at r=1.45499743e+00 (|T^5| = 7.92952741e+00) ==> Suspected discontinuity encountered at r=1.46499743e+00 (|T^5| = 6.94853897e+00) ==> Suspected discontinuity encountered at r=1.47499743e+00 (|T^5| = 6.04392693e+00) ==> Suspected discontinuity encountered at r=1.48499743e+00 (|T^5| = 5.29971784e+00) ==> Suspected discontinuity encountered at r=1.49499743e+00 (|T^5| = 4.62111136e+00) ==> Suspected discontinuity encountered at r=1.50499743e+00 (|T^5| = 4.05938824e+00) ==> Suspected discontinuity encountered at r=1.51499743e+00 (|T^5| = 3.53876419e+00) ==> Suspected discontinuity encountered at r=1.52499743e+00 (|T^5| = 3.12664131e+00) ==> Suspected discontinuity encountered at r=1.53499743e+00 (|T^5| = 2.72247387e+00) ==> Suspected discontinuity encountered at r=1.54499743e+00 (|T^5| = 2.40728271e+00) ==> Suspected discontinuity encountered at r=1.55499743e+00 (|T^5| = 2.10897850e+00) ==> Suspected discontinuity encountered at r=1.56499743e+00 (|T^5| = 1.85727706e+00) ==> Suspected discontinuity encountered at r=1.57499743e+00 (|T^5| = 1.63618945e+00) ==> Suspected discontinuity encountered at r=1.58499743e+00 (|T^5| = 1.44130078e+00) ==> Suspected discontinuity encountered at r=1.59499743e+00 (|T^5| = 1.27130251e+00) ==> Suspected discontinuity encountered at r=1.60499743e+00 (|T^5| = 1.12526770e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--S ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.25999876e+00 -3.43175270e+00 31 62 none Cutoff separation: 8.05372501e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.49793235e-03 ** NO ** 2nd-Deriv -2.17026514e-03 ** NO ** 3rd-Deriv 2.15278177e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.13000,8.05373] at 693 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlS.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlS.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlS.dat") ==> Suspected discontinuity encountered at r=1.14999938e+00 (|T^5| = 1.06029450e+01) ==> Suspected discontinuity encountered at r=1.15999938e+00 (|T^5| = 8.99957983e+00) ==> Suspected discontinuity encountered at r=1.16999938e+00 (|T^5| = 7.64952013e+00) ==> Suspected discontinuity encountered at r=1.17999938e+00 (|T^5| = 6.51085035e+00) ==> Suspected discontinuity encountered at r=1.18999938e+00 (|T^5| = 5.54926434e+00) ==> Suspected discontinuity encountered at r=1.19999938e+00 (|T^5| = 4.73591111e+00) ==> Suspected discontinuity encountered at r=1.20999938e+00 (|T^5| = 4.04713895e+00) ==> Suspected discontinuity encountered at r=1.21999938e+00 (|T^5| = 3.46292169e+00) ==> Suspected discontinuity encountered at r=1.22999938e+00 (|T^5| = 2.96685857e+00) ==> Suspected discontinuity encountered at r=1.23999938e+00 (|T^5| = 2.54496035e+00) ==> Suspected discontinuity encountered at r=1.24999938e+00 (|T^5| = 2.18578680e+00) ==> Suspected discontinuity encountered at r=1.25999938e+00 (|T^5| = 1.87953553e+00) ==> Suspected discontinuity encountered at r=1.26999938e+00 (|T^5| = 1.61811643e+00) ==> Suspected discontinuity encountered at r=1.27999938e+00 (|T^5| = 1.39470194e+00) ==> Suspected discontinuity encountered at r=1.28999938e+00 (|T^5| = 1.20349599e+00) ==> Suspected discontinuity encountered at r=1.29999938e+00 (|T^5| = 1.03969198e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlS.dat") ==> Suspected discontinuity encountered at r=1.14999938e+00 (|T^5| = 1.74540919e+02) ==> Suspected discontinuity encountered at r=1.15999938e+00 (|T^5| = 1.46916534e+02) ==> Suspected discontinuity encountered at r=1.16999938e+00 (|T^5| = 1.23836765e+02) ==> Suspected discontinuity encountered at r=1.17999938e+00 (|T^5| = 1.04471089e+02) ==> Suspected discontinuity encountered at r=1.18999938e+00 (|T^5| = 8.83220071e+01) ==> Suspected discontinuity encountered at r=1.19999938e+00 (|T^5| = 7.47501459e+01) ==> Suspected discontinuity encountered at r=1.20999938e+00 (|T^5| = 6.33295592e+01) ==> Suspected discontinuity encountered at r=1.21999938e+00 (|T^5| = 5.37995111e+01) ==> Suspected discontinuity encountered at r=1.22999938e+00 (|T^5| = 4.56563352e+01) ==> Suspected discontinuity encountered at r=1.23999938e+00 (|T^5| = 3.88968672e+01) ==> Suspected discontinuity encountered at r=1.24999938e+00 (|T^5| = 3.31178302e+01) ==> Suspected discontinuity encountered at r=1.25999938e+00 (|T^5| = 2.82608312e+01) ==> Suspected discontinuity encountered at r=1.26999938e+00 (|T^5| = 2.41381984e+01) ==> Suspected discontinuity encountered at r=1.27999938e+00 (|T^5| = 2.06454044e+01) ==> Suspected discontinuity encountered at r=1.28999938e+00 (|T^5| = 1.76702403e+01) ==> Suspected discontinuity encountered at r=1.29999938e+00 (|T^5| = 1.51671453e+01) ==> Suspected discontinuity encountered at r=1.30999938e+00 (|T^5| = 1.29897539e+01) ==> Suspected discontinuity encountered at r=1.31999938e+00 (|T^5| = 1.11920091e+01) ==> Suspected discontinuity encountered at r=1.32999938e+00 (|T^5| = 9.60093116e+00) ==> Suspected discontinuity encountered at r=1.33999938e+00 (|T^5| = 8.29303408e+00) ==> Suspected discontinuity encountered at r=1.34999938e+00 (|T^5| = 7.12583002e+00) ==> Suspected discontinuity encountered at r=1.35999938e+00 (|T^5| = 6.17497373e+00) ==> Suspected discontinuity encountered at r=1.36999938e+00 (|T^5| = 5.31358059e+00) ==> Suspected discontinuity encountered at r=1.37999938e+00 (|T^5| = 4.61370294e+00) ==> Suspected discontinuity encountered at r=1.38999938e+00 (|T^5| = 3.98061734e+00) ==> Suspected discontinuity encountered at r=1.39999938e+00 (|T^5| = 3.46015577e+00) ==> Suspected discontinuity encountered at r=1.40999938e+00 (|T^5| = 2.99697304e+00) ==> Suspected discontinuity encountered at r=1.41999938e+00 (|T^5| = 2.60645498e+00) ==> Suspected discontinuity encountered at r=1.42999938e+00 (|T^5| = 2.26094317e+00) ==> Suspected discontinuity encountered at r=1.43999938e+00 (|T^5| = 1.97234879e+00) ==> Suspected discontinuity encountered at r=1.44999938e+00 (|T^5| = 1.71521882e+00) ==> Suspected discontinuity encountered at r=1.45999938e+00 (|T^5| = 1.49675527e+00) ==> Suspected discontinuity encountered at r=1.46999938e+00 (|T^5| = 1.30394249e+00) ==> Suspected discontinuity encountered at r=1.47999938e+00 (|T^5| = 1.14334844e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--Sb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.59999813e+00 -2.88515983e+00 32 64 none Cutoff separation: 9.26534501e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.82545009e-03 ** NO ** 2nd-Deriv -1.37859205e-03 ** NO ** 3rd-Deriv 1.18868312e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.30000,9.26535] at 797 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlSb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlSb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlSb.dat") ==> Suspected discontinuity encountered at r=1.31999906e+00 (|T^5| = 3.52211070e+00) ==> Suspected discontinuity encountered at r=1.32999906e+00 (|T^5| = 3.05283569e+00) ==> Suspected discontinuity encountered at r=1.33999906e+00 (|T^5| = 2.64900336e+00) ==> Suspected discontinuity encountered at r=1.34999906e+00 (|T^5| = 2.30100522e+00) ==> Suspected discontinuity encountered at r=1.35999906e+00 (|T^5| = 2.00070250e+00) ==> Suspected discontinuity encountered at r=1.36999906e+00 (|T^5| = 1.74148408e+00) ==> Suspected discontinuity encountered at r=1.37999906e+00 (|T^5| = 1.51729607e+00) ==> Suspected discontinuity encountered at r=1.38999906e+00 (|T^5| = 1.32328629e+00) ==> Suspected discontinuity encountered at r=1.39999906e+00 (|T^5| = 1.15526746e+00) ==> Suspected discontinuity encountered at r=1.40999906e+00 (|T^5| = 1.00946030e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlSb.dat") ==> Suspected discontinuity encountered at r=1.31999906e+00 (|T^5| = 5.05234558e+01) ==> Suspected discontinuity encountered at r=1.32999906e+00 (|T^5| = 4.35063189e+01) ==> Suspected discontinuity encountered at r=1.33999906e+00 (|T^5| = 3.74461018e+01) ==> Suspected discontinuity encountered at r=1.34999906e+00 (|T^5| = 3.22837266e+01) ==> Suspected discontinuity encountered at r=1.35999906e+00 (|T^5| = 2.78645162e+01) ==> Suspected discontinuity encountered at r=1.36999906e+00 (|T^5| = 2.41029604e+01) ==> Suspected discontinuity encountered at r=1.37999906e+00 (|T^5| = 2.08172414e+01) ==> Suspected discontinuity encountered at r=1.38999906e+00 (|T^5| = 1.80392275e+01) ==> Suspected discontinuity encountered at r=1.39999906e+00 (|T^5| = 1.56401628e+01) ==> Suspected discontinuity encountered at r=1.40999906e+00 (|T^5| = 1.35704804e+01) ==> Suspected discontinuity encountered at r=1.41999906e+00 (|T^5| = 1.17662431e+01) ==> Suspected discontinuity encountered at r=1.42999906e+00 (|T^5| = 1.02651013e+01) ==> Suspected discontinuity encountered at r=1.43999906e+00 (|T^5| = 8.89996179e+00) ==> Suspected discontinuity encountered at r=1.44999906e+00 (|T^5| = 7.77028210e+00) ==> Suspected discontinuity encountered at r=1.45999906e+00 (|T^5| = 6.77120165e+00) ==> Suspected discontinuity encountered at r=1.46999906e+00 (|T^5| = 5.90592159e+00) ==> Suspected discontinuity encountered at r=1.47999906e+00 (|T^5| = 5.16728674e+00) ==> Suspected discontinuity encountered at r=1.48999906e+00 (|T^5| = 4.50343119e+00) ==> Suspected discontinuity encountered at r=1.49999906e+00 (|T^5| = 3.95784563e+00) ==> Suspected discontinuity encountered at r=1.50999906e+00 (|T^5| = 3.45342620e+00) ==> Suspected discontinuity encountered at r=1.51999906e+00 (|T^5| = 3.03070416e+00) ==> Suspected discontinuity encountered at r=1.52999906e+00 (|T^5| = 2.66718939e+00) ==> Suspected discontinuity encountered at r=1.53999906e+00 (|T^5| = 2.32713386e+00) ==> Suspected discontinuity encountered at r=1.54999906e+00 (|T^5| = 2.05819621e+00) ==> Suspected discontinuity encountered at r=1.55999906e+00 (|T^5| = 1.80667518e+00) ==> Suspected discontinuity encountered at r=1.56999906e+00 (|T^5| = 1.58333994e+00) ==> Suspected discontinuity encountered at r=1.57999906e+00 (|T^5| = 1.40645424e+00) ==> Suspected discontinuity encountered at r=1.58999906e+00 (|T^5| = 1.23327737e+00) ==> Suspected discontinuity encountered at r=1.59999906e+00 (|T^5| = 1.08768087e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--Sc ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.90999970e+00 -2.10939916e+00 34 68 none Cutoff separation: 1.03700500e+01 -4.32137182e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -4.32137182e-12 yes 1st-Deriv 1.19246005e-03 ** NO ** 2nd-Deriv -8.04598342e-04 ** NO ** 3rd-Deriv 6.20286770e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.45500,10.37005] at 892 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlSc.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlSc.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlSc.dat") ==> Suspected discontinuity encountered at r=1.47499985e+00 (|T^5| = 1.21492667e+00) ==> Suspected discontinuity encountered at r=1.48499985e+00 (|T^5| = 1.06898157e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlSc.dat") ==> Suspected discontinuity encountered at r=1.47499985e+00 (|T^5| = 1.56197139e+01) ==> Suspected discontinuity encountered at r=1.48499985e+00 (|T^5| = 1.36226216e+01) ==> Suspected discontinuity encountered at r=1.49499985e+00 (|T^5| = 1.19578467e+01) ==> Suspected discontinuity encountered at r=1.50499985e+00 (|T^5| = 1.04190730e+01) ==> Suspected discontinuity encountered at r=1.51499985e+00 (|T^5| = 9.17054858e+00) ==> Suspected discontinuity encountered at r=1.52499985e+00 (|T^5| = 8.02058882e+00) ==> Suspected discontinuity encountered at r=1.53499985e+00 (|T^5| = 7.04721235e+00) ==> Suspected discontinuity encountered at r=1.54499985e+00 (|T^5| = 6.19412623e+00) ==> Suspected discontinuity encountered at r=1.55499985e+00 (|T^5| = 5.43490947e+00) ==> Suspected discontinuity encountered at r=1.56499985e+00 (|T^5| = 4.79222217e+00) ==> Suspected discontinuity encountered at r=1.57499985e+00 (|T^5| = 4.22678328e+00) ==> Suspected discontinuity encountered at r=1.58499985e+00 (|T^5| = 3.70364156e+00) ==> Suspected discontinuity encountered at r=1.59499985e+00 (|T^5| = 3.29218134e+00) ==> Suspected discontinuity encountered at r=1.60499985e+00 (|T^5| = 2.88347933e+00) ==> Suspected discontinuity encountered at r=1.61499985e+00 (|T^5| = 2.56605848e+00) ==> Suspected discontinuity encountered at r=1.62499985e+00 (|T^5| = 2.25660694e+00) ==> Suspected discontinuity encountered at r=1.63499985e+00 (|T^5| = 2.00212416e+00) ==> Suspected discontinuity encountered at r=1.64499985e+00 (|T^5| = 1.76953244e+00) ==> Suspected discontinuity encountered at r=1.65499985e+00 (|T^5| = 1.57441884e+00) ==> Suspected discontinuity encountered at r=1.66499985e+00 (|T^5| = 1.38550629e+00) ==> Suspected discontinuity encountered at r=1.67499985e+00 (|T^5| = 1.24032729e+00) ==> Suspected discontinuity encountered at r=1.68499985e+00 (|T^5| = 1.09398890e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--Se ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.40999898e+00 -3.02137335e+00 33 66 none Cutoff separation: 8.58826500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.06234165e-03 ** NO ** 2nd-Deriv -1.68027021e-03 ** NO ** 3rd-Deriv 1.56328619e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.20500,8.58827] at 739 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlSe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlSe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlSe.dat") ==> Suspected discontinuity encountered at r=1.22499949e+00 (|T^5| = 6.10341795e+00) ==> Suspected discontinuity encountered at r=1.23499949e+00 (|T^5| = 5.23239244e+00) ==> Suspected discontinuity encountered at r=1.24499949e+00 (|T^5| = 4.49126431e+00) ==> Suspected discontinuity encountered at r=1.25499949e+00 (|T^5| = 3.85979971e+00) ==> Suspected discontinuity encountered at r=1.26499949e+00 (|T^5| = 3.32101808e+00) ==> Suspected discontinuity encountered at r=1.27499949e+00 (|T^5| = 2.86093321e+00) ==> Suspected discontinuity encountered at r=1.28499949e+00 (|T^5| = 2.46733574e+00) ==> Suspected discontinuity encountered at r=1.29499949e+00 (|T^5| = 2.13037098e+00) ==> Suspected discontinuity encountered at r=1.30499949e+00 (|T^5| = 1.84149818e+00) ==> Suspected discontinuity encountered at r=1.31499949e+00 (|T^5| = 1.59353613e+00) ==> Suspected discontinuity encountered at r=1.32499949e+00 (|T^5| = 1.38047108e+00) ==> Suspected discontinuity encountered at r=1.33499949e+00 (|T^5| = 1.19719941e+00) ==> Suspected discontinuity encountered at r=1.34499949e+00 (|T^5| = 1.03931552e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlSe.dat") ==> Suspected discontinuity encountered at r=1.22499949e+00 (|T^5| = 9.43777926e+01) ==> Suspected discontinuity encountered at r=1.23499949e+00 (|T^5| = 8.02418595e+01) ==> Suspected discontinuity encountered at r=1.24499949e+00 (|T^5| = 6.83114722e+01) ==> Suspected discontinuity encountered at r=1.25499949e+00 (|T^5| = 5.82709159e+01) ==> Suspected discontinuity encountered at r=1.26499949e+00 (|T^5| = 4.97181278e+01) ==> Suspected discontinuity encountered at r=1.27499949e+00 (|T^5| = 4.25104257e+01) ==> Suspected discontinuity encountered at r=1.28499949e+00 (|T^5| = 3.63785391e+01) ==> Suspected discontinuity encountered at r=1.29499949e+00 (|T^5| = 3.11461505e+01) ==> Suspected discontinuity encountered at r=1.30499949e+00 (|T^5| = 2.67481315e+01) ==> Suspected discontinuity encountered at r=1.31499949e+00 (|T^5| = 2.29563290e+01) ==> Suspected discontinuity encountered at r=1.32499949e+00 (|T^5| = 1.97373113e+01) ==> Suspected discontinuity encountered at r=1.33499949e+00 (|T^5| = 1.69928238e+01) ==> Suspected discontinuity encountered at r=1.34499949e+00 (|T^5| = 1.46379251e+01) ==> Suspected discontinuity encountered at r=1.35499949e+00 (|T^5| = 1.26358854e+01) ==> Suspected discontinuity encountered at r=1.36499949e+00 (|T^5| = 1.09085356e+01) ==> Suspected discontinuity encountered at r=1.37499949e+00 (|T^5| = 9.42284214e+00) ==> Suspected discontinuity encountered at r=1.38499949e+00 (|T^5| = 8.17226263e+00) ==> Suspected discontinuity encountered at r=1.39499949e+00 (|T^5| = 7.06275200e+00) ==> Suspected discontinuity encountered at r=1.40499949e+00 (|T^5| = 6.13415221e+00) ==> Suspected discontinuity encountered at r=1.41499949e+00 (|T^5| = 5.32102718e+00) ==> Suspected discontinuity encountered at r=1.42499949e+00 (|T^5| = 4.63031002e+00) ==> Suspected discontinuity encountered at r=1.43499949e+00 (|T^5| = 4.01651397e+00) ==> Suspected discontinuity encountered at r=1.44499949e+00 (|T^5| = 3.50604268e+00) ==> Suspected discontinuity encountered at r=1.45499949e+00 (|T^5| = 3.05263453e+00) ==> Suspected discontinuity encountered at r=1.46499949e+00 (|T^5| = 2.66105020e+00) ==> Suspected discontinuity encountered at r=1.47499949e+00 (|T^5| = 2.32516494e+00) ==> Suspected discontinuity encountered at r=1.48499949e+00 (|T^5| = 2.03196603e+00) ==> Suspected discontinuity encountered at r=1.49499949e+00 (|T^5| = 1.77483780e+00) ==> Suspected discontinuity encountered at r=1.50499949e+00 (|T^5| = 1.55862938e+00) ==> Suspected discontinuity encountered at r=1.51499949e+00 (|T^5| = 1.35969187e+00) ==> Suspected discontinuity encountered at r=1.52499949e+00 (|T^5| = 1.19824636e+00) ==> Suspected discontinuity encountered at r=1.53499949e+00 (|T^5| = 1.04649131e+00) ==> Suspected discontinuity encountered at r=8.55499949e+00 (|T^5| = 1.25502641e+01) ----------------------------------------------------------------------------------------------------- DIMER Al--Sg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.63999707e+00 -4.08054300e+00 32 64 none Cutoff separation: 9.40790000e+00 -7.78970638e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -7.78970638e-12 yes 1st-Deriv 2.54262977e-03 ** NO ** 2nd-Deriv -1.89106557e-03 ** NO ** 3rd-Deriv 1.60697134e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.32000,9.40790] at 809 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlSg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlSg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlSg.dat") ==> Suspected discontinuity encountered at r=1.33999853e+00 (|T^5| = 4.50021192e+00) ==> Suspected discontinuity encountered at r=1.34999853e+00 (|T^5| = 3.90898094e+00) ==> Suspected discontinuity encountered at r=1.35999853e+00 (|T^5| = 3.39899513e+00) ==> Suspected discontinuity encountered at r=1.36999853e+00 (|T^5| = 2.95846924e+00) ==> Suspected discontinuity encountered at r=1.37999853e+00 (|T^5| = 2.57771868e+00) ==> Suspected discontinuity encountered at r=1.38999853e+00 (|T^5| = 2.24809749e+00) ==> Suspected discontinuity encountered at r=1.39999853e+00 (|T^5| = 1.96262802e+00) ==> Suspected discontinuity encountered at r=1.40999853e+00 (|T^5| = 1.71500809e+00) ==> Suspected discontinuity encountered at r=1.41999853e+00 (|T^5| = 1.50006235e+00) ==> Suspected discontinuity encountered at r=1.42999853e+00 (|T^5| = 1.31328943e+00) ==> Suspected discontinuity encountered at r=1.43999853e+00 (|T^5| = 1.15082700e+00) ==> Suspected discontinuity encountered at r=1.44999853e+00 (|T^5| = 1.00937617e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlSg.dat") ==> Suspected discontinuity encountered at r=1.33999853e+00 (|T^5| = 6.36344126e+01) ==> Suspected discontinuity encountered at r=1.34999853e+00 (|T^5| = 5.48535939e+01) ==> Suspected discontinuity encountered at r=1.35999853e+00 (|T^5| = 4.73178071e+01) ==> Suspected discontinuity encountered at r=1.36999853e+00 (|T^5| = 4.09484946e+01) ==> Suspected discontinuity encountered at r=1.37999853e+00 (|T^5| = 3.53764240e+01) ==> Suspected discontinuity encountered at r=1.38999853e+00 (|T^5| = 3.06384871e+01) ==> Suspected discontinuity encountered at r=1.39999853e+00 (|T^5| = 2.65704357e+01) ==> Suspected discontinuity encountered at r=1.40999853e+00 (|T^5| = 2.30398987e+01) ==> Suspected discontinuity encountered at r=1.41999853e+00 (|T^5| = 2.00277063e+01) ==> Suspected discontinuity encountered at r=1.42999853e+00 (|T^5| = 1.73838351e+01) ==> Suspected discontinuity encountered at r=1.43999853e+00 (|T^5| = 1.51761890e+01) ==> Suspected discontinuity encountered at r=1.44999853e+00 (|T^5| = 1.31557774e+01) ==> Suspected discontinuity encountered at r=1.45999853e+00 (|T^5| = 1.15275405e+01) ==> Suspected discontinuity encountered at r=1.46999853e+00 (|T^5| = 1.00273748e+01) ==> Suspected discontinuity encountered at r=1.47999853e+00 (|T^5| = 8.77664376e+00) ==> Suspected discontinuity encountered at r=1.48999853e+00 (|T^5| = 7.65188144e+00) ==> Suspected discontinuity encountered at r=1.49999853e+00 (|T^5| = 6.72467868e+00) ==> Suspected discontinuity encountered at r=1.50999853e+00 (|T^5| = 5.86796352e+00) ==> Suspected discontinuity encountered at r=1.51999853e+00 (|T^5| = 5.14930228e+00) ==> Suspected discontinuity encountered at r=1.52999853e+00 (|T^5| = 4.51916976e+00) ==> Suspected discontinuity encountered at r=1.53999853e+00 (|T^5| = 3.98226591e+00) ==> Suspected discontinuity encountered at r=1.54999853e+00 (|T^5| = 3.46231146e+00) ==> Suspected discontinuity encountered at r=1.55999853e+00 (|T^5| = 3.09022484e+00) ==> Suspected discontinuity encountered at r=1.56999853e+00 (|T^5| = 2.69035257e+00) ==> Suspected discontinuity encountered at r=1.57999853e+00 (|T^5| = 2.38008918e+00) ==> Suspected discontinuity encountered at r=1.58999853e+00 (|T^5| = 2.09887894e+00) ==> Suspected discontinuity encountered at r=1.59999853e+00 (|T^5| = 1.85203704e+00) ==> Suspected discontinuity encountered at r=1.60999853e+00 (|T^5| = 1.63206023e+00) ==> Suspected discontinuity encountered at r=1.61999853e+00 (|T^5| = 1.44498244e+00) ==> Suspected discontinuity encountered at r=1.62999853e+00 (|T^5| = 1.28130145e+00) ==> Suspected discontinuity encountered at r=1.63999853e+00 (|T^5| = 1.12665895e+00) ==> Suspected discontinuity encountered at r=1.64999853e+00 (|T^5| = 1.00255394e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--Si ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.31999997e+00 -2.92506963e+00 32 64 none Cutoff separation: 8.26754000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.07406906e-03 ** NO ** 2nd-Deriv -1.75538761e-03 ** NO ** 3rd-Deriv 1.69701763e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.16000,8.26754] at 711 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlSi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlSi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlSi.dat") ==> Suspected discontinuity encountered at r=1.17999998e+00 (|T^5| = 7.60109682e+00) ==> Suspected discontinuity encountered at r=1.18999998e+00 (|T^5| = 6.47852691e+00) ==> Suspected discontinuity encountered at r=1.19999998e+00 (|T^5| = 5.52907113e+00) ==> Suspected discontinuity encountered at r=1.20999998e+00 (|T^5| = 4.72490228e+00) ==> Suspected discontinuity encountered at r=1.21999998e+00 (|T^5| = 4.04296558e+00) ==> Suspected discontinuity encountered at r=1.22999998e+00 (|T^5| = 3.46379178e+00) ==> Suspected discontinuity encountered at r=1.23999998e+00 (|T^5| = 2.97127326e+00) ==> Suspected discontinuity encountered at r=1.24999998e+00 (|T^5| = 2.55195755e+00) ==> Suspected discontinuity encountered at r=1.25999998e+00 (|T^5| = 2.19443048e+00) ==> Suspected discontinuity encountered at r=1.26999998e+00 (|T^5| = 1.88922195e+00) ==> Suspected discontinuity encountered at r=1.27999998e+00 (|T^5| = 1.62840797e+00) ==> Suspected discontinuity encountered at r=1.28999998e+00 (|T^5| = 1.40516477e+00) ==> Suspected discontinuity encountered at r=1.29999998e+00 (|T^5| = 1.21394199e+00) ==> Suspected discontinuity encountered at r=1.30999998e+00 (|T^5| = 1.04988036e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlSi.dat") ==> Suspected discontinuity encountered at r=1.17999998e+00 (|T^5| = 1.21927496e+02) ==> Suspected discontinuity encountered at r=1.18999998e+00 (|T^5| = 1.03167909e+02) ==> Suspected discontinuity encountered at r=1.19999998e+00 (|T^5| = 8.72032076e+01) ==> Suspected discontinuity encountered at r=1.20999998e+00 (|T^5| = 7.39980577e+01) ==> Suspected discontinuity encountered at r=1.21999998e+00 (|T^5| = 6.27344010e+01) ==> Suspected discontinuity encountered at r=1.22999998e+00 (|T^5| = 5.33489549e+01) ==> Suspected discontinuity encountered at r=1.23999998e+00 (|T^5| = 4.54057255e+01) ==> Suspected discontinuity encountered at r=1.24999998e+00 (|T^5| = 3.86360712e+01) ==> Suspected discontinuity encountered at r=1.25999998e+00 (|T^5| = 3.30215045e+01) ==> Suspected discontinuity encountered at r=1.26999998e+00 (|T^5| = 2.81687127e+01) ==> Suspected discontinuity encountered at r=1.27999998e+00 (|T^5| = 2.40993915e+01) ==> Suspected discontinuity encountered at r=1.28999998e+00 (|T^5| = 2.06450065e+01) ==> Suspected discontinuity encountered at r=1.29999998e+00 (|T^5| = 1.76822330e+01) ==> Suspected discontinuity encountered at r=1.30999998e+00 (|T^5| = 1.51924145e+01) ==> Suspected discontinuity encountered at r=1.31999998e+00 (|T^5| = 1.30449794e+01) ==> Suspected discontinuity encountered at r=1.32999998e+00 (|T^5| = 1.12272344e+01) ==> Suspected discontinuity encountered at r=1.33999998e+00 (|T^5| = 9.66480599e+00) ==> Suspected discontinuity encountered at r=1.34999998e+00 (|T^5| = 8.34017809e+00) ==> Suspected discontinuity encountered at r=1.35999998e+00 (|T^5| = 7.18604227e+00) ==> Suspected discontinuity encountered at r=1.36999998e+00 (|T^5| = 6.22585085e+00) ==> Suspected discontinuity encountered at r=1.37999998e+00 (|T^5| = 5.37177016e+00) ==> Suspected discontinuity encountered at r=1.38999998e+00 (|T^5| = 4.65571678e+00) ==> Suspected discontinuity encountered at r=1.39999998e+00 (|T^5| = 4.03594866e+00) ==> Suspected discontinuity encountered at r=1.40999998e+00 (|T^5| = 3.50317345e+00) ==> Suspected discontinuity encountered at r=1.41999998e+00 (|T^5| = 3.03862202e+00) ==> Suspected discontinuity encountered at r=1.42999998e+00 (|T^5| = 2.64516938e+00) ==> Suspected discontinuity encountered at r=1.43999998e+00 (|T^5| = 2.29806914e+00) ==> Suspected discontinuity encountered at r=1.44999998e+00 (|T^5| = 2.00741854e+00) ==> Suspected discontinuity encountered at r=1.45999998e+00 (|T^5| = 1.74409503e+00) ==> Suspected discontinuity encountered at r=1.46999998e+00 (|T^5| = 1.52598247e+00) ==> Suspected discontinuity encountered at r=1.47999998e+00 (|T^5| = 1.33080873e+00) ==> Suspected discontinuity encountered at r=1.48999998e+00 (|T^5| = 1.16523805e+00) ==> Suspected discontinuity encountered at r=1.49999998e+00 (|T^5| = 1.01781228e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--Sm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.18999785e+00 -1.18517162e+00 33 66 none Cutoff separation: 1.13678500e+01 -1.57006764e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.57006764e-12 yes 1st-Deriv 6.11179256e-04 ** NO ** 2nd-Deriv -3.76189282e-04 ** NO ** 3rd-Deriv 2.64558867e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.59500,11.36785] at 978 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlSm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlSm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlSm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlSm.dat") ==> Suspected discontinuity encountered at r=1.61499893e+00 (|T^5| = 4.32938870e+00) ==> Suspected discontinuity encountered at r=1.62499893e+00 (|T^5| = 3.83065339e+00) ==> Suspected discontinuity encountered at r=1.63499893e+00 (|T^5| = 3.38178790e+00) ==> Suspected discontinuity encountered at r=1.64499893e+00 (|T^5| = 3.00232293e+00) ==> Suspected discontinuity encountered at r=1.65499893e+00 (|T^5| = 2.65509374e+00) ==> Suspected discontinuity encountered at r=1.66499893e+00 (|T^5| = 2.35890589e+00) ==> Suspected discontinuity encountered at r=1.67499893e+00 (|T^5| = 2.08786923e+00) ==> Suspected discontinuity encountered at r=1.68499893e+00 (|T^5| = 1.85815599e+00) ==> Suspected discontinuity encountered at r=1.69499893e+00 (|T^5| = 1.64168008e+00) ==> Suspected discontinuity encountered at r=1.70499893e+00 (|T^5| = 1.48776385e+00) ==> Suspected discontinuity encountered at r=1.71499893e+00 (|T^5| = 1.29741120e+00) ==> Suspected discontinuity encountered at r=1.72499893e+00 (|T^5| = 1.14962494e+00) ==> Suspected discontinuity encountered at r=1.73499893e+00 (|T^5| = 1.04467371e+00) ==> Suspected discontinuity encountered at r=1.13349989e+01 (|T^5| = 9.02369130e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--Sn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.59999813e+00 -2.26335917e+00 32 64 none Cutoff separation: 9.26534501e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.43203477e-03 ** NO ** 2nd-Deriv -1.08148219e-03 ** NO ** 3rd-Deriv 9.32501836e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.30000,9.26535] at 797 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlSn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlSn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlSn.dat") ==> Suspected discontinuity encountered at r=1.31999906e+00 (|T^5| = 2.76303066e+00) ==> Suspected discontinuity encountered at r=1.32999906e+00 (|T^5| = 2.39490297e+00) ==> Suspected discontinuity encountered at r=1.33999906e+00 (|T^5| = 2.07809687e+00) ==> Suspected discontinuity encountered at r=1.34999906e+00 (|T^5| = 1.80509808e+00) ==> Suspected discontinuity encountered at r=1.35999906e+00 (|T^5| = 1.56951940e+00) ==> Suspected discontinuity encountered at r=1.36999906e+00 (|T^5| = 1.36616533e+00) ==> Suspected discontinuity encountered at r=1.37999906e+00 (|T^5| = 1.19028997e+00) ==> Suspected discontinuity encountered at r=1.38999906e+00 (|T^5| = 1.03810013e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlSn.dat") ==> Suspected discontinuity encountered at r=1.31999906e+00 (|T^5| = 3.96394121e+01) ==> Suspected discontinuity encountered at r=1.32999906e+00 (|T^5| = 3.41245550e+01) ==> Suspected discontinuity encountered at r=1.33999906e+00 (|T^5| = 2.93822281e+01) ==> Suspected discontinuity encountered at r=1.34999906e+00 (|T^5| = 2.53222998e+01) ==> Suspected discontinuity encountered at r=1.35999906e+00 (|T^5| = 2.18584502e+01) ==> Suspected discontinuity encountered at r=1.36999906e+00 (|T^5| = 1.89120525e+01) ==> Suspected discontinuity encountered at r=1.37999906e+00 (|T^5| = 1.63272706e+01) ==> Suspected discontinuity encountered at r=1.38999906e+00 (|T^5| = 1.41526073e+01) ==> Suspected discontinuity encountered at r=1.39999906e+00 (|T^5| = 1.22708811e+01) ==> Suspected discontinuity encountered at r=1.40999906e+00 (|T^5| = 1.06425424e+01) ==> Suspected discontinuity encountered at r=1.41999906e+00 (|T^5| = 9.23376653e+00) ==> Suspected discontinuity encountered at r=1.42999906e+00 (|T^5| = 8.05180228e+00) ==> Suspected discontinuity encountered at r=1.43999906e+00 (|T^5| = 6.98044169e+00) ==> Suspected discontinuity encountered at r=1.44999906e+00 (|T^5| = 6.09728009e+00) ==> Suspected discontinuity encountered at r=1.45999906e+00 (|T^5| = 5.31118321e+00) ==> Suspected discontinuity encountered at r=1.46999906e+00 (|T^5| = 4.63282884e+00) ==> Suspected discontinuity encountered at r=1.47999906e+00 (|T^5| = 4.05509307e+00) ==> Suspected discontinuity encountered at r=1.48999906e+00 (|T^5| = 3.53110828e+00) ==> Suspected discontinuity encountered at r=1.49999906e+00 (|T^5| = 3.10586163e+00) ==> Suspected discontinuity encountered at r=1.50999906e+00 (|T^5| = 2.70827342e+00) ==> Suspected discontinuity encountered at r=1.51999906e+00 (|T^5| = 2.37909923e+00) ==> Suspected discontinuity encountered at r=1.52999906e+00 (|T^5| = 2.09060604e+00) ==> Suspected discontinuity encountered at r=1.53999906e+00 (|T^5| = 1.82721662e+00) ==> Suspected discontinuity encountered at r=1.54999906e+00 (|T^5| = 1.61312110e+00) ==> Suspected discontinuity encountered at r=1.55999906e+00 (|T^5| = 1.41814916e+00) ==> Suspected discontinuity encountered at r=1.56999906e+00 (|T^5| = 1.24213371e+00) ==> Suspected discontinuity encountered at r=1.57999906e+00 (|T^5| = 1.10289497e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--Sr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.16000006e+00 -6.00812726e-01 33 66 none Cutoff separation: 1.12609500e+01 -8.54287778e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -8.54287778e-13 yes 1st-Deriv 3.12773401e-04 ** NO ** 2nd-Deriv -1.94343907e-04 ** NO ** 3rd-Deriv 1.37971740e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.58000,11.26095] at 969 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlSr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlSr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlSr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlSr.dat") ==> Suspected discontinuity encountered at r=1.60000003e+00 (|T^5| = 2.35861562e+00) ==> Suspected discontinuity encountered at r=1.61000003e+00 (|T^5| = 2.09272183e+00) ==> Suspected discontinuity encountered at r=1.62000003e+00 (|T^5| = 1.83084335e+00) ==> Suspected discontinuity encountered at r=1.63000003e+00 (|T^5| = 1.64129127e+00) ==> Suspected discontinuity encountered at r=1.64000003e+00 (|T^5| = 1.43152735e+00) ==> Suspected discontinuity encountered at r=1.65000003e+00 (|T^5| = 1.28456852e+00) ==> Suspected discontinuity encountered at r=1.66000003e+00 (|T^5| = 1.12863249e+00) ==> Suspected discontinuity encountered at r=1.67000003e+00 (|T^5| = 1.00511439e+00) ==> Suspected discontinuity encountered at r=1.12300000e+01 (|T^5| = 2.26149131e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--Ta ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.90999969e+00 -3.28494164e+00 34 68 none Cutoff separation: 1.03700500e+01 -1.55845042e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.55845042e-11 yes 1st-Deriv 1.85700352e-03 ** NO ** 2nd-Deriv -1.25299121e-03 ** NO ** 3rd-Deriv 9.65965055e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.45500,10.37005] at 892 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlTa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlTa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlTa.dat") ==> Suspected discontinuity encountered at r=1.47499985e+00 (|T^5| = 1.89206548e+00) ==> Suspected discontinuity encountered at r=1.48499985e+00 (|T^5| = 1.66466210e+00) ==> Suspected discontinuity encountered at r=1.49499985e+00 (|T^5| = 1.46587111e+00) ==> Suspected discontinuity encountered at r=1.50499985e+00 (|T^5| = 1.29192995e+00) ==> Suspected discontinuity encountered at r=1.51499985e+00 (|T^5| = 1.13952683e+00) ==> Suspected discontinuity encountered at r=1.52499985e+00 (|T^5| = 1.00597299e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlTa.dat") ==> Suspected discontinuity encountered at r=1.47499985e+00 (|T^5| = 2.43011907e+01) ==> Suspected discontinuity encountered at r=1.48499985e+00 (|T^5| = 2.12427205e+01) ==> Suspected discontinuity encountered at r=1.49499985e+00 (|T^5| = 1.86021985e+01) ==> Suspected discontinuity encountered at r=1.50499985e+00 (|T^5| = 1.62393293e+01) ==> Suspected discontinuity encountered at r=1.51499985e+00 (|T^5| = 1.42762839e+01) ==> Suspected discontinuity encountered at r=1.52499985e+00 (|T^5| = 1.24832459e+01) ==> Suspected discontinuity encountered at r=1.53499985e+00 (|T^5| = 1.09851434e+01) ==> Suspected discontinuity encountered at r=1.54499985e+00 (|T^5| = 9.63948828e+00) ==> Suspected discontinuity encountered at r=1.55499985e+00 (|T^5| = 8.46344291e+00) ==> Suspected discontinuity encountered at r=1.56499985e+00 (|T^5| = 7.47780541e+00) ==> Suspected discontinuity encountered at r=1.57499985e+00 (|T^5| = 6.55246690e+00) ==> Suspected discontinuity encountered at r=1.58499985e+00 (|T^5| = 5.79916208e+00) ==> Suspected discontinuity encountered at r=1.59499985e+00 (|T^5| = 5.10061669e+00) ==> Suspected discontinuity encountered at r=1.60499985e+00 (|T^5| = 4.51340354e+00) ==> Suspected discontinuity encountered at r=1.61499985e+00 (|T^5| = 3.97871088e+00) ==> Suspected discontinuity encountered at r=1.62499985e+00 (|T^5| = 3.51916875e+00) ==> Suspected discontinuity encountered at r=1.63499985e+00 (|T^5| = 3.12628395e+00) ==> Suspected discontinuity encountered at r=1.64499985e+00 (|T^5| = 2.74322232e+00) ==> Suspected discontinuity encountered at r=1.65499985e+00 (|T^5| = 2.45776663e+00) ==> Suspected discontinuity encountered at r=1.66499985e+00 (|T^5| = 2.16081435e+00) ==> Suspected discontinuity encountered at r=1.67499985e+00 (|T^5| = 1.92278716e+00) ==> Suspected discontinuity encountered at r=1.68499985e+00 (|T^5| = 1.71310420e+00) ==> Suspected discontinuity encountered at r=1.69499985e+00 (|T^5| = 1.50511030e+00) ==> Suspected discontinuity encountered at r=1.70499985e+00 (|T^5| = 1.37193558e+00) ==> Suspected discontinuity encountered at r=1.71499985e+00 (|T^5| = 1.18978880e+00) ==> Suspected discontinuity encountered at r=1.72499985e+00 (|T^5| = 1.06215312e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--Tb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.14999892e+00 -1.94255804e+00 33 66 none Cutoff separation: 1.12253000e+01 -9.70459824e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -9.70459824e-13 yes 1st-Deriv 1.01448141e-03 ** NO ** 2nd-Deriv -6.32356934e-04 ** NO ** 3rd-Deriv 4.50358708e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.57500,11.22530] at 966 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlTb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlTb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlTb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlTb.dat") ==> Suspected discontinuity encountered at r=1.59499946e+00 (|T^5| = 7.83667113e+00) ==> Suspected discontinuity encountered at r=1.60499946e+00 (|T^5| = 6.89210263e+00) ==> Suspected discontinuity encountered at r=1.61499946e+00 (|T^5| = 6.10524594e+00) ==> Suspected discontinuity encountered at r=1.62499946e+00 (|T^5| = 5.38231728e+00) ==> Suspected discontinuity encountered at r=1.63499946e+00 (|T^5| = 4.78177220e+00) ==> Suspected discontinuity encountered at r=1.64499946e+00 (|T^5| = 4.21745971e+00) ==> Suspected discontinuity encountered at r=1.65499946e+00 (|T^5| = 3.74478226e+00) ==> Suspected discontinuity encountered at r=1.66499946e+00 (|T^5| = 3.31265571e+00) ==> Suspected discontinuity encountered at r=1.67499946e+00 (|T^5| = 2.95979676e+00) ==> Suspected discontinuity encountered at r=1.68499946e+00 (|T^5| = 2.60258481e+00) ==> Suspected discontinuity encountered at r=1.69499946e+00 (|T^5| = 2.31447668e+00) ==> Suspected discontinuity encountered at r=1.70499946e+00 (|T^5| = 2.10600378e+00) ==> Suspected discontinuity encountered at r=1.71499946e+00 (|T^5| = 1.81652858e+00) ==> Suspected discontinuity encountered at r=1.72499946e+00 (|T^5| = 1.62023547e+00) ==> Suspected discontinuity encountered at r=1.73499946e+00 (|T^5| = 1.48038140e+00) ==> Suspected discontinuity encountered at r=1.74499946e+00 (|T^5| = 1.29110092e+00) ==> Suspected discontinuity encountered at r=1.75499946e+00 (|T^5| = 1.17326836e+00) ==> Suspected discontinuity encountered at r=1.76499946e+00 (|T^5| = 1.02355522e+00) ==> Suspected discontinuity encountered at r=1.11949995e+01 (|T^5| = 2.31150872e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--Tc ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.67999600e+00 -3.01906195e+00 32 64 none Cutoff separation: 9.55045001e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.85311810e-03 ** NO ** 2nd-Deriv -1.35770608e-03 ** NO ** 3rd-Deriv 1.13576586e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.34000,9.55045] at 822 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlTc.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlTc.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlTc.dat") ==> Suspected discontinuity encountered at r=1.35999800e+00 (|T^5| = 3.01233649e+00) ==> Suspected discontinuity encountered at r=1.36999800e+00 (|T^5| = 2.62202108e+00) ==> Suspected discontinuity encountered at r=1.37999800e+00 (|T^5| = 2.28451851e+00) ==> Suspected discontinuity encountered at r=1.38999800e+00 (|T^5| = 1.99244823e+00) ==> Suspected discontinuity encountered at r=1.39999800e+00 (|T^5| = 1.73940710e+00) ==> Suspected discontinuity encountered at r=1.40999800e+00 (|T^5| = 1.51998635e+00) ==> Suspected discontinuity encountered at r=1.41999800e+00 (|T^5| = 1.32946479e+00) ==> Suspected discontinuity encountered at r=1.42999800e+00 (|T^5| = 1.16395586e+00) ==> Suspected discontinuity encountered at r=1.43999800e+00 (|T^5| = 1.01996617e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlTc.dat") ==> Suspected discontinuity encountered at r=1.35999800e+00 (|T^5| = 4.18970599e+01) ==> Suspected discontinuity encountered at r=1.36999800e+00 (|T^5| = 3.63181383e+01) ==> Suspected discontinuity encountered at r=1.37999800e+00 (|T^5| = 3.13169629e+01) ==> Suspected discontinuity encountered at r=1.38999800e+00 (|T^5| = 2.71837876e+01) ==> Suspected discontinuity encountered at r=1.39999800e+00 (|T^5| = 2.35212544e+01) ==> Suspected discontinuity encountered at r=1.40999800e+00 (|T^5| = 2.04482496e+01) ==> Suspected discontinuity encountered at r=1.41999800e+00 (|T^5| = 1.77267275e+01) ==> Suspected discontinuity encountered at r=1.42999800e+00 (|T^5| = 1.54256839e+01) ==> Suspected discontinuity encountered at r=1.43999800e+00 (|T^5| = 1.34124263e+01) ==> Suspected discontinuity encountered at r=1.44999800e+00 (|T^5| = 1.17125962e+01) ==> Suspected discontinuity encountered at r=1.45999800e+00 (|T^5| = 1.01820173e+01) ==> Suspected discontinuity encountered at r=1.46999800e+00 (|T^5| = 8.88535079e+00) ==> Suspected discontinuity encountered at r=1.47999800e+00 (|T^5| = 7.80012166e+00) ==> Suspected discontinuity encountered at r=1.48999800e+00 (|T^5| = 6.76263675e+00) ==> Suspected discontinuity encountered at r=1.49999800e+00 (|T^5| = 5.96879259e+00) ==> Suspected discontinuity encountered at r=1.50999800e+00 (|T^5| = 5.19369732e+00) ==> Suspected discontinuity encountered at r=1.51999800e+00 (|T^5| = 4.57470404e+00) ==> Suspected discontinuity encountered at r=1.52999800e+00 (|T^5| = 3.99972532e+00) ==> Suspected discontinuity encountered at r=1.53999800e+00 (|T^5| = 3.51818459e+00) ==> Suspected discontinuity encountered at r=1.54999800e+00 (|T^5| = 3.09310679e+00) ==> Suspected discontinuity encountered at r=1.55999800e+00 (|T^5| = 2.71517993e+00) ==> Suspected discontinuity encountered at r=1.56999800e+00 (|T^5| = 2.39725485e+00) ==> Suspected discontinuity encountered at r=1.57999800e+00 (|T^5| = 2.10927340e+00) ==> Suspected discontinuity encountered at r=1.58999800e+00 (|T^5| = 1.85234120e+00) ==> Suspected discontinuity encountered at r=1.59999800e+00 (|T^5| = 1.64949882e+00) ==> Suspected discontinuity encountered at r=1.60999800e+00 (|T^5| = 1.44444352e+00) ==> Suspected discontinuity encountered at r=1.61999800e+00 (|T^5| = 1.27859875e+00) ==> Suspected discontinuity encountered at r=1.62999800e+00 (|T^5| = 1.13598829e+00) ==> Suspected discontinuity encountered at r=1.63999800e+00 (|T^5| = 1.00176407e+00) ==> Suspected discontinuity encountered at r=9.51999800e+00 (|T^5| = 7.64295635e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--Te ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.58999699e+00 -2.66312131e+00 32 64 none Cutoff separation: 9.22971000e+00 -3.51450509e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -3.51450509e-12 yes 1st-Deriv 1.69146678e-03 ** NO ** 2nd-Deriv -1.28230569e-03 ** NO ** 3rd-Deriv 1.11070248e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.29500,9.22971] at 794 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlTe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlTe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlTe.dat") ==> Suspected discontinuity encountered at r=1.31499850e+00 (|T^5| = 3.33546814e+00) ==> Suspected discontinuity encountered at r=1.32499850e+00 (|T^5| = 2.88945891e+00) ==> Suspected discontinuity encountered at r=1.33499850e+00 (|T^5| = 2.50595137e+00) ==> Suspected discontinuity encountered at r=1.34499850e+00 (|T^5| = 2.17555286e+00) ==> Suspected discontinuity encountered at r=1.35499850e+00 (|T^5| = 1.89069306e+00) ==> Suspected discontinuity encountered at r=1.36499850e+00 (|T^5| = 1.64486543e+00) ==> Suspected discontinuity encountered at r=1.37499850e+00 (|T^5| = 1.43239731e+00) ==> Suspected discontinuity encountered at r=1.38499850e+00 (|T^5| = 1.24864012e+00) ==> Suspected discontinuity encountered at r=1.39499850e+00 (|T^5| = 1.08953888e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlTe.dat") ==> Suspected discontinuity encountered at r=1.31499850e+00 (|T^5| = 4.80607915e+01) ==> Suspected discontinuity encountered at r=1.32499850e+00 (|T^5| = 4.13025586e+01) ==> Suspected discontinuity encountered at r=1.33499850e+00 (|T^5| = 3.55562200e+01) ==> Suspected discontinuity encountered at r=1.34499850e+00 (|T^5| = 3.06417438e+01) ==> Suspected discontinuity encountered at r=1.35499850e+00 (|T^5| = 2.64436112e+01) ==> Suspected discontinuity encountered at r=1.36499850e+00 (|T^5| = 2.28291552e+01) ==> Suspected discontinuity encountered at r=1.37499850e+00 (|T^5| = 1.97345427e+01) ==> Suspected discontinuity encountered at r=1.38499850e+00 (|T^5| = 1.70820164e+01) ==> Suspected discontinuity encountered at r=1.39499850e+00 (|T^5| = 1.47953409e+01) ==> Suspected discontinuity encountered at r=1.40499850e+00 (|T^5| = 1.28464461e+01) ==> Suspected discontinuity encountered at r=1.41499850e+00 (|T^5| = 1.11254015e+01) ==> Suspected discontinuity encountered at r=1.42499850e+00 (|T^5| = 9.69381288e+00) ==> Suspected discontinuity encountered at r=1.43499850e+00 (|T^5| = 8.41783125e+00) ==> Suspected discontinuity encountered at r=1.44499850e+00 (|T^5| = 7.32444661e+00) ==> Suspected discontinuity encountered at r=1.45499850e+00 (|T^5| = 6.40149970e+00) ==> Suspected discontinuity encountered at r=1.46499850e+00 (|T^5| = 5.56426895e+00) ==> Suspected discontinuity encountered at r=1.47499850e+00 (|T^5| = 4.87200095e+00) ==> Suspected discontinuity encountered at r=1.48499850e+00 (|T^5| = 4.24910801e+00) ==> Suspected discontinuity encountered at r=1.49499850e+00 (|T^5| = 3.72163411e+00) ==> Suspected discontinuity encountered at r=1.50499850e+00 (|T^5| = 3.25372599e+00) ==> Suspected discontinuity encountered at r=1.51499850e+00 (|T^5| = 2.86078568e+00) ==> Suspected discontinuity encountered at r=1.52499850e+00 (|T^5| = 2.49512448e+00) ==> Suspected discontinuity encountered at r=1.53499850e+00 (|T^5| = 2.19863826e+00) ==> Suspected discontinuity encountered at r=1.54499850e+00 (|T^5| = 1.93298387e+00) ==> Suspected discontinuity encountered at r=1.55499850e+00 (|T^5| = 1.68998496e+00) ==> Suspected discontinuity encountered at r=1.56499850e+00 (|T^5| = 1.49989396e+00) ==> Suspected discontinuity encountered at r=1.57499850e+00 (|T^5| = 1.31104444e+00) ==> Suspected discontinuity encountered at r=1.58499850e+00 (|T^5| = 1.15921740e+00) ==> Suspected discontinuity encountered at r=1.59499850e+00 (|T^5| = 1.02185158e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--Th ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.26999573e+00 -2.49692857e+00 33 66 none Cutoff separation: 1.16529500e+01 -1.98962938e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.98962938e-12 yes 1st-Deriv 1.25612079e-03 ** NO ** 2nd-Deriv -7.54243660e-04 ** NO ** 3rd-Deriv 5.17451947e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.63500,11.65295] at 1002 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlTh.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlTh.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlTh.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlTh.dat") ==> Suspected discontinuity encountered at r=1.65499786e+00 (|T^5| = 7.50803123e+00) ==> Suspected discontinuity encountered at r=1.66499786e+00 (|T^5| = 6.69549138e+00) ==> Suspected discontinuity encountered at r=1.67499786e+00 (|T^5| = 5.93187536e+00) ==> Suspected discontinuity encountered at r=1.68499786e+00 (|T^5| = 5.25550436e+00) ==> Suspected discontinuity encountered at r=1.69499786e+00 (|T^5| = 4.67560059e+00) ==> Suspected discontinuity encountered at r=1.70499786e+00 (|T^5| = 4.19749365e+00) ==> Suspected discontinuity encountered at r=1.71499786e+00 (|T^5| = 3.69950542e+00) ==> Suspected discontinuity encountered at r=1.72499786e+00 (|T^5| = 3.24750368e+00) ==> Suspected discontinuity encountered at r=1.73499786e+00 (|T^5| = 2.97092575e+00) ==> Suspected discontinuity encountered at r=1.74499786e+00 (|T^5| = 2.63108607e+00) ==> Suspected discontinuity encountered at r=1.75499786e+00 (|T^5| = 2.30869066e+00) ==> Suspected discontinuity encountered at r=1.76499786e+00 (|T^5| = 2.11363022e+00) ==> Suspected discontinuity encountered at r=1.77499786e+00 (|T^5| = 1.85703114e+00) ==> Suspected discontinuity encountered at r=1.78499786e+00 (|T^5| = 1.66060081e+00) ==> Suspected discontinuity encountered at r=1.79499786e+00 (|T^5| = 1.49714661e+00) ==> Suspected discontinuity encountered at r=1.80499786e+00 (|T^5| = 1.33326653e+00) ==> Suspected discontinuity encountered at r=1.81499786e+00 (|T^5| = 1.19846496e+00) ==> Suspected discontinuity encountered at r=1.82499786e+00 (|T^5| = 1.06314030e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--Ti ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.80999955e+00 -1.78361955e+00 34 68 none Cutoff separation: 1.00137000e+01 -6.50333303e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -6.50333303e-13 yes 1st-Deriv 1.04416962e-03 ** NO ** 2nd-Deriv -7.29613102e-04 ** NO ** 3rd-Deriv 5.82495113e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.40500,10.01370] at 861 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlTi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlTi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlTi.dat") ==> Suspected discontinuity encountered at r=1.42499977e+00 (|T^5| = 1.29767705e+00) ==> Suspected discontinuity encountered at r=1.43499977e+00 (|T^5| = 1.13663585e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlTi.dat") ==> Suspected discontinuity encountered at r=1.42499977e+00 (|T^5| = 1.71967440e+01) ==> Suspected discontinuity encountered at r=1.43499977e+00 (|T^5| = 1.50384103e+01) ==> Suspected discontinuity encountered at r=1.44499977e+00 (|T^5| = 1.30668717e+01) ==> Suspected discontinuity encountered at r=1.45499977e+00 (|T^5| = 1.13751855e+01) ==> Suspected discontinuity encountered at r=1.46499977e+00 (|T^5| = 9.94338408e+00) ==> Suspected discontinuity encountered at r=1.47499977e+00 (|T^5| = 8.66933840e+00) ==> Suspected discontinuity encountered at r=1.48499977e+00 (|T^5| = 7.58219876e+00) ==> Suspected discontinuity encountered at r=1.49499977e+00 (|T^5| = 6.63015938e+00) ==> Suspected discontinuity encountered at r=1.50499977e+00 (|T^5| = 5.80160919e+00) ==> Suspected discontinuity encountered at r=1.51499977e+00 (|T^5| = 5.08879975e+00) ==> Suspected discontinuity encountered at r=1.52499977e+00 (|T^5| = 4.45922119e+00) ==> Suspected discontinuity encountered at r=1.53499977e+00 (|T^5| = 3.91950708e+00) ==> Suspected discontinuity encountered at r=1.54499977e+00 (|T^5| = 3.43405512e+00) ==> Suspected discontinuity encountered at r=1.55499977e+00 (|T^5| = 3.03173921e+00) ==> Suspected discontinuity encountered at r=1.56499977e+00 (|T^5| = 2.65001215e+00) ==> Suspected discontinuity encountered at r=1.57499977e+00 (|T^5| = 2.35826405e+00) ==> Suspected discontinuity encountered at r=1.58499977e+00 (|T^5| = 2.05171875e+00) ==> Suspected discontinuity encountered at r=1.59499977e+00 (|T^5| = 1.83359231e+00) ==> Suspected discontinuity encountered at r=1.60499977e+00 (|T^5| = 1.60203448e+00) ==> Suspected discontinuity encountered at r=1.61499977e+00 (|T^5| = 1.42125952e+00) ==> Suspected discontinuity encountered at r=1.62499977e+00 (|T^5| = 1.25849794e+00) ==> Suspected discontinuity encountered at r=1.63499977e+00 (|T^5| = 1.11292457e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--Tl ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.65999933e+00 -1.24718875e+00 32 64 none Cutoff separation: 9.47915000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 7.71309707e-04 ** NO ** 2nd-Deriv -5.69365998e-04 ** NO ** 3rd-Deriv 4.80031868e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.33000,9.47915] at 815 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlTl.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlTl.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlTl.dat") ==> Suspected discontinuity encountered at r=1.34999967e+00 (|T^5| = 1.30807681e+00) ==> Suspected discontinuity encountered at r=1.35999967e+00 (|T^5| = 1.13738694e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlTl.dat") ==> Suspected discontinuity encountered at r=1.34999967e+00 (|T^5| = 1.83373733e+01) ==> Suspected discontinuity encountered at r=1.35999967e+00 (|T^5| = 1.58539686e+01) ==> Suspected discontinuity encountered at r=1.36999967e+00 (|T^5| = 1.36846529e+01) ==> Suspected discontinuity encountered at r=1.37999967e+00 (|T^5| = 1.18476132e+01) ==> Suspected discontinuity encountered at r=1.38999967e+00 (|T^5| = 1.02531062e+01) ==> Suspected discontinuity encountered at r=1.39999967e+00 (|T^5| = 8.88302857e+00) ==> Suspected discontinuity encountered at r=1.40999967e+00 (|T^5| = 7.72005145e+00) ==> Suspected discontinuity encountered at r=1.41999967e+00 (|T^5| = 6.68832698e+00) ==> Suspected discontinuity encountered at r=1.42999967e+00 (|T^5| = 5.83667721e+00) ==> Suspected discontinuity encountered at r=1.43999967e+00 (|T^5| = 5.05669233e+00) ==> Suspected discontinuity encountered at r=1.44999967e+00 (|T^5| = 4.41603351e+00) ==> Suspected discontinuity encountered at r=1.45999967e+00 (|T^5| = 3.85685465e+00) ==> Suspected discontinuity encountered at r=1.46999967e+00 (|T^5| = 3.35063112e+00) ==> Suspected discontinuity encountered at r=1.47999967e+00 (|T^5| = 2.93675616e+00) ==> Suspected discontinuity encountered at r=1.48999967e+00 (|T^5| = 2.56618164e+00) ==> Suspected discontinuity encountered at r=1.49999967e+00 (|T^5| = 2.24526705e+00) ==> Suspected discontinuity encountered at r=1.50999967e+00 (|T^5| = 1.96418923e+00) ==> Suspected discontinuity encountered at r=1.51999967e+00 (|T^5| = 1.72589489e+00) ==> Suspected discontinuity encountered at r=1.52999967e+00 (|T^5| = 1.51014155e+00) ==> Suspected discontinuity encountered at r=1.53999967e+00 (|T^5| = 1.33083128e+00) ==> Suspected discontinuity encountered at r=1.54999967e+00 (|T^5| = 1.16331886e+00) ==> Suspected discontinuity encountered at r=1.55999967e+00 (|T^5| = 1.03077153e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--Tm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.10999999e+00 -1.18517164e+00 33 67 none Cutoff separation: 1.10828000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 6.26888631e-04 ** NO ** 2nd-Deriv -3.95786376e-04 ** NO ** 3rd-Deriv 2.85437493e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.55500,11.08280] at 953 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlTm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlTm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlTm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlTm.dat") ==> Suspected discontinuity encountered at r=1.57500000e+00 (|T^5| = 5.27083007e+00) ==> Suspected discontinuity encountered at r=1.58500000e+00 (|T^5| = 4.62622302e+00) ==> Suspected discontinuity encountered at r=1.59500000e+00 (|T^5| = 4.10924304e+00) ==> Suspected discontinuity encountered at r=1.60500000e+00 (|T^5| = 3.59408568e+00) ==> Suspected discontinuity encountered at r=1.61500000e+00 (|T^5| = 3.20582218e+00) ==> Suspected discontinuity encountered at r=1.62500000e+00 (|T^5| = 2.81020346e+00) ==> Suspected discontinuity encountered at r=1.63500000e+00 (|T^5| = 2.50894675e+00) ==> Suspected discontinuity encountered at r=1.64500000e+00 (|T^5| = 2.19734878e+00) ==> Suspected discontinuity encountered at r=1.65500000e+00 (|T^5| = 1.97228576e+00) ==> Suspected discontinuity encountered at r=1.66500000e+00 (|T^5| = 1.72299906e+00) ==> Suspected discontinuity encountered at r=1.67500000e+00 (|T^5| = 1.55466959e+00) ==> Suspected discontinuity encountered at r=1.68500000e+00 (|T^5| = 1.35893842e+00) ==> Suspected discontinuity encountered at r=1.69500000e+00 (|T^5| = 1.21592282e+00) ==> Suspected discontinuity encountered at r=1.70500000e+00 (|T^5| = 1.09559804e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--Ts ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.85999962e+00 -1.83327229e+00 34 68 none Cutoff separation: 1.01919000e+01 -7.48861303e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -7.48861303e-12 yes 1st-Deriv 1.05446000e-03 ** NO ** 2nd-Deriv -7.23920888e-04 ** NO ** 3rd-Deriv 5.67845536e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.43000,10.19190] at 877 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlTs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlTs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlTs.dat") ==> Suspected discontinuity encountered at r=1.44999981e+00 (|T^5| = 1.18561487e+00) ==> Suspected discontinuity encountered at r=1.45999981e+00 (|T^5| = 1.04081028e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlTs.dat") ==> Suspected discontinuity encountered at r=1.44999981e+00 (|T^5| = 1.55126837e+01) ==> Suspected discontinuity encountered at r=1.45999981e+00 (|T^5| = 1.35054468e+01) ==> Suspected discontinuity encountered at r=1.46999981e+00 (|T^5| = 1.17858408e+01) ==> Suspected discontinuity encountered at r=1.47999981e+00 (|T^5| = 1.03002121e+01) ==> Suspected discontinuity encountered at r=1.48999981e+00 (|T^5| = 8.99128919e+00) ==> Suspected discontinuity encountered at r=1.49999981e+00 (|T^5| = 7.90397146e+00) ==> Suspected discontinuity encountered at r=1.50999981e+00 (|T^5| = 6.87749626e+00) ==> Suspected discontinuity encountered at r=1.51999981e+00 (|T^5| = 6.06333039e+00) ==> Suspected discontinuity encountered at r=1.52999981e+00 (|T^5| = 5.30284381e+00) ==> Suspected discontinuity encountered at r=1.53999981e+00 (|T^5| = 4.66313331e+00) ==> Suspected discontinuity encountered at r=1.54999981e+00 (|T^5| = 4.09680623e+00) ==> Suspected discontinuity encountered at r=1.55999981e+00 (|T^5| = 3.59972353e+00) ==> Suspected discontinuity encountered at r=1.56999981e+00 (|T^5| = 3.17836035e+00) ==> Suspected discontinuity encountered at r=1.57999981e+00 (|T^5| = 2.79029462e+00) ==> Suspected discontinuity encountered at r=1.58999981e+00 (|T^5| = 2.46492179e+00) ==> Suspected discontinuity encountered at r=1.59999981e+00 (|T^5| = 2.17575379e+00) ==> Suspected discontinuity encountered at r=1.60999981e+00 (|T^5| = 1.91683590e+00) ==> Suspected discontinuity encountered at r=1.61999981e+00 (|T^5| = 1.70488623e+00) ==> Suspected discontinuity encountered at r=1.62999981e+00 (|T^5| = 1.49169450e+00) ==> Suspected discontinuity encountered at r=1.63999981e+00 (|T^5| = 1.33468641e+00) ==> Suspected discontinuity encountered at r=1.64999981e+00 (|T^5| = 1.17379948e+00) ==> Suspected discontinuity encountered at r=1.65999981e+00 (|T^5| = 1.04685936e+00) ==> Suspected discontinuity encountered at r=1.01599998e+01 (|T^5| = 1.70801791e+01) ----------------------------------------------------------------------------------------------------- DIMER Al--U ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.16999558e+00 -1.41005190e+00 33 66 none Cutoff separation: 1.12966000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 7.31721785e-04 ** NO ** 2nd-Deriv -4.53238956e-04 ** NO ** 3rd-Deriv 3.20649222e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.58500,11.29660] at 972 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlU.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlU.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlU.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlU.dat") ==> Suspected discontinuity encountered at r=1.60499779e+00 (|T^5| = 5.40684164e+00) ==> Suspected discontinuity encountered at r=1.61499779e+00 (|T^5| = 4.77864045e+00) ==> Suspected discontinuity encountered at r=1.62499779e+00 (|T^5| = 4.22020058e+00) ==> Suspected discontinuity encountered at r=1.63499779e+00 (|T^5| = 3.74012395e+00) ==> Suspected discontinuity encountered at r=1.64499779e+00 (|T^5| = 3.30258506e+00) ==> Suspected discontinuity encountered at r=1.65499779e+00 (|T^5| = 2.93185152e+00) ==> Suspected discontinuity encountered at r=1.66499779e+00 (|T^5| = 2.61249124e+00) ==> Suspected discontinuity encountered at r=1.67499779e+00 (|T^5| = 2.28376808e+00) ==> Suspected discontinuity encountered at r=1.68499779e+00 (|T^5| = 2.06879884e+00) ==> Suspected discontinuity encountered at r=1.69499779e+00 (|T^5| = 1.80178401e+00) ==> Suspected discontinuity encountered at r=1.70499779e+00 (|T^5| = 1.64282835e+00) ==> Suspected discontinuity encountered at r=1.71499779e+00 (|T^5| = 1.43080745e+00) ==> Suspected discontinuity encountered at r=1.72499779e+00 (|T^5| = 1.26894072e+00) ==> Suspected discontinuity encountered at r=1.73499779e+00 (|T^5| = 1.15665469e+00) ==> Suspected discontinuity encountered at r=1.74499779e+00 (|T^5| = 1.01588205e+00) ==> Suspected discontinuity encountered at r=1.12649978e+01 (|T^5| = 8.90655666e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--V ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.73999720e+00 -2.72379500e+00 32 64 none Cutoff separation: 9.76425001e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.63529439e-03 ** NO ** 2nd-Deriv -1.17188157e-03 ** NO ** 3rd-Deriv 9.58841813e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.37000,9.76425] at 840 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlV.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlV.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlV.dat") ==> Suspected discontinuity encountered at r=1.38999860e+00 (|T^5| = 2.34490623e+00) ==> Suspected discontinuity encountered at r=1.39999860e+00 (|T^5| = 2.04715555e+00) ==> Suspected discontinuity encountered at r=1.40999860e+00 (|T^5| = 1.78891241e+00) ==> Suspected discontinuity encountered at r=1.41999860e+00 (|T^5| = 1.56467862e+00) ==> Suspected discontinuity encountered at r=1.42999860e+00 (|T^5| = 1.36991730e+00) ==> Suspected discontinuity encountered at r=1.43999860e+00 (|T^5| = 1.20043175e+00) ==> Suspected discontinuity encountered at r=1.44999860e+00 (|T^5| = 1.05292293e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlV.dat") ==> Suspected discontinuity encountered at r=1.38999860e+00 (|T^5| = 3.20264833e+01) ==> Suspected discontinuity encountered at r=1.39999860e+00 (|T^5| = 2.76495910e+01) ==> Suspected discontinuity encountered at r=1.40999860e+00 (|T^5| = 2.40529032e+01) ==> Suspected discontinuity encountered at r=1.41999860e+00 (|T^5| = 2.08776422e+01) ==> Suspected discontinuity encountered at r=1.42999860e+00 (|T^5| = 1.81568649e+01) ==> Suspected discontinuity encountered at r=1.43999860e+00 (|T^5| = 1.57960774e+01) ==> Suspected discontinuity encountered at r=1.44999860e+00 (|T^5| = 1.37532347e+01) ==> Suspected discontinuity encountered at r=1.45999860e+00 (|T^5| = 1.19971995e+01) ==> Suspected discontinuity encountered at r=1.46999860e+00 (|T^5| = 1.04804984e+01) ==> Suspected discontinuity encountered at r=1.47999860e+00 (|T^5| = 9.13598595e+00) ==> Suspected discontinuity encountered at r=1.48999860e+00 (|T^5| = 8.00156469e+00) ==> Suspected discontinuity encountered at r=1.49999860e+00 (|T^5| = 6.99375280e+00) ==> Suspected discontinuity encountered at r=1.50999860e+00 (|T^5| = 6.13419269e+00) ==> Suspected discontinuity encountered at r=1.51999860e+00 (|T^5| = 5.36573101e+00) ==> Suspected discontinuity encountered at r=1.52999860e+00 (|T^5| = 4.72092967e+00) ==> Suspected discontinuity encountered at r=1.53999860e+00 (|T^5| = 4.13866279e+00) ==> Suspected discontinuity encountered at r=1.54999860e+00 (|T^5| = 3.63382241e+00) ==> Suspected discontinuity encountered at r=1.55999860e+00 (|T^5| = 3.20430835e+00) ==> Suspected discontinuity encountered at r=1.56999860e+00 (|T^5| = 2.81529661e+00) ==> Suspected discontinuity encountered at r=1.57999860e+00 (|T^5| = 2.47998728e+00) ==> Suspected discontinuity encountered at r=1.58999860e+00 (|T^5| = 2.19274598e+00) ==> Suspected discontinuity encountered at r=1.59999860e+00 (|T^5| = 1.92848746e+00) ==> Suspected discontinuity encountered at r=1.60999860e+00 (|T^5| = 1.70425132e+00) ==> Suspected discontinuity encountered at r=1.61999860e+00 (|T^5| = 1.50845887e+00) ==> Suspected discontinuity encountered at r=1.62999860e+00 (|T^5| = 1.33495761e+00) ==> Suspected discontinuity encountered at r=1.63999860e+00 (|T^5| = 1.17412850e+00) ==> Suspected discontinuity encountered at r=1.64999860e+00 (|T^5| = 1.05133957e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--W ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.82999622e+00 -4.30126991e+00 34 68 none Cutoff separation: 1.00849500e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.50028086e-03 ** NO ** 2nd-Deriv -1.73478016e-03 ** NO ** 3rd-Deriv 1.37477664e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.41500,10.08495] at 867 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlW.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlW.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlW.dat") ==> Suspected discontinuity encountered at r=1.43499811e+00 (|T^5| = 2.98464814e+00) ==> Suspected discontinuity encountered at r=1.44499811e+00 (|T^5| = 2.61675874e+00) ==> Suspected discontinuity encountered at r=1.45499811e+00 (|T^5| = 2.29612609e+00) ==> Suspected discontinuity encountered at r=1.46499811e+00 (|T^5| = 2.01673356e+00) ==> Suspected discontinuity encountered at r=1.47499811e+00 (|T^5| = 1.77275282e+00) ==> Suspected discontinuity encountered at r=1.48499811e+00 (|T^5| = 1.55978008e+00) ==> Suspected discontinuity encountered at r=1.49499811e+00 (|T^5| = 1.37343765e+00) ==> Suspected discontinuity encountered at r=1.50499811e+00 (|T^5| = 1.21046378e+00) ==> Suspected discontinuity encountered at r=1.51499811e+00 (|T^5| = 1.06769160e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlW.dat") ==> Suspected discontinuity encountered at r=1.43499811e+00 (|T^5| = 3.93241273e+01) ==> Suspected discontinuity encountered at r=1.44499811e+00 (|T^5| = 3.43317412e+01) ==> Suspected discontinuity encountered at r=1.45499811e+00 (|T^5| = 2.99022566e+01) ==> Suspected discontinuity encountered at r=1.46499811e+00 (|T^5| = 2.60940343e+01) ==> Suspected discontinuity encountered at r=1.47499811e+00 (|T^5| = 2.27456017e+01) ==> Suspected discontinuity encountered at r=1.48499811e+00 (|T^5| = 1.99496530e+01) ==> Suspected discontinuity encountered at r=1.49499811e+00 (|T^5| = 1.73873092e+01) ==> Suspected discontinuity encountered at r=1.50499811e+00 (|T^5| = 1.52183312e+01) ==> Suspected discontinuity encountered at r=1.51499811e+00 (|T^5| = 1.33946881e+01) ==> Suspected discontinuity encountered at r=1.52499811e+00 (|T^5| = 1.16953993e+01) ==> Suspected discontinuity encountered at r=1.53499811e+00 (|T^5| = 1.02826497e+01) ==> Suspected discontinuity encountered at r=1.54499811e+00 (|T^5| = 9.03548070e+00) ==> Suspected discontinuity encountered at r=1.55499811e+00 (|T^5| = 7.93883477e+00) ==> Suspected discontinuity encountered at r=1.56499811e+00 (|T^5| = 6.99447213e+00) ==> Suspected discontinuity encountered at r=1.57499811e+00 (|T^5| = 6.14254712e+00) ==> Suspected discontinuity encountered at r=1.58499811e+00 (|T^5| = 5.43526566e+00) ==> Suspected discontinuity encountered at r=1.59499811e+00 (|T^5| = 4.78553771e+00) ==> Suspected discontinuity encountered at r=1.60499811e+00 (|T^5| = 4.21488076e+00) ==> Suspected discontinuity encountered at r=1.61499811e+00 (|T^5| = 3.73673546e+00) ==> Suspected discontinuity encountered at r=1.62499811e+00 (|T^5| = 3.30249948e+00) ==> Suspected discontinuity encountered at r=1.63499811e+00 (|T^5| = 2.91298236e+00) ==> Suspected discontinuity encountered at r=1.64499811e+00 (|T^5| = 2.58557874e+00) ==> Suspected discontinuity encountered at r=1.65499811e+00 (|T^5| = 2.29414057e+00) ==> Suspected discontinuity encountered at r=1.66499811e+00 (|T^5| = 2.02909448e+00) ==> Suspected discontinuity encountered at r=1.67499811e+00 (|T^5| = 1.79887471e+00) ==> Suspected discontinuity encountered at r=1.68499811e+00 (|T^5| = 1.60521133e+00) ==> Suspected discontinuity encountered at r=1.69499811e+00 (|T^5| = 1.40812096e+00) ==> Suspected discontinuity encountered at r=1.70499811e+00 (|T^5| = 1.29390045e+00) ==> Suspected discontinuity encountered at r=1.71499811e+00 (|T^5| = 1.10262110e+00) ==> Suspected discontinuity encountered at r=1.72499811e+00 (|T^5| = 1.00368871e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--Xe ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.60999926e+00 -2.53747304e-01 32 64 none Cutoff separation: 9.30098500e+00 -1.43880676e-14 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.43880676e-14 yes 1st-Deriv 1.59931679e-04 ** NO ** 2nd-Deriv -1.20315533e-04 ** NO ** 3rd-Deriv 1.03415829e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.30500,9.30098] at 800 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlXe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlXe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlXe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlXe.dat") ==> Suspected discontinuity encountered at r=1.32499963e+00 (|T^5| = 4.31642106e+00) ==> Suspected discontinuity encountered at r=1.33499963e+00 (|T^5| = 3.71665546e+00) ==> Suspected discontinuity encountered at r=1.34499963e+00 (|T^5| = 3.20228739e+00) ==> Suspected discontinuity encountered at r=1.35499963e+00 (|T^5| = 2.76241356e+00) ==> Suspected discontinuity encountered at r=1.36499963e+00 (|T^5| = 2.38484637e+00) ==> Suspected discontinuity encountered at r=1.37499963e+00 (|T^5| = 2.06370366e+00) ==> Suspected discontinuity encountered at r=1.38499963e+00 (|T^5| = 1.78446436e+00) ==> Suspected discontinuity encountered at r=1.39499963e+00 (|T^5| = 1.54686218e+00) ==> Suspected discontinuity encountered at r=1.40499963e+00 (|T^5| = 1.34061020e+00) ==> Suspected discontinuity encountered at r=1.41499963e+00 (|T^5| = 1.16512789e+00) ==> Suspected discontinuity encountered at r=1.42499963e+00 (|T^5| = 1.01004882e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--Y ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.10999999e+00 -2.72738480e+00 33 66 none Cutoff separation: 1.10828000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.44263200e-03 ** NO ** 2nd-Deriv -9.10806262e-04 ** NO ** 3rd-Deriv 6.56865095e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.55500,11.08280] at 953 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlY.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlY.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlY.dat") ==> Suspected discontinuity encountered at r=1.57500000e+00 (|T^5| = 1.00660448e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlY.dat") ==> Suspected discontinuity encountered at r=1.57500000e+00 (|T^5| = 1.21349088e+01) ==> Suspected discontinuity encountered at r=1.58500000e+00 (|T^5| = 1.06381431e+01) ==> Suspected discontinuity encountered at r=1.59500000e+00 (|T^5| = 9.46259275e+00) ==> Suspected discontinuity encountered at r=1.60500000e+00 (|T^5| = 8.26728038e+00) ==> Suspected discontinuity encountered at r=1.61500000e+00 (|T^5| = 7.37962006e+00) ==> Suspected discontinuity encountered at r=1.62500000e+00 (|T^5| = 6.46731742e+00) ==> Suspected discontinuity encountered at r=1.63500000e+00 (|T^5| = 5.77056921e+00) ==> Suspected discontinuity encountered at r=1.64500000e+00 (|T^5| = 5.06017913e+00) ==> Suspected discontinuity encountered at r=1.65500000e+00 (|T^5| = 4.53641060e+00) ==> Suspected discontinuity encountered at r=1.66500000e+00 (|T^5| = 3.96678523e+00) ==> Suspected discontinuity encountered at r=1.67500000e+00 (|T^5| = 3.57596129e+00) ==> Suspected discontinuity encountered at r=1.68500000e+00 (|T^5| = 3.12903638e+00) ==> Suspected discontinuity encountered at r=1.69500000e+00 (|T^5| = 2.79704131e+00) ==> Suspected discontinuity encountered at r=1.70500000e+00 (|T^5| = 2.52071691e+00) ==> Suspected discontinuity encountered at r=1.71500000e+00 (|T^5| = 2.19807372e+00) ==> Suspected discontinuity encountered at r=1.72500000e+00 (|T^5| = 1.94762870e+00) ==> Suspected discontinuity encountered at r=1.73500000e+00 (|T^5| = 1.79537984e+00) ==> Suspected discontinuity encountered at r=1.74500000e+00 (|T^5| = 1.53170888e+00) ==> Suspected discontinuity encountered at r=1.75500000e+00 (|T^5| = 1.42781220e+00) ==> Suspected discontinuity encountered at r=1.76500000e+00 (|T^5| = 1.23436184e+00) ==> Suspected discontinuity encountered at r=1.77500000e+00 (|T^5| = 1.11568688e+00) ==> Suspected discontinuity encountered at r=1.78500000e+00 (|T^5| = 1.00150199e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--Yb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.07999657e+00 -5.92855248e-01 34 68 none Cutoff separation: 1.09758500e+01 -4.57199491e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -4.57199491e-13 yes 1st-Deriv 3.16647661e-04 ** NO ** 2nd-Deriv -2.01861859e-04 ** NO ** 3rd-Deriv 1.47031483e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.54000,10.97585] at 944 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlYb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlYb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlYb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlYb.dat") ==> Suspected discontinuity encountered at r=1.55999829e+00 (|T^5| = 2.84391607e+00) ==> Suspected discontinuity encountered at r=1.56999829e+00 (|T^5| = 2.48891532e+00) ==> Suspected discontinuity encountered at r=1.57999829e+00 (|T^5| = 2.20297970e+00) ==> Suspected discontinuity encountered at r=1.58999829e+00 (|T^5| = 1.94209232e+00) ==> Suspected discontinuity encountered at r=1.59999829e+00 (|T^5| = 1.70903916e+00) ==> Suspected discontinuity encountered at r=1.60999829e+00 (|T^5| = 1.51217811e+00) ==> Suspected discontinuity encountered at r=1.61999829e+00 (|T^5| = 1.33806218e+00) ==> Suspected discontinuity encountered at r=1.62999829e+00 (|T^5| = 1.17899267e+00) ==> Suspected discontinuity encountered at r=1.63999829e+00 (|T^5| = 1.04872303e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--Zn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.42999564e+00 -7.18535267e-01 33 66 none Cutoff separation: 8.65953500e+00 -2.27042040e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -2.27042040e-12 yes 1st-Deriv 4.86421101e-04 ** NO ** 2nd-Deriv -3.93037496e-04 ** NO ** 3rd-Deriv 3.62855463e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.21500,8.65953] at 745 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlZn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlZn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlZn.dat") ==> Suspected discontinuity encountered at r=1.23499782e+00 (|T^5| = 1.37416221e+00) ==> Suspected discontinuity encountered at r=1.24499782e+00 (|T^5| = 1.17952656e+00) ==> Suspected discontinuity encountered at r=1.25499782e+00 (|T^5| = 1.01368088e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlZn.dat") ==> Suspected discontinuity encountered at r=1.23499782e+00 (|T^5| = 2.10838939e+01) ==> Suspected discontinuity encountered at r=1.24499782e+00 (|T^5| = 1.79385511e+01) ==> Suspected discontinuity encountered at r=1.25499782e+00 (|T^5| = 1.53004634e+01) ==> Suspected discontinuity encountered at r=1.26499782e+00 (|T^5| = 1.30628691e+01) ==> Suspected discontinuity encountered at r=1.27499782e+00 (|T^5| = 1.11561628e+01) ==> Suspected discontinuity encountered at r=1.28499782e+00 (|T^5| = 9.55945971e+00) ==> Suspected discontinuity encountered at r=1.29499782e+00 (|T^5| = 8.17914833e+00) ==> Suspected discontinuity encountered at r=1.30499782e+00 (|T^5| = 7.02377971e+00) ==> Suspected discontinuity encountered at r=1.31499782e+00 (|T^5| = 6.03031861e+00) ==> Suspected discontinuity encountered at r=1.32499782e+00 (|T^5| = 5.18057703e+00) ==> Suspected discontinuity encountered at r=1.33499782e+00 (|T^5| = 4.46458553e+00) ==> Suspected discontinuity encountered at r=1.34499782e+00 (|T^5| = 3.84672444e+00) ==> Suspected discontinuity encountered at r=1.35499782e+00 (|T^5| = 3.31458703e+00) ==> Suspected discontinuity encountered at r=1.36499782e+00 (|T^5| = 2.86563134e+00) ==> Suspected discontinuity encountered at r=1.37499782e+00 (|T^5| = 2.47797327e+00) ==> Suspected discontinuity encountered at r=1.38499782e+00 (|T^5| = 2.14159853e+00) ==> Suspected discontinuity encountered at r=1.39499782e+00 (|T^5| = 1.85825024e+00) ==> Suspected discontinuity encountered at r=1.40499782e+00 (|T^5| = 1.60979158e+00) ==> Suspected discontinuity encountered at r=1.41499782e+00 (|T^5| = 1.39827588e+00) ==> Suspected discontinuity encountered at r=1.42499782e+00 (|T^5| = 1.21438305e+00) ==> Suspected discontinuity encountered at r=1.43499782e+00 (|T^5| = 1.05639802e+00) ----------------------------------------------------------------------------------------------------- DIMER Al--Zr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.95999976e+00 -2.86816756e+00 34 68 none Cutoff separation: 1.05482500e+01 -1.27786453e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.27786453e-11 yes 1st-Deriv 1.59398797e-03 ** NO ** 2nd-Deriv -1.05735488e-03 ** NO ** 3rd-Deriv 8.01372805e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.48000,10.54825] at 907 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AlZr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AlZr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AlZr.dat") ==> Suspected discontinuity encountered at r=1.49999988e+00 (|T^5| = 1.47411204e+00) ==> Suspected discontinuity encountered at r=1.50999988e+00 (|T^5| = 1.29967035e+00) ==> Suspected discontinuity encountered at r=1.51999988e+00 (|T^5| = 1.14688222e+00) ==> Suspected discontinuity encountered at r=1.52999988e+00 (|T^5| = 1.01286393e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AlZr.dat") ==> Suspected discontinuity encountered at r=1.49999988e+00 (|T^5| = 1.85722456e+01) ==> Suspected discontinuity encountered at r=1.50999988e+00 (|T^5| = 1.63465954e+01) ==> Suspected discontinuity encountered at r=1.51999988e+00 (|T^5| = 1.42827694e+01) ==> Suspected discontinuity encountered at r=1.52999988e+00 (|T^5| = 1.25562755e+01) ==> Suspected discontinuity encountered at r=1.53999988e+00 (|T^5| = 1.10013480e+01) ==> Suspected discontinuity encountered at r=1.54999988e+00 (|T^5| = 9.68917076e+00) ==> Suspected discontinuity encountered at r=1.55999988e+00 (|T^5| = 8.52792836e+00) ==> Suspected discontinuity encountered at r=1.56999988e+00 (|T^5| = 7.48735333e+00) ==> Suspected discontinuity encountered at r=1.57999988e+00 (|T^5| = 6.59666997e+00) ==> Suspected discontinuity encountered at r=1.58999988e+00 (|T^5| = 5.84282622e+00) ==> Suspected discontinuity encountered at r=1.59999988e+00 (|T^5| = 5.12896670e+00) ==> Suspected discontinuity encountered at r=1.60999988e+00 (|T^5| = 4.53638516e+00) ==> Suspected discontinuity encountered at r=1.61999988e+00 (|T^5| = 4.02448214e+00) ==> Suspected discontinuity encountered at r=1.62999988e+00 (|T^5| = 3.53035194e+00) ==> Suspected discontinuity encountered at r=1.63999988e+00 (|T^5| = 3.15427545e+00) ==> Suspected discontinuity encountered at r=1.64999988e+00 (|T^5| = 2.77438026e+00) ==> Suspected discontinuity encountered at r=1.65999988e+00 (|T^5| = 2.47014215e+00) ==> Suspected discontinuity encountered at r=1.66999988e+00 (|T^5| = 2.18439850e+00) ==> Suspected discontinuity encountered at r=1.67999988e+00 (|T^5| = 1.94088148e+00) ==> Suspected discontinuity encountered at r=1.68999988e+00 (|T^5| = 1.72324859e+00) ==> Suspected discontinuity encountered at r=1.69999988e+00 (|T^5| = 1.53454030e+00) ==> Suspected discontinuity encountered at r=1.70999988e+00 (|T^5| = 1.38177944e+00) ==> Suspected discontinuity encountered at r=1.71999988e+00 (|T^5| = 1.18910340e+00) ==> Suspected discontinuity encountered at r=1.72999988e+00 (|T^5| = 1.08533358e+00) ----------------------------------------------------------------------------------------------------- DIMER Am--Ar ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.86000524e+00 -6.90675901e-02 34 68 none Cutoff separation: 1.01918600e+01 -5.15250684e-14 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -5.15250684e-14 yes 1st-Deriv 3.97277975e-05 ** NO ** 2nd-Deriv -2.72745242e-05 ** NO ** 3rd-Deriv 2.13942940e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.43000,10.19186] at 877 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmAr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmAr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmAr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmAr.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Am--As ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.99000318e+00 -1.23660772e+00 34 68 none Cutoff separation: 1.06551300e+01 -1.79769155e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.79769155e-12 yes 1st-Deriv 6.80368101e-04 ** NO ** 2nd-Deriv -4.46787831e-04 ** NO ** 3rd-Deriv 3.35225320e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.49500,10.65513] at 917 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmAs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmAs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmAs.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmAs.dat") ==> Suspected discontinuity encountered at r=1.51500159e+00 (|T^5| = 7.44848627e+00) ==> Suspected discontinuity encountered at r=1.52500159e+00 (|T^5| = 6.50243054e+00) ==> Suspected discontinuity encountered at r=1.53500159e+00 (|T^5| = 5.73508833e+00) ==> Suspected discontinuity encountered at r=1.54500159e+00 (|T^5| = 5.00961078e+00) ==> Suspected discontinuity encountered at r=1.55500159e+00 (|T^5| = 4.42909598e+00) ==> Suspected discontinuity encountered at r=1.56500159e+00 (|T^5| = 3.88700183e+00) ==> Suspected discontinuity encountered at r=1.57500159e+00 (|T^5| = 3.41982461e+00) ==> Suspected discontinuity encountered at r=1.58500159e+00 (|T^5| = 3.02168360e+00) ==> Suspected discontinuity encountered at r=1.59500159e+00 (|T^5| = 2.66168569e+00) ==> Suspected discontinuity encountered at r=1.60500159e+00 (|T^5| = 2.34966097e+00) ==> Suspected discontinuity encountered at r=1.61500159e+00 (|T^5| = 2.07515833e+00) ==> Suspected discontinuity encountered at r=1.62500159e+00 (|T^5| = 1.83991133e+00) ==> Suspected discontinuity encountered at r=1.63500159e+00 (|T^5| = 1.61784243e+00) ==> Suspected discontinuity encountered at r=1.64500159e+00 (|T^5| = 1.44380804e+00) ==> Suspected discontinuity encountered at r=1.65500159e+00 (|T^5| = 1.27203225e+00) ==> Suspected discontinuity encountered at r=1.66500159e+00 (|T^5| = 1.12902396e+00) ==> Suspected discontinuity encountered at r=1.67500159e+00 (|T^5| = 1.00288990e+00) ----------------------------------------------------------------------------------------------------- DIMER Am--At ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.30000474e+00 -7.31448945e-01 33 66 none Cutoff separation: 1.17598500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.64629802e-04 ** NO ** 2nd-Deriv -2.16958282e-04 ** NO ** 3rd-Deriv 1.47444849e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.65000,11.75985] at 1011 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmAt.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmAt.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmAt.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmAt.dat") ==> Suspected discontinuity encountered at r=1.67000237e+00 (|T^5| = 2.03982201e+00) ==> Suspected discontinuity encountered at r=1.68000237e+00 (|T^5| = 1.84247987e+00) ==> Suspected discontinuity encountered at r=1.69000237e+00 (|T^5| = 1.60208313e+00) ==> Suspected discontinuity encountered at r=1.70000237e+00 (|T^5| = 1.45930045e+00) ==> Suspected discontinuity encountered at r=1.71000237e+00 (|T^5| = 1.29096075e+00) ==> Suspected discontinuity encountered at r=1.72000237e+00 (|T^5| = 1.12373455e+00) ==> Suspected discontinuity encountered at r=1.73000237e+00 (|T^5| = 1.02002470e+00) ----------------------------------------------------------------------------------------------------- DIMER Am--Au ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.16000006e+00 -9.43627660e-01 33 66 none Cutoff separation: 1.12609400e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 4.91240201e-04 ** NO ** 2nd-Deriv -3.05244879e-04 ** NO ** 3rd-Deriv 2.16632979e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.58000,11.26094] at 969 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmAu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmAu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmAu.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmAu.dat") ==> Suspected discontinuity encountered at r=1.60000003e+00 (|T^5| = 3.70424062e+00) ==> Suspected discontinuity encountered at r=1.61000003e+00 (|T^5| = 3.28702806e+00) ==> Suspected discontinuity encountered at r=1.62000003e+00 (|T^5| = 2.87354862e+00) ==> Suspected discontinuity encountered at r=1.63000003e+00 (|T^5| = 2.57984143e+00) ==> Suspected discontinuity encountered at r=1.64000003e+00 (|T^5| = 2.24805822e+00) ==> Suspected discontinuity encountered at r=1.65000003e+00 (|T^5| = 2.01614304e+00) ==> Suspected discontinuity encountered at r=1.66000003e+00 (|T^5| = 1.77483144e+00) ==> Suspected discontinuity encountered at r=1.67000003e+00 (|T^5| = 1.57603329e+00) ==> Suspected discontinuity encountered at r=1.68000003e+00 (|T^5| = 1.40679135e+00) ==> Suspected discontinuity encountered at r=1.69000003e+00 (|T^5| = 1.23453047e+00) ==> Suspected discontinuity encountered at r=1.70000003e+00 (|T^5| = 1.10766068e+00) ==> Suspected discontinuity encountered at r=1.71000003e+00 (|T^5| = 1.00209180e+00) ==> Suspected discontinuity encountered at r=1.12300000e+01 (|T^5| = 3.51436364e+00) ----------------------------------------------------------------------------------------------------- DIMER Am--B ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.65000381e+00 -1.07041161e+00 32 64 none Cutoff separation: 9.44350501e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 6.64492950e-04 ** NO ** 2nd-Deriv -4.92359923e-04 ** NO ** 3rd-Deriv 4.16558870e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.32500,9.44351] at 812 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmB.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmB.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmB.dat") ==> Suspected discontinuity encountered at r=1.34500191e+00 (|T^5| = 1.15115275e+00) ==> Suspected discontinuity encountered at r=1.35500191e+00 (|T^5| = 1.00042719e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmB.dat") ==> Suspected discontinuity encountered at r=1.34500191e+00 (|T^5| = 1.62348075e+01) ==> Suspected discontinuity encountered at r=1.35500191e+00 (|T^5| = 1.39705122e+01) ==> Suspected discontinuity encountered at r=1.36500191e+00 (|T^5| = 1.20845463e+01) ==> Suspected discontinuity encountered at r=1.37500191e+00 (|T^5| = 1.04488455e+01) ==> Suspected discontinuity encountered at r=1.38500191e+00 (|T^5| = 9.03153709e+00) ==> Suspected discontinuity encountered at r=1.39500191e+00 (|T^5| = 7.83820809e+00) ==> Suspected discontinuity encountered at r=1.40500191e+00 (|T^5| = 6.77858579e+00) ==> Suspected discontinuity encountered at r=1.41500191e+00 (|T^5| = 5.90840108e+00) ==> Suspected discontinuity encountered at r=1.42500191e+00 (|T^5| = 5.11344555e+00) ==> Suspected discontinuity encountered at r=1.43500191e+00 (|T^5| = 4.45909513e+00) ==> Suspected discontinuity encountered at r=1.44500191e+00 (|T^5| = 3.88053825e+00) ==> Suspected discontinuity encountered at r=1.45500191e+00 (|T^5| = 3.38140627e+00) ==> Suspected discontinuity encountered at r=1.46500191e+00 (|T^5| = 2.94384771e+00) ==> Suspected discontinuity encountered at r=1.47500191e+00 (|T^5| = 2.58131479e+00) ==> Suspected discontinuity encountered at r=1.48500191e+00 (|T^5| = 2.24756498e+00) ==> Suspected discontinuity encountered at r=1.49500191e+00 (|T^5| = 1.96760432e+00) ==> Suspected discontinuity encountered at r=1.50500191e+00 (|T^5| = 1.72598394e+00) ==> Suspected discontinuity encountered at r=1.51500191e+00 (|T^5| = 1.50618811e+00) ==> Suspected discontinuity encountered at r=1.52500191e+00 (|T^5| = 1.32787300e+00) ==> Suspected discontinuity encountered at r=1.53500191e+00 (|T^5| = 1.16042014e+00) ==> Suspected discontinuity encountered at r=1.54500191e+00 (|T^5| = 1.02048694e+00) ----------------------------------------------------------------------------------------------------- DIMER Am--Ba ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.95000007e+00 -8.56577476e-01 34 68 none Cutoff separation: 1.40762000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.56734031e-04 ** NO ** 2nd-Deriv -1.77329186e-04 ** NO ** 3rd-Deriv 1.00684653e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.97500,14.07620] at 1211 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmBa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmBa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmBa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmBa.dat") ==> Suspected discontinuity encountered at r=1.40450000e+01 (|T^5| = 2.57094019e+00) ----------------------------------------------------------------------------------------------------- DIMER Am--Be ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.76000509e+00 -4.70376016e-01 32 64 none Cutoff separation: 9.83550000e+00 -2.92318253e-14 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -2.92318253e-14 yes 1st-Deriv 2.80364313e-04 ** NO ** 2nd-Deriv -1.99453855e-04 ** NO ** 3rd-Deriv 1.62121359e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.38000,9.83550] at 846 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmBe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmBe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmBe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmBe.dat") ==> Suspected discontinuity encountered at r=1.40000255e+00 (|T^5| = 5.22406771e+00) ==> Suspected discontinuity encountered at r=1.41000255e+00 (|T^5| = 4.52712520e+00) ==> Suspected discontinuity encountered at r=1.42000255e+00 (|T^5| = 3.93705786e+00) ==> Suspected discontinuity encountered at r=1.43000255e+00 (|T^5| = 3.41792162e+00) ==> Suspected discontinuity encountered at r=1.44000255e+00 (|T^5| = 2.97704396e+00) ==> Suspected discontinuity encountered at r=1.45000255e+00 (|T^5| = 2.59577313e+00) ==> Suspected discontinuity encountered at r=1.46000255e+00 (|T^5| = 2.25625710e+00) ==> Suspected discontinuity encountered at r=1.47000255e+00 (|T^5| = 1.97698917e+00) ==> Suspected discontinuity encountered at r=1.48000255e+00 (|T^5| = 1.72130019e+00) ==> Suspected discontinuity encountered at r=1.49000255e+00 (|T^5| = 1.50906776e+00) ==> Suspected discontinuity encountered at r=1.50000255e+00 (|T^5| = 1.31413630e+00) ==> Suspected discontinuity encountered at r=1.51000255e+00 (|T^5| = 1.16135891e+00) ==> Suspected discontinuity encountered at r=1.52000255e+00 (|T^5| = 1.00688497e+00) ----------------------------------------------------------------------------------------------------- DIMER Am--Bh ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.21000013e+00 -1.24205115e+00 34 68 none Cutoff separation: 1.14391000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 6.36531570e-04 ** NO ** 2nd-Deriv -3.89371074e-04 ** NO ** 3rd-Deriv 2.72013509e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.60500,11.43910] at 984 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmBh.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmBh.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmBh.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmBh.dat") ==> Suspected discontinuity encountered at r=1.62500007e+00 (|T^5| = 4.30563687e+00) ==> Suspected discontinuity encountered at r=1.63500007e+00 (|T^5| = 3.83027637e+00) ==> Suspected discontinuity encountered at r=1.64500007e+00 (|T^5| = 3.39302197e+00) ==> Suspected discontinuity encountered at r=1.65500007e+00 (|T^5| = 3.00265137e+00) ==> Suspected discontinuity encountered at r=1.66500007e+00 (|T^5| = 2.65235519e+00) ==> Suspected discontinuity encountered at r=1.67500007e+00 (|T^5| = 2.36520988e+00) ==> Suspected discontinuity encountered at r=1.68500007e+00 (|T^5| = 2.10539919e+00) ==> Suspected discontinuity encountered at r=1.69500007e+00 (|T^5| = 1.84214954e+00) ==> Suspected discontinuity encountered at r=1.70500007e+00 (|T^5| = 1.69681694e+00) ==> Suspected discontinuity encountered at r=1.71500007e+00 (|T^5| = 1.44083880e+00) ==> Suspected discontinuity encountered at r=1.72500007e+00 (|T^5| = 1.32886552e+00) ==> Suspected discontinuity encountered at r=1.73500007e+00 (|T^5| = 1.15740689e+00) ==> Suspected discontinuity encountered at r=1.74500007e+00 (|T^5| = 1.05549531e+00) ----------------------------------------------------------------------------------------------------- DIMER Am--Bi ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.28000247e+00 -8.96206180e-01 33 66 none Cutoff separation: 1.16885500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 4.49491694e-04 ** NO ** 2nd-Deriv -2.69087424e-04 ** NO ** 3rd-Deriv 1.83979360e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.64000,11.68855] at 1005 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmBi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmBi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmBi.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmBi.dat") ==> Suspected discontinuity encountered at r=1.66000124e+00 (|T^5| = 2.64312183e+00) ==> Suspected discontinuity encountered at r=1.67000124e+00 (|T^5| = 2.34682875e+00) ==> Suspected discontinuity encountered at r=1.68000124e+00 (|T^5| = 2.07232148e+00) ==> Suspected discontinuity encountered at r=1.69000124e+00 (|T^5| = 1.85404822e+00) ==> Suspected discontinuity encountered at r=1.70000124e+00 (|T^5| = 1.63561616e+00) ==> Suspected discontinuity encountered at r=1.71000124e+00 (|T^5| = 1.49540053e+00) ==> Suspected discontinuity encountered at r=1.72000124e+00 (|T^5| = 1.25041219e+00) ==> Suspected discontinuity encountered at r=1.73000124e+00 (|T^5| = 1.18941443e+00) ==> Suspected discontinuity encountered at r=1.74000124e+00 (|T^5| = 1.02610572e+00) ----------------------------------------------------------------------------------------------------- DIMER Am--Bk ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.48000276e+00 -6.97547148e-01 33 66 none Cutoff separation: 1.24013000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.29741758e-04 ** NO ** 2nd-Deriv -1.86048155e-04 ** NO ** 3rd-Deriv 1.19927342e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.74000,12.40130] at 1067 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmBk.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmBk.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmBk.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmBk.dat") ==> Suspected discontinuity encountered at r=1.76000138e+00 (|T^5| = 1.29487283e+00) ==> Suspected discontinuity encountered at r=1.77000138e+00 (|T^5| = 1.18261280e+00) ==> Suspected discontinuity encountered at r=1.78000138e+00 (|T^5| = 1.02327602e+00) ==> Suspected discontinuity encountered at r=1.23700014e+01 (|T^5| = 2.93856138e+00) ----------------------------------------------------------------------------------------------------- DIMER Am--Br ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.00000432e+00 -8.72353256e-01 34 68 none Cutoff separation: 1.06907650e+01 -4.34509742e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -4.34509742e-13 yes 1st-Deriv 4.78360754e-04 ** NO ** 2nd-Deriv -3.13085463e-04 ** NO ** 3rd-Deriv 2.34125311e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.50000,10.69076] at 920 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmBr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmBr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmBr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmBr.dat") ==> Suspected discontinuity encountered at r=1.52000216e+00 (|T^5| = 5.09875938e+00) ==> Suspected discontinuity encountered at r=1.53000216e+00 (|T^5| = 4.49388212e+00) ==> Suspected discontinuity encountered at r=1.54000216e+00 (|T^5| = 3.93003107e+00) ==> Suspected discontinuity encountered at r=1.55000216e+00 (|T^5| = 3.45736749e+00) ==> Suspected discontinuity encountered at r=1.56000216e+00 (|T^5| = 3.05104437e+00) ==> Suspected discontinuity encountered at r=1.57000216e+00 (|T^5| = 2.67120007e+00) ==> Suspected discontinuity encountered at r=1.58000216e+00 (|T^5| = 2.36892913e+00) ==> Suspected discontinuity encountered at r=1.59000216e+00 (|T^5| = 2.07002586e+00) ==> Suspected discontinuity encountered at r=1.60000216e+00 (|T^5| = 1.84687219e+00) ==> Suspected discontinuity encountered at r=1.61000216e+00 (|T^5| = 1.61650901e+00) ==> Suspected discontinuity encountered at r=1.62000216e+00 (|T^5| = 1.43391433e+00) ==> Suspected discontinuity encountered at r=1.63000216e+00 (|T^5| = 1.26985922e+00) ==> Suspected discontinuity encountered at r=1.64000216e+00 (|T^5| = 1.11862024e+00) ==> Suspected discontinuity encountered at r=1.06600022e+01 (|T^5| = 2.93925512e+00) ----------------------------------------------------------------------------------------------------- DIMER Am--C ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.56000481e+00 -1.56835196e+00 32 64 none Cutoff separation: 9.12278000e+00 -4.83454292e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -4.83454292e-12 yes 1st-Deriv 1.00783901e-03 ** NO ** 2nd-Deriv -7.73001094e-04 ** NO ** 3rd-Deriv 6.77403027e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.28000,9.12278] at 785 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmC.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmC.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmC.dat") ==> Suspected discontinuity encountered at r=1.30000240e+00 (|T^5| = 2.12237607e+00) ==> Suspected discontinuity encountered at r=1.31000240e+00 (|T^5| = 1.83563755e+00) ==> Suspected discontinuity encountered at r=1.32000240e+00 (|T^5| = 1.58938171e+00) ==> Suspected discontinuity encountered at r=1.33000240e+00 (|T^5| = 1.37763694e+00) ==> Suspected discontinuity encountered at r=1.34000240e+00 (|T^5| = 1.19538496e+00) ==> Suspected discontinuity encountered at r=1.35000240e+00 (|T^5| = 1.03833433e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmC.dat") ==> Suspected discontinuity encountered at r=1.30000240e+00 (|T^5| = 3.09450104e+01) ==> Suspected discontinuity encountered at r=1.31000240e+00 (|T^5| = 2.65305463e+01) ==> Suspected discontinuity encountered at r=1.32000240e+00 (|T^5| = 2.28242818e+01) ==> Suspected discontinuity encountered at r=1.33000240e+00 (|T^5| = 1.95984247e+01) ==> Suspected discontinuity encountered at r=1.34000240e+00 (|T^5| = 1.69305195e+01) ==> Suspected discontinuity encountered at r=1.35000240e+00 (|T^5| = 1.45445623e+01) ==> Suspected discontinuity encountered at r=1.36000240e+00 (|T^5| = 1.25941665e+01) ==> Suspected discontinuity encountered at r=1.37000240e+00 (|T^5| = 1.08609742e+01) ==> Suspected discontinuity encountered at r=1.38000240e+00 (|T^5| = 9.40289282e+00) ==> Suspected discontinuity encountered at r=1.39000240e+00 (|T^5| = 8.13890737e+00) ==> Suspected discontinuity encountered at r=1.40000240e+00 (|T^5| = 7.05726450e+00) ==> Suspected discontinuity encountered at r=1.41000240e+00 (|T^5| = 6.12152805e+00) ==> Suspected discontinuity encountered at r=1.42000240e+00 (|T^5| = 5.31569811e+00) ==> Suspected discontinuity encountered at r=1.43000240e+00 (|T^5| = 4.62539613e+00) ==> Suspected discontinuity encountered at r=1.44000240e+00 (|T^5| = 4.01943409e+00) ==> Suspected discontinuity encountered at r=1.45000240e+00 (|T^5| = 3.50763515e+00) ==> Suspected discontinuity encountered at r=1.46000240e+00 (|T^5| = 3.05240266e+00) ==> Suspected discontinuity encountered at r=1.47000240e+00 (|T^5| = 2.66867547e+00) ==> Suspected discontinuity encountered at r=1.48000240e+00 (|T^5| = 2.32787054e+00) ==> Suspected discontinuity encountered at r=1.49000240e+00 (|T^5| = 2.03510877e+00) ==> Suspected discontinuity encountered at r=1.50000240e+00 (|T^5| = 1.78370860e+00) ==> Suspected discontinuity encountered at r=1.51000240e+00 (|T^5| = 1.56125228e+00) ==> Suspected discontinuity encountered at r=1.52000240e+00 (|T^5| = 1.36476825e+00) ==> Suspected discontinuity encountered at r=1.53000240e+00 (|T^5| = 1.20465964e+00) ==> Suspected discontinuity encountered at r=1.54000240e+00 (|T^5| = 1.04999603e+00) ==> Suspected discontinuity encountered at r=9.09000240e+00 (|T^5| = 1.50667080e+01) ----------------------------------------------------------------------------------------------------- DIMER Am--Ca ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.56000063e+00 -2.26355444e-01 33 66 none Cutoff separation: 1.26864000e+01 -2.60436583e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.60436583e-13 yes 1st-Deriv 1.04596210e-04 ** NO ** 2nd-Deriv -5.76890909e-05 ** NO ** 3rd-Deriv 3.63537769e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.78000,12.68640] at 1091 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmCa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmCa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmCa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmCa.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Am--Cd ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.24000354e+00 -1.20730733e-01 33 66 none Cutoff separation: 1.15460500e+01 -2.44062813e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.44062813e-13 yes 1st-Deriv 6.12985307e-05 ** NO ** 2nd-Deriv -3.71477726e-05 ** NO ** 3rd-Deriv 2.57213393e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.62000,11.54605] at 993 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmCd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmCd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmCd.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmCd.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Am--Ce ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.84000440e+00 -9.96238147e-01 35 70 none Cutoff separation: 1.36842000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 4.26786772e-04 ** NO ** 2nd-Deriv -2.18228458e-04 ** NO ** 3rd-Deriv 1.27479861e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.92000,13.68420] at 1177 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmCe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmCe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmCe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmCe.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Am--Cf ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.48000276e+00 -4.89725766e-01 33 66 none Cutoff separation: 1.24013000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.31501247e-04 ** NO ** 2nd-Deriv -1.30618519e-04 ** NO ** 3rd-Deriv 8.41971894e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.74000,12.40130] at 1067 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmCf.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmCf.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmCf.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmCf.dat") ==> Suspected discontinuity encountered at r=1.23700014e+01 (|T^5| = 2.06307090e+00) ----------------------------------------------------------------------------------------------------- DIMER Am--Cl ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.82000069e+00 -1.31579362e+00 34 68 none Cutoff separation: 1.00493150e+01 -5.12592096e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -5.12592096e-12 yes 1st-Deriv 7.67575681e-04 ** NO ** 2nd-Deriv -5.34442384e-04 ** NO ** 3rd-Deriv 4.25166138e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.41000,10.04931] at 864 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmCl.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmCl.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmCl.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmCl.dat") ==> Suspected discontinuity encountered at r=1.43000035e+00 (|T^5| = 1.23723925e+01) ==> Suspected discontinuity encountered at r=1.44000035e+00 (|T^5| = 1.07778185e+01) ==> Suspected discontinuity encountered at r=1.45000035e+00 (|T^5| = 9.39837791e+00) ==> Suspected discontinuity encountered at r=1.46000035e+00 (|T^5| = 8.17835614e+00) ==> Suspected discontinuity encountered at r=1.47000035e+00 (|T^5| = 7.14954716e+00) ==> Suspected discontinuity encountered at r=1.48000035e+00 (|T^5| = 6.24393824e+00) ==> Suspected discontinuity encountered at r=1.49000035e+00 (|T^5| = 5.45047109e+00) ==> Suspected discontinuity encountered at r=1.50000035e+00 (|T^5| = 4.78065504e+00) ==> Suspected discontinuity encountered at r=1.51000035e+00 (|T^5| = 4.18087902e+00) ==> Suspected discontinuity encountered at r=1.52000035e+00 (|T^5| = 3.66673243e+00) ==> Suspected discontinuity encountered at r=1.53000035e+00 (|T^5| = 3.21519663e+00) ==> Suspected discontinuity encountered at r=1.54000035e+00 (|T^5| = 2.82996890e+00) ==> Suspected discontinuity encountered at r=1.55000035e+00 (|T^5| = 2.47699430e+00) ==> Suspected discontinuity encountered at r=1.56000035e+00 (|T^5| = 2.18717752e+00) ==> Suspected discontinuity encountered at r=1.57000035e+00 (|T^5| = 1.92473005e+00) ==> Suspected discontinuity encountered at r=1.58000035e+00 (|T^5| = 1.68645017e+00) ==> Suspected discontinuity encountered at r=1.59000035e+00 (|T^5| = 1.50125514e+00) ==> Suspected discontinuity encountered at r=1.60000035e+00 (|T^5| = 1.31474808e+00) ==> Suspected discontinuity encountered at r=1.61000035e+00 (|T^5| = 1.16211381e+00) ==> Suspected discontinuity encountered at r=1.62000035e+00 (|T^5| = 1.03179907e+00) ----------------------------------------------------------------------------------------------------- DIMER Am--Cm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.49000390e+00 -8.54230842e-01 33 66 none Cutoff separation: 1.24369500e+01 -1.09376928e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.09376928e-12 yes 1st-Deriv 4.02649217e-04 ** NO ** 2nd-Deriv -2.26531770e-04 ** NO ** 3rd-Deriv 1.45616124e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.74500,12.43695] at 1070 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmCm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmCm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmCm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmCm.dat") ==> Suspected discontinuity encountered at r=1.76500195e+00 (|T^5| = 1.57317022e+00) ==> Suspected discontinuity encountered at r=1.77500195e+00 (|T^5| = 1.39226262e+00) ==> Suspected discontinuity encountered at r=1.78500195e+00 (|T^5| = 1.23881979e+00) ==> Suspected discontinuity encountered at r=1.79500195e+00 (|T^5| = 1.12050162e+00) ==> Suspected discontinuity encountered at r=1.80500195e+00 (|T^5| = 1.00042552e+00) ==> Suspected discontinuity encountered at r=1.24050020e+01 (|T^5| = 5.37174419e+00) ----------------------------------------------------------------------------------------------------- DIMER Am--Cn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.02000098e+00 -1.25633650e-01 34 68 none Cutoff separation: 1.07620350e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 6.84354184e-05 ** NO ** 2nd-Deriv -4.44949976e-05 ** NO ** 3rd-Deriv 3.30437147e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.51000,10.76204] at 926 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmCn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmCn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmCn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmCn.dat") ==> Suspected discontinuity encountered at r=1.07300005e+01 (|T^5| = 1.11669809e+00) ----------------------------------------------------------------------------------------------------- DIMER Am--Co ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.05999991e+00 -7.02429258e-01 34 68 none Cutoff separation: 1.09045800e+01 -1.52586060e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.52586060e-13 yes 1st-Deriv 3.77625954e-04 ** NO ** 2nd-Deriv -2.42308717e-04 ** NO ** 3rd-Deriv 1.77645547e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.53000,10.90458] at 938 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmCo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmCo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmCo.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmCo.dat") ==> Suspected discontinuity encountered at r=1.54999996e+00 (|T^5| = 3.52490953e+00) ==> Suspected discontinuity encountered at r=1.55999996e+00 (|T^5| = 3.10883842e+00) ==> Suspected discontinuity encountered at r=1.56999996e+00 (|T^5| = 2.73777875e+00) ==> Suspected discontinuity encountered at r=1.57999996e+00 (|T^5| = 2.40717747e+00) ==> Suspected discontinuity encountered at r=1.58999996e+00 (|T^5| = 2.13151834e+00) ==> Suspected discontinuity encountered at r=1.59999996e+00 (|T^5| = 1.86920040e+00) ==> Suspected discontinuity encountered at r=1.60999996e+00 (|T^5| = 1.66216693e+00) ==> Suspected discontinuity encountered at r=1.61999996e+00 (|T^5| = 1.45756555e+00) ==> Suspected discontinuity encountered at r=1.62999996e+00 (|T^5| = 1.30194987e+00) ==> Suspected discontinuity encountered at r=1.63999996e+00 (|T^5| = 1.14015857e+00) ==> Suspected discontinuity encountered at r=1.64999996e+00 (|T^5| = 1.01863888e+00) ----------------------------------------------------------------------------------------------------- DIMER Am--Cr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.19000347e+00 -7.70365996e-01 33 66 none Cutoff separation: 1.13678450e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.97274122e-04 ** NO ** 2nd-Deriv -2.44532690e-04 ** NO ** 3rd-Deriv 1.71918698e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.59500,11.36785] at 978 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmCr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmCr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmCr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmCr.dat") ==> Suspected discontinuity encountered at r=1.61500173e+00 (|T^5| = 2.81039197e+00) ==> Suspected discontinuity encountered at r=1.62500173e+00 (|T^5| = 2.48796585e+00) ==> Suspected discontinuity encountered at r=1.63500173e+00 (|T^5| = 2.19922576e+00) ==> Suspected discontinuity encountered at r=1.64500173e+00 (|T^5| = 1.95498247e+00) ==> Suspected discontinuity encountered at r=1.65500173e+00 (|T^5| = 1.71813142e+00) ==> Suspected discontinuity encountered at r=1.66500173e+00 (|T^5| = 1.54013145e+00) ==> Suspected discontinuity encountered at r=1.67500173e+00 (|T^5| = 1.35468720e+00) ==> Suspected discontinuity encountered at r=1.68500173e+00 (|T^5| = 1.20801054e+00) ==> Suspected discontinuity encountered at r=1.69500173e+00 (|T^5| = 1.06458144e+00) ==> Suspected discontinuity encountered at r=1.13350017e+01 (|T^5| = 5.90454894e+00) ----------------------------------------------------------------------------------------------------- DIMER Am--Cs ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.24000497e+00 -4.01117272e-01 34 68 none Cutoff separation: 1.51096000e+01 -6.24771665e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -6.24771665e-13 yes 1st-Deriv 1.55629583e-04 ** NO ** 2nd-Deriv -7.20701338e-05 ** NO ** 3rd-Deriv 3.81326154e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [2.12000,15.10960] at 1299 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmCs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmCs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmCs.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmCs.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Am--Cu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.12000113e+00 -8.88581380e-01 33 66 none Cutoff separation: 1.11183950e+01 -2.27438999e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.27438999e-12 yes 1st-Deriv 4.68515945e-04 ** NO ** 2nd-Deriv -2.94848161e-04 ** NO ** 3rd-Deriv 2.12007176e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.56000,11.11839] at 956 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmCu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmCu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmCu.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmCu.dat") ==> Suspected discontinuity encountered at r=1.58000056e+00 (|T^5| = 3.84526207e+00) ==> Suspected discontinuity encountered at r=1.59000056e+00 (|T^5| = 3.39498799e+00) ==> Suspected discontinuity encountered at r=1.60000056e+00 (|T^5| = 2.99862797e+00) ==> Suspected discontinuity encountered at r=1.61000056e+00 (|T^5| = 2.64026763e+00) ==> Suspected discontinuity encountered at r=1.62000056e+00 (|T^5| = 2.34209180e+00) ==> Suspected discontinuity encountered at r=1.63000056e+00 (|T^5| = 2.06655757e+00) ==> Suspected discontinuity encountered at r=1.64000056e+00 (|T^5| = 1.82943706e+00) ==> Suspected discontinuity encountered at r=1.65000056e+00 (|T^5| = 1.62405390e+00) ==> Suspected discontinuity encountered at r=1.66000056e+00 (|T^5| = 1.43401610e+00) ==> Suspected discontinuity encountered at r=1.67000056e+00 (|T^5| = 1.27803555e+00) ==> Suspected discontinuity encountered at r=1.68000056e+00 (|T^5| = 1.12729155e+00) ==> Suspected discontinuity encountered at r=1.69000056e+00 (|T^5| = 1.00977777e+00) ----------------------------------------------------------------------------------------------------- DIMER Am--Db ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.29000361e+00 -1.17957950e+00 33 66 none Cutoff separation: 1.17242000e+01 -6.04650661e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -6.04650661e-13 yes 1st-Deriv 5.89815655e-04 ** NO ** 2nd-Deriv -3.52005315e-04 ** NO ** 3rd-Deriv 2.40027085e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.64500,11.72420] at 1008 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmDb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmDb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmDb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmDb.dat") ==> Suspected discontinuity encountered at r=1.66500180e+00 (|T^5| = 3.38568988e+00) ==> Suspected discontinuity encountered at r=1.67500180e+00 (|T^5| = 3.01476668e+00) ==> Suspected discontinuity encountered at r=1.68500180e+00 (|T^5| = 2.67740459e+00) ==> Suspected discontinuity encountered at r=1.69500180e+00 (|T^5| = 2.36872631e+00) ==> Suspected discontinuity encountered at r=1.70500180e+00 (|T^5| = 2.14145995e+00) ==> Suspected discontinuity encountered at r=1.71500180e+00 (|T^5| = 1.87857497e+00) ==> Suspected discontinuity encountered at r=1.72500180e+00 (|T^5| = 1.64286190e+00) ==> Suspected discontinuity encountered at r=1.73500180e+00 (|T^5| = 1.52267762e+00) ==> Suspected discontinuity encountered at r=1.74500180e+00 (|T^5| = 1.32213726e+00) ==> Suspected discontinuity encountered at r=1.75500180e+00 (|T^5| = 1.19466288e+00) ==> Suspected discontinuity encountered at r=1.76500180e+00 (|T^5| = 1.05228191e+00) ----------------------------------------------------------------------------------------------------- DIMER Am--Ds ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.08000219e+00 -1.04467893e+00 34 68 none Cutoff separation: 1.09758500e+01 -1.42923282e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.42923282e-12 yes 1st-Deriv 5.57975595e-04 ** NO ** 2nd-Deriv -3.55707634e-04 ** NO ** 3rd-Deriv 2.59089173e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.54000,10.97585] at 944 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmDs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmDs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmDs.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmDs.dat") ==> Suspected discontinuity encountered at r=1.56000109e+00 (|T^5| = 4.96648324e+00) ==> Suspected discontinuity encountered at r=1.57000109e+00 (|T^5| = 4.42790943e+00) ==> Suspected discontinuity encountered at r=1.58000109e+00 (|T^5| = 3.85923469e+00) ==> Suspected discontinuity encountered at r=1.59000109e+00 (|T^5| = 3.42576661e+00) ==> Suspected discontinuity encountered at r=1.60000109e+00 (|T^5| = 3.01673617e+00) ==> Suspected discontinuity encountered at r=1.61000109e+00 (|T^5| = 2.65887428e+00) ==> Suspected discontinuity encountered at r=1.62000109e+00 (|T^5| = 2.35885617e+00) ==> Suspected discontinuity encountered at r=1.63000109e+00 (|T^5| = 2.08220362e+00) ==> Suspected discontinuity encountered at r=1.64000109e+00 (|T^5| = 1.84117420e+00) ==> Suspected discontinuity encountered at r=1.65000109e+00 (|T^5| = 1.63144961e+00) ==> Suspected discontinuity encountered at r=1.66000109e+00 (|T^5| = 1.45295003e+00) ==> Suspected discontinuity encountered at r=1.67000109e+00 (|T^5| = 1.27645117e+00) ==> Suspected discontinuity encountered at r=1.68000109e+00 (|T^5| = 1.14426408e+00) ==> Suspected discontinuity encountered at r=1.69000109e+00 (|T^5| = 1.01165335e+00) ----------------------------------------------------------------------------------------------------- DIMER Am--Dy ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.72000198e+00 -5.16216281e-01 35 70 none Cutoff separation: 1.32565500e+01 -9.07209963e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -9.07209963e-13 yes 1st-Deriv 2.28281379e-04 ** NO ** 2nd-Deriv -1.20491419e-04 ** NO ** 3rd-Deriv 7.26640899e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.86000,13.25655] at 1140 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmDy.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmDy.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmDy.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmDy.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Am--Er ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.69000418e+00 -5.34125477e-01 34 69 none Cutoff separation: 1.31496500e+01 -1.32207873e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.32207873e-12 yes 1st-Deriv 2.38121414e-04 ** NO ** 2nd-Deriv -1.26706941e-04 ** NO ** 3rd-Deriv 7.70336446e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.84500,13.14965] at 1131 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmEr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmEr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmEr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmEr.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Am--Es ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.45000497e+00 -4.89725766e-01 33 66 none Cutoff separation: 1.22944000e+01 -5.70994966e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -5.70994966e-13 yes 1st-Deriv 2.33514181e-04 ** NO ** 2nd-Deriv -1.32899108e-04 ** NO ** 3rd-Deriv 8.64189457e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.72500,12.29440] at 1057 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmEs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmEs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmEs.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmEs.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Am--Eu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.78000319e+00 -4.07457818e-01 35 71 none Cutoff separation: 1.34703500e+01 -5.21597251e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -5.21597251e-13 yes 1st-Deriv 1.77327812e-04 ** NO ** 2nd-Deriv -9.21115561e-05 ** NO ** 3rd-Deriv 5.46675316e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.89000,13.47035] at 1159 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmEu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmEu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmEu.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmEu.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Am--F ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.37000004e+00 -7.87502239e-01 33 66 none Cutoff separation: 8.44570000e+00 -1.99394700e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.99394700e-12 yes 1st-Deriv 5.46620260e-04 ** NO ** 2nd-Deriv -4.52862354e-04 ** NO ** 3rd-Deriv 4.28671704e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.18500,8.44570] at 727 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmF.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmF.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmF.dat") ==> Suspected discontinuity encountered at r=1.20500002e+00 (|T^5| = 1.77723700e+00) ==> Suspected discontinuity encountered at r=1.21500002e+00 (|T^5| = 1.51974882e+00) ==> Suspected discontinuity encountered at r=1.22500002e+00 (|T^5| = 1.30123294e+00) ==> Suspected discontinuity encountered at r=1.23500002e+00 (|T^5| = 1.11552185e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmF.dat") ==> Suspected discontinuity encountered at r=1.20500002e+00 (|T^5| = 2.79300402e+01) ==> Suspected discontinuity encountered at r=1.21500002e+00 (|T^5| = 2.36852621e+01) ==> Suspected discontinuity encountered at r=1.22500002e+00 (|T^5| = 2.01226547e+01) ==> Suspected discontinuity encountered at r=1.23500002e+00 (|T^5| = 1.71095672e+01) ==> Suspected discontinuity encountered at r=1.24500002e+00 (|T^5| = 1.45590715e+01) ==> Suspected discontinuity encountered at r=1.25500002e+00 (|T^5| = 1.24282286e+01) ==> Suspected discontinuity encountered at r=1.26500002e+00 (|T^5| = 1.05986470e+01) ==> Suspected discontinuity encountered at r=1.27500002e+00 (|T^5| = 9.06204741e+00) ==> Suspected discontinuity encountered at r=1.28500002e+00 (|T^5| = 7.75556355e+00) ==> Suspected discontinuity encountered at r=1.29500002e+00 (|T^5| = 6.64155594e+00) ==> Suspected discontinuity encountered at r=1.30500002e+00 (|T^5| = 5.70468325e+00) ==> Suspected discontinuity encountered at r=1.31500002e+00 (|T^5| = 4.88874335e+00) ==> Suspected discontinuity encountered at r=1.32500002e+00 (|T^5| = 4.21318536e+00) ==> Suspected discontinuity encountered at r=1.33500002e+00 (|T^5| = 3.61933920e+00) ==> Suspected discontinuity encountered at r=1.34500002e+00 (|T^5| = 3.12210616e+00) ==> Suspected discontinuity encountered at r=1.35500002e+00 (|T^5| = 2.69515891e+00) ==> Suspected discontinuity encountered at r=1.36500002e+00 (|T^5| = 2.32211039e+00) ==> Suspected discontinuity encountered at r=1.37500002e+00 (|T^5| = 2.01260305e+00) ==> Suspected discontinuity encountered at r=1.38500002e+00 (|T^5| = 1.74001727e+00) ==> Suspected discontinuity encountered at r=1.39500002e+00 (|T^5| = 1.50542484e+00) ==> Suspected discontinuity encountered at r=1.40500002e+00 (|T^5| = 1.31012331e+00) ==> Suspected discontinuity encountered at r=1.41500002e+00 (|T^5| = 1.13186601e+00) ==> Suspected discontinuity encountered at r=8.41500002e+00 (|T^5| = 4.04359541e+00) ----------------------------------------------------------------------------------------------------- DIMER Am--Fe ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.12000113e+00 -6.76305174e-01 33 66 none Cutoff separation: 1.11183950e+01 -1.73105334e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.73105334e-12 yes 1st-Deriv 3.56590589e-04 ** NO ** 2nd-Deriv -2.24410888e-04 ** NO ** 3rd-Deriv 1.61360066e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.56000,11.11839] at 956 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmFe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmFe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmFe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmFe.dat") ==> Suspected discontinuity encountered at r=1.58000056e+00 (|T^5| = 2.92536019e+00) ==> Suspected discontinuity encountered at r=1.59000056e+00 (|T^5| = 2.58440607e+00) ==> Suspected discontinuity encountered at r=1.60000056e+00 (|T^5| = 2.28222302e+00) ==> Suspected discontinuity encountered at r=1.61000056e+00 (|T^5| = 2.00939381e+00) ==> Suspected discontinuity encountered at r=1.62000056e+00 (|T^5| = 1.78311532e+00) ==> Suspected discontinuity encountered at r=1.63000056e+00 (|T^5| = 1.57191158e+00) ==> Suspected discontinuity encountered at r=1.64000056e+00 (|T^5| = 1.39305928e+00) ==> Suspected discontinuity encountered at r=1.65000056e+00 (|T^5| = 1.23645712e+00) ==> Suspected discontinuity encountered at r=1.66000056e+00 (|T^5| = 1.09003605e+00) ----------------------------------------------------------------------------------------------------- DIMER Am--Fl ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.23000240e+00 -5.46392398e-01 34 68 none Cutoff separation: 1.15104000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.78280096e-04 ** NO ** 2nd-Deriv -1.69166856e-04 ** NO ** 3rd-Deriv 1.17479770e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.61500,11.51040] at 990 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmFl.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmFl.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmFl.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmFl.dat") ==> Suspected discontinuity encountered at r=1.63500120e+00 (|T^5| = 1.81478212e+00) ==> Suspected discontinuity encountered at r=1.64500120e+00 (|T^5| = 1.60090691e+00) ==> Suspected discontinuity encountered at r=1.65500120e+00 (|T^5| = 1.43362174e+00) ==> Suspected discontinuity encountered at r=1.66500120e+00 (|T^5| = 1.24779816e+00) ==> Suspected discontinuity encountered at r=1.67500120e+00 (|T^5| = 1.13144448e+00) ----------------------------------------------------------------------------------------------------- DIMER Am--Fm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.47000163e+00 -5.06715919e-01 33 66 none Cutoff separation: 1.23656500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.40224420e-04 ** NO ** 2nd-Deriv -1.35934728e-04 ** NO ** 3rd-Deriv 8.78507607e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.73500,12.36565] at 1064 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmFm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmFm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmFm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmFm.dat") ==> Suspected discontinuity encountered at r=1.23350008e+01 (|T^5| = 1.07072846e+00) ----------------------------------------------------------------------------------------------------- DIMER Am--Fr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.40000072e+00 -3.80533263e-01 34 68 none Cutoff separation: 1.56798000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.42271748e-04 ** NO ** 2nd-Deriv -6.34899270e-05 ** NO ** 3rd-Deriv 3.23573146e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [2.20000,15.67980] at 1348 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmFr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmFr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmFr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmFr.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Am--Ga ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.02000098e+00 -6.41064121e-01 34 68 none Cutoff separation: 1.07620350e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.49201687e-04 ** NO ** 2nd-Deriv -2.27049362e-04 ** NO ** 3rd-Deriv 1.68590881e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.51000,10.76204] at 926 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmGa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmGa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmGa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmGa.dat") ==> Suspected discontinuity encountered at r=1.53000049e+00 (|T^5| = 3.56323651e+00) ==> Suspected discontinuity encountered at r=1.54000049e+00 (|T^5| = 3.13902723e+00) ==> Suspected discontinuity encountered at r=1.55000049e+00 (|T^5| = 2.74817553e+00) ==> Suspected discontinuity encountered at r=1.56000049e+00 (|T^5| = 2.42947445e+00) ==> Suspected discontinuity encountered at r=1.57000049e+00 (|T^5| = 2.12256023e+00) ==> Suspected discontinuity encountered at r=1.58000049e+00 (|T^5| = 1.88598905e+00) ==> Suspected discontinuity encountered at r=1.59000049e+00 (|T^5| = 1.65255194e+00) ==> Suspected discontinuity encountered at r=1.60000049e+00 (|T^5| = 1.46477795e+00) ==> Suspected discontinuity encountered at r=1.61000049e+00 (|T^5| = 1.28738108e+00) ==> Suspected discontinuity encountered at r=1.62000049e+00 (|T^5| = 1.14435949e+00) ==> Suspected discontinuity encountered at r=1.63000049e+00 (|T^5| = 1.00454483e+00) ==> Suspected discontinuity encountered at r=1.07300005e+01 (|T^5| = 5.69811578e+00) ----------------------------------------------------------------------------------------------------- DIMER Am--Gd ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.76000092e+00 -9.00438366e-01 35 70 none Cutoff separation: 1.33991000e+01 -7.91889774e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -7.91889774e-13 yes 1st-Deriv 3.93954130e-04 ** NO ** 2nd-Deriv -2.05724576e-04 ** NO ** 3rd-Deriv 1.22745274e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.88000,13.39910] at 1152 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmGd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmGd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmGd.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmGd.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Am--Ge ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.00000432e+00 -1.02143141e+00 34 68 none Cutoff separation: 1.06907650e+01 -5.08763821e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -5.08763821e-13 yes 1st-Deriv 5.60108756e-04 ** NO ** 2nd-Deriv -3.66589248e-04 ** NO ** 3rd-Deriv 2.74135442e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.50000,10.69076] at 920 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmGe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmGe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmGe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmGe.dat") ==> Suspected discontinuity encountered at r=1.52000216e+00 (|T^5| = 5.96808020e+00) ==> Suspected discontinuity encountered at r=1.53000216e+00 (|T^5| = 5.26321579e+00) ==> Suspected discontinuity encountered at r=1.54000216e+00 (|T^5| = 4.60227458e+00) ==> Suspected discontinuity encountered at r=1.55000216e+00 (|T^5| = 4.04565501e+00) ==> Suspected discontinuity encountered at r=1.56000216e+00 (|T^5| = 3.57492277e+00) ==> Suspected discontinuity encountered at r=1.57000216e+00 (|T^5| = 3.12690961e+00) ==> Suspected discontinuity encountered at r=1.58000216e+00 (|T^5| = 2.77297861e+00) ==> Suspected discontinuity encountered at r=1.59000216e+00 (|T^5| = 2.42488321e+00) ==> Suspected discontinuity encountered at r=1.60000216e+00 (|T^5| = 2.16212927e+00) ==> Suspected discontinuity encountered at r=1.61000216e+00 (|T^5| = 1.89222480e+00) ==> Suspected discontinuity encountered at r=1.62000216e+00 (|T^5| = 1.67979404e+00) ==> Suspected discontinuity encountered at r=1.63000216e+00 (|T^5| = 1.48650421e+00) ==> Suspected discontinuity encountered at r=1.64000216e+00 (|T^5| = 1.30900672e+00) ==> Suspected discontinuity encountered at r=1.65000216e+00 (|T^5| = 1.17106614e+00) ==> Suspected discontinuity encountered at r=1.66000216e+00 (|T^5| = 1.02470289e+00) ==> Suspected discontinuity encountered at r=1.06600022e+01 (|T^5| = 3.44155015e+00) ----------------------------------------------------------------------------------------------------- DIMER Am--H ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.11000248e+00 -1.31500242e+00 31 62 none Cutoff separation: 7.51916500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.02525114e-03 ** NO ** 2nd-Deriv -9.54120239e-04 ** NO ** 3rd-Deriv 1.01405645e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.05500,7.51917] at 647 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmH.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmH.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmH.dat") ==> Suspected discontinuity encountered at r=1.07500124e+00 (|T^5| = 6.38692563e+00) ==> Suspected discontinuity encountered at r=1.08500124e+00 (|T^5| = 5.36001486e+00) ==> Suspected discontinuity encountered at r=1.09500124e+00 (|T^5| = 4.50536875e+00) ==> Suspected discontinuity encountered at r=1.10500124e+00 (|T^5| = 3.79297868e+00) ==> Suspected discontinuity encountered at r=1.11500124e+00 (|T^5| = 3.19815877e+00) ==> Suspected discontinuity encountered at r=1.12500124e+00 (|T^5| = 2.70070139e+00) ==> Suspected discontinuity encountered at r=1.13500124e+00 (|T^5| = 2.28402140e+00) ==> Suspected discontinuity encountered at r=1.14500124e+00 (|T^5| = 1.93445180e+00) ==> Suspected discontinuity encountered at r=1.15500124e+00 (|T^5| = 1.64074603e+00) ==> Suspected discontinuity encountered at r=1.16500124e+00 (|T^5| = 1.39359061e+00) ==> Suspected discontinuity encountered at r=1.17500124e+00 (|T^5| = 1.18531712e+00) ==> Suspected discontinuity encountered at r=1.18500124e+00 (|T^5| = 1.00953919e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmH.dat") ==> Suspected discontinuity encountered at r=1.07500124e+00 (|T^5| = 1.12495957e+02) ==> Suspected discontinuity encountered at r=1.08500124e+00 (|T^5| = 9.35161161e+01) ==> Suspected discontinuity encountered at r=1.09500124e+00 (|T^5| = 7.79040744e+01) ==> Suspected discontinuity encountered at r=1.10500124e+00 (|T^5| = 6.49936332e+01) ==> Suspected discontinuity encountered at r=1.11500124e+00 (|T^5| = 5.43138844e+01) ==> Suspected discontinuity encountered at r=1.12500124e+00 (|T^5| = 4.54475092e+01) ==> Suspected discontinuity encountered at r=1.13500124e+00 (|T^5| = 3.81225468e+01) ==> Suspected discontinuity encountered at r=1.14500124e+00 (|T^5| = 3.19813724e+01) ==> Suspected discontinuity encountered at r=1.15500124e+00 (|T^5| = 2.69133720e+01) ==> Suspected discontinuity encountered at r=1.16500124e+00 (|T^5| = 2.26502035e+01) ==> Suspected discontinuity encountered at r=1.17500124e+00 (|T^5| = 1.91077050e+01) ==> Suspected discontinuity encountered at r=1.18500124e+00 (|T^5| = 1.61375901e+01) ==> Suspected discontinuity encountered at r=1.19500124e+00 (|T^5| = 1.36476848e+01) ==> Suspected discontinuity encountered at r=1.20500124e+00 (|T^5| = 1.15595618e+01) ==> Suspected discontinuity encountered at r=1.21500124e+00 (|T^5| = 9.80046253e+00) ==> Suspected discontinuity encountered at r=1.22500124e+00 (|T^5| = 8.32721045e+00) ==> Suspected discontinuity encountered at r=1.23500124e+00 (|T^5| = 7.07834543e+00) ==> Suspected discontinuity encountered at r=1.24500124e+00 (|T^5| = 6.02723369e+00) ==> Suspected discontinuity encountered at r=1.25500124e+00 (|T^5| = 5.13852502e+00) ==> Suspected discontinuity encountered at r=1.26500124e+00 (|T^5| = 4.38807873e+00) ==> Suspected discontinuity encountered at r=1.27500124e+00 (|T^5| = 3.74754307e+00) ==> Suspected discontinuity encountered at r=1.28500124e+00 (|T^5| = 3.20860294e+00) ==> Suspected discontinuity encountered at r=1.29500124e+00 (|T^5| = 2.74929616e+00) ==> Suspected discontinuity encountered at r=1.30500124e+00 (|T^5| = 2.35690691e+00) ==> Suspected discontinuity encountered at r=1.31500124e+00 (|T^5| = 2.02542901e+00) ==> Suspected discontinuity encountered at r=1.32500124e+00 (|T^5| = 1.73959892e+00) ==> Suspected discontinuity encountered at r=1.33500124e+00 (|T^5| = 1.50011094e+00) ==> Suspected discontinuity encountered at r=1.34500124e+00 (|T^5| = 1.28890316e+00) ==> Suspected discontinuity encountered at r=1.35500124e+00 (|T^5| = 1.11545394e+00) ----------------------------------------------------------------------------------------------------- DIMER Am--He ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.08000243e+00 -1.90738490e-02 31 62 none Cutoff separation: 7.41225500e+00 -4.45804892e-14 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -4.45804892e-14 yes 1st-Deriv 1.50855899e-05 ** NO ** 2nd-Deriv -1.42405935e-05 ** NO ** 3rd-Deriv 1.53593195e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.04000,7.41225] at 638 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmHe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmHe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmHe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmHe.dat") ==> Suspected discontinuity encountered at r=1.06000122e+00 (|T^5| = 1.81798023e+00) ==> Suspected discontinuity encountered at r=1.07000122e+00 (|T^5| = 1.50721026e+00) ==> Suspected discontinuity encountered at r=1.08000122e+00 (|T^5| = 1.25276692e+00) ==> Suspected discontinuity encountered at r=1.09000122e+00 (|T^5| = 1.04216241e+00) ----------------------------------------------------------------------------------------------------- DIMER Am--Hf ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.55000511e+00 -1.13923955e+00 33 66 none Cutoff separation: 1.26507500e+01 -1.87222850e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.87222850e-12 yes 1st-Deriv 5.27920307e-04 ** NO ** 2nd-Deriv -2.91990176e-04 ** NO ** 3rd-Deriv 1.84521170e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.77500,12.65075] at 1088 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmHf.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmHf.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmHf.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmHf.dat") ==> Suspected discontinuity encountered at r=1.79500256e+00 (|T^5| = 1.78716135e+00) ==> Suspected discontinuity encountered at r=1.80500256e+00 (|T^5| = 1.67265851e+00) ==> Suspected discontinuity encountered at r=1.81500256e+00 (|T^5| = 1.43212885e+00) ==> Suspected discontinuity encountered at r=1.82500256e+00 (|T^5| = 1.32768012e+00) ==> Suspected discontinuity encountered at r=1.83500256e+00 (|T^5| = 1.16317718e+00) ==> Suspected discontinuity encountered at r=1.84500256e+00 (|T^5| = 1.06594059e+00) ----------------------------------------------------------------------------------------------------- DIMER Am--Hg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.12000113e+00 -1.32429495e-01 33 67 none Cutoff separation: 1.11183950e+01 -8.14451859e-14 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -8.14451859e-14 yes 1st-Deriv 6.98251518e-05 ** NO ** 2nd-Deriv -4.39426188e-05 ** NO ** 3rd-Deriv 3.15964349e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.56000,11.11839] at 956 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmHg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmHg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmHg.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmHg.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Am--Ho ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.72000198e+00 -5.16216281e-01 35 70 none Cutoff separation: 1.32565500e+01 -9.07209963e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -9.07209963e-13 yes 1st-Deriv 2.28281379e-04 ** NO ** 2nd-Deriv -1.20491419e-04 ** NO ** 3rd-Deriv 7.26640899e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.86000,13.25655] at 1140 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmHo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmHo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmHo.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmHo.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Am--Hs ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.14000340e+00 -1.21715201e+00 33 66 none Cutoff separation: 1.11896650e+01 -5.27908446e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -5.27908446e-13 yes 1st-Deriv 6.37674858e-04 ** NO ** 2nd-Deriv -3.98747850e-04 ** NO ** 3rd-Deriv 2.84888886e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.57000,11.18966] at 962 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmHs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmHs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmHs.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmHs.dat") ==> Suspected discontinuity encountered at r=1.59000170e+00 (|T^5| = 5.02588480e+00) ==> Suspected discontinuity encountered at r=1.60000170e+00 (|T^5| = 4.42382011e+00) ==> Suspected discontinuity encountered at r=1.61000170e+00 (|T^5| = 3.91927463e+00) ==> Suspected discontinuity encountered at r=1.62000170e+00 (|T^5| = 3.45263633e+00) ==> Suspected discontinuity encountered at r=1.63000170e+00 (|T^5| = 3.06185170e+00) ==> Suspected discontinuity encountered at r=1.64000170e+00 (|T^5| = 2.70526888e+00) ==> Suspected discontinuity encountered at r=1.65000170e+00 (|T^5| = 2.40064797e+00) ==> Suspected discontinuity encountered at r=1.66000170e+00 (|T^5| = 2.11832982e+00) ==> Suspected discontinuity encountered at r=1.67000170e+00 (|T^5| = 1.89511138e+00) ==> Suspected discontinuity encountered at r=1.68000170e+00 (|T^5| = 1.66742199e+00) ==> Suspected discontinuity encountered at r=1.69000170e+00 (|T^5| = 1.48547481e+00) ==> Suspected discontinuity encountered at r=1.70000170e+00 (|T^5| = 1.32584636e+00) ==> Suspected discontinuity encountered at r=1.71000170e+00 (|T^5| = 1.18482444e+00) ==> Suspected discontinuity encountered at r=1.72000170e+00 (|T^5| = 1.03189707e+00) ----------------------------------------------------------------------------------------------------- DIMER Am--I ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.19000347e+00 -7.71014884e-01 33 66 none Cutoff separation: 1.13678450e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.97608750e-04 ** NO ** 2nd-Deriv -2.44738662e-04 ** NO ** 3rd-Deriv 1.72063507e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.59500,11.36785] at 978 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmI.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmI.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmI.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmI.dat") ==> Suspected discontinuity encountered at r=1.61500173e+00 (|T^5| = 2.80975243e+00) ==> Suspected discontinuity encountered at r=1.62500173e+00 (|T^5| = 2.49495679e+00) ==> Suspected discontinuity encountered at r=1.63500173e+00 (|T^5| = 2.19554583e+00) ==> Suspected discontinuity encountered at r=1.64500173e+00 (|T^5| = 1.96050583e+00) ==> Suspected discontinuity encountered at r=1.65500173e+00 (|T^5| = 1.71825632e+00) ==> Suspected discontinuity encountered at r=1.66500173e+00 (|T^5| = 1.54178522e+00) ==> Suspected discontinuity encountered at r=1.67500173e+00 (|T^5| = 1.35513707e+00) ==> Suspected discontinuity encountered at r=1.68500173e+00 (|T^5| = 1.20951513e+00) ==> Suspected discontinuity encountered at r=1.69500173e+00 (|T^5| = 1.06553155e+00) ==> Suspected discontinuity encountered at r=1.13350017e+01 (|T^5| = 5.90952241e+00) ----------------------------------------------------------------------------------------------------- DIMER Am--In ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.22000127e+00 -5.59737403e-01 34 68 none Cutoff separation: 1.14747500e+01 -1.41257286e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.41257286e-12 yes 1st-Deriv 2.85963969e-04 ** NO ** 2nd-Deriv -1.74375004e-04 ** NO ** 3rd-Deriv 1.21488520e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.61000,11.47475] at 987 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmIn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmIn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmIn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmIn.dat") ==> Suspected discontinuity encountered at r=1.63000063e+00 (|T^5| = 1.91444661e+00) ==> Suspected discontinuity encountered at r=1.64000063e+00 (|T^5| = 1.67361842e+00) ==> Suspected discontinuity encountered at r=1.65000063e+00 (|T^5| = 1.49742371e+00) ==> Suspected discontinuity encountered at r=1.66000063e+00 (|T^5| = 1.31900162e+00) ==> Suspected discontinuity encountered at r=1.67000063e+00 (|T^5| = 1.17578632e+00) ==> Suspected discontinuity encountered at r=1.68000063e+00 (|T^5| = 1.03964464e+00) ----------------------------------------------------------------------------------------------------- DIMER Am--Ir ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.21000013e+00 -1.19580144e+00 34 68 none Cutoff separation: 1.14391000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 6.12829327e-04 ** NO ** 2nd-Deriv -3.74872237e-04 ** NO ** 3rd-Deriv 2.61884663e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.60500,11.43910] at 984 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmIr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmIr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmIr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmIr.dat") ==> Suspected discontinuity encountered at r=1.62500007e+00 (|T^5| = 4.14640082e+00) ==> Suspected discontinuity encountered at r=1.63500007e+00 (|T^5| = 3.68436763e+00) ==> Suspected discontinuity encountered at r=1.64500007e+00 (|T^5| = 3.26805943e+00) ==> Suspected discontinuity encountered at r=1.65500007e+00 (|T^5| = 2.89042632e+00) ==> Suspected discontinuity encountered at r=1.66500007e+00 (|T^5| = 2.55568946e+00) ==> Suspected discontinuity encountered at r=1.67500007e+00 (|T^5| = 2.27397730e+00) ==> Suspected discontinuity encountered at r=1.68500007e+00 (|T^5| = 2.02912108e+00) ==> Suspected discontinuity encountered at r=1.69500007e+00 (|T^5| = 1.77277705e+00) ==> Suspected discontinuity encountered at r=1.70500007e+00 (|T^5| = 1.63377315e+00) ==> Suspected discontinuity encountered at r=1.71500007e+00 (|T^5| = 1.38716559e+00) ==> Suspected discontinuity encountered at r=1.72500007e+00 (|T^5| = 1.27975641e+00) ==> Suspected discontinuity encountered at r=1.73500007e+00 (|T^5| = 1.11352646e+00) ==> Suspected discontinuity encountered at r=1.74500007e+00 (|T^5| = 1.01680637e+00) ----------------------------------------------------------------------------------------------------- DIMER Am--K ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.83000326e+00 -4.61615410e-01 35 71 none Cutoff separation: 1.36485500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.98272616e-04 ** NO ** 2nd-Deriv -1.01649625e-04 ** NO ** 3rd-Deriv 5.95163394e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.91500,13.64855] at 1174 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmK.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmK.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmK.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmK.dat") ==> Suspected discontinuity encountered at r=1.36150016e+01 (|T^5| = 1.53235248e+00) ----------------------------------------------------------------------------------------------------- DIMER Am--Kr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.96000538e+00 -8.18010818e-02 34 68 none Cutoff separation: 1.05482200e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 4.54624688e-05 ** NO ** 2nd-Deriv -3.01580186e-05 ** NO ** 3rd-Deriv 2.28499453e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.48000,10.54822] at 907 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmKr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmKr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmKr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmKr.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Am--La ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.87000220e+00 -9.82485100e-01 35 70 none Cutoff separation: 1.37911000e+01 -5.31439150e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -5.31439150e-13 yes 1st-Deriv 4.17632463e-04 ** NO ** 2nd-Deriv -2.11890501e-04 ** NO ** 3rd-Deriv 1.22830669e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.93500,13.79110] at 1186 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmLa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmLa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmLa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmLa.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Am--Li ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.08000219e+00 -6.36678776e-01 34 68 none Cutoff separation: 1.09758500e+01 -8.71044990e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -8.71044990e-13 yes 1st-Deriv 3.40057799e-04 ** NO ** 2nd-Deriv -2.16785745e-04 ** NO ** 3rd-Deriv 1.57901698e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.54000,10.97585] at 944 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmLi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmLi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmLi.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmLi.dat") ==> Suspected discontinuity encountered at r=1.56000109e+00 (|T^5| = 3.02761982e+00) ==> Suspected discontinuity encountered at r=1.57000109e+00 (|T^5| = 2.69761644e+00) ==> Suspected discontinuity encountered at r=1.58000109e+00 (|T^5| = 2.35353288e+00) ==> Suspected discontinuity encountered at r=1.59000109e+00 (|T^5| = 2.08551579e+00) ==> Suspected discontinuity encountered at r=1.60000109e+00 (|T^5| = 1.84146679e+00) ==> Suspected discontinuity encountered at r=1.61000109e+00 (|T^5| = 1.61782046e+00) ==> Suspected discontinuity encountered at r=1.62000109e+00 (|T^5| = 1.43901268e+00) ==> Suspected discontinuity encountered at r=1.63000109e+00 (|T^5| = 1.26883978e+00) ==> Suspected discontinuity encountered at r=1.64000109e+00 (|T^5| = 1.12146692e+00) ----------------------------------------------------------------------------------------------------- DIMER Am--Lr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.41000042e+00 -7.05759815e-01 33 66 none Cutoff separation: 1.21518500e+01 -1.38705161e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.38705161e-12 yes 1st-Deriv 3.40470961e-04 ** NO ** 2nd-Deriv -1.96044121e-04 ** NO ** 3rd-Deriv 1.28975035e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.70500,12.15185] at 1045 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmLr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmLr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmLr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmLr.dat") ==> Suspected discontinuity encountered at r=1.72500021e+00 (|T^5| = 1.53977123e+00) ==> Suspected discontinuity encountered at r=1.73500021e+00 (|T^5| = 1.38233248e+00) ==> Suspected discontinuity encountered at r=1.74500021e+00 (|T^5| = 1.22023535e+00) ==> Suspected discontinuity encountered at r=1.75500021e+00 (|T^5| = 1.09804265e+00) ----------------------------------------------------------------------------------------------------- DIMER Am--Lu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.67000191e+00 -7.43936152e-01 34 68 none Cutoff separation: 1.30783500e+01 -1.58495179e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.58495179e-13 yes 1st-Deriv 3.33469470e-04 ** NO ** 2nd-Deriv -1.78410030e-04 ** NO ** 3rd-Deriv 1.09058756e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.83500,13.07835] at 1125 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmLu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmLu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmLu.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmLu.dat") ==> Suspected discontinuity encountered at r=1.30450010e+01 (|T^5| = 3.18540246e+00) ----------------------------------------------------------------------------------------------------- DIMER Am--Lv ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.55000511e+00 -8.12520219e-01 33 66 none Cutoff separation: 1.26507500e+01 -1.55972121e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.55972121e-12 yes 1st-Deriv 3.76519515e-04 ** NO ** 2nd-Deriv -2.08251128e-04 ** NO ** 3rd-Deriv 1.31602858e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.77500,12.65075] at 1088 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmLv.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmLv.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmLv.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmLv.dat") ==> Suspected discontinuity encountered at r=1.79500255e+00 (|T^5| = 1.29443151e+00) ==> Suspected discontinuity encountered at r=1.80500255e+00 (|T^5| = 1.15979759e+00) ==> Suspected discontinuity encountered at r=1.81500255e+00 (|T^5| = 1.05440241e+00) ----------------------------------------------------------------------------------------------------- DIMER Am--Mc ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.42000155e+00 -8.50215835e-01 33 66 none Cutoff separation: 1.21874500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 4.08968978e-04 ** NO ** 2nd-Deriv -2.34800171e-04 ** NO ** 3rd-Deriv 1.53981325e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.71000,12.18745] at 1048 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmMc.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmMc.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmMc.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmMc.dat") ==> Suspected discontinuity encountered at r=1.73000078e+00 (|T^5| = 1.83172757e+00) ==> Suspected discontinuity encountered at r=1.74000078e+00 (|T^5| = 1.61466786e+00) ==> Suspected discontinuity encountered at r=1.75000078e+00 (|T^5| = 1.45183816e+00) ==> Suspected discontinuity encountered at r=1.76000078e+00 (|T^5| = 1.28284548e+00) ==> Suspected discontinuity encountered at r=1.77000078e+00 (|T^5| = 1.15228147e+00) ==> Suspected discontinuity encountered at r=1.78000078e+00 (|T^5| = 1.02986000e+00) ----------------------------------------------------------------------------------------------------- DIMER Am--Md ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.53000283e+00 -4.25579596e-01 33 66 none Cutoff separation: 1.25794500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.98331978e-04 ** NO ** 2nd-Deriv -1.10321539e-04 ** NO ** 3rd-Deriv 7.00859392e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.76500,12.57945] at 1082 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmMd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmMd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmMd.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmMd.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Am--Mg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.21000013e+00 -1.74197748e-01 34 69 none Cutoff separation: 1.14391000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 8.92736293e-05 ** NO ** 2nd-Deriv -5.46071141e-05 ** NO ** 3rd-Deriv 3.81614489e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.60500,11.43910] at 984 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmMg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmMg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmMg.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmMg.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Am--Mn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.19000347e+00 -4.81310049e-01 33 66 none Cutoff separation: 1.13678450e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.48209329e-04 ** NO ** 2nd-Deriv -1.52779382e-04 ** NO ** 3rd-Deriv 1.07411539e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.59500,11.36785] at 978 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmMn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmMn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmMn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmMn.dat") ==> Suspected discontinuity encountered at r=1.61500173e+00 (|T^5| = 1.75315433e+00) ==> Suspected discontinuity encountered at r=1.62500173e+00 (|T^5| = 1.55789386e+00) ==> Suspected discontinuity encountered at r=1.63500173e+00 (|T^5| = 1.37107571e+00) ==> Suspected discontinuity encountered at r=1.64500173e+00 (|T^5| = 1.22324835e+00) ==> Suspected discontinuity encountered at r=1.65500173e+00 (|T^5| = 1.07260786e+00) ==> Suspected discontinuity encountered at r=1.13350017e+01 (|T^5| = 3.68905008e+00) ----------------------------------------------------------------------------------------------------- DIMER Am--Mo ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.34000368e+00 -1.31457655e+00 33 66 none Cutoff separation: 1.19024000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 6.47469033e-04 ** NO ** 2nd-Deriv -3.80635603e-04 ** NO ** 3rd-Deriv 2.55583224e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.67000,11.90240] at 1024 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmMo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmMo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmMo.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmMo.dat") ==> Suspected discontinuity encountered at r=1.69000184e+00 (|T^5| = 3.37770016e+00) ==> Suspected discontinuity encountered at r=1.70000184e+00 (|T^5| = 2.98614611e+00) ==> Suspected discontinuity encountered at r=1.71000184e+00 (|T^5| = 2.70345059e+00) ==> Suspected discontinuity encountered at r=1.72000184e+00 (|T^5| = 2.32907218e+00) ==> Suspected discontinuity encountered at r=1.73000184e+00 (|T^5| = 2.11769111e+00) ==> Suspected discontinuity encountered at r=1.74000184e+00 (|T^5| = 1.89487743e+00) ==> Suspected discontinuity encountered at r=1.75000184e+00 (|T^5| = 1.68148023e+00) ==> Suspected discontinuity encountered at r=1.76000184e+00 (|T^5| = 1.48957288e+00) ==> Suspected discontinuity encountered at r=1.77000184e+00 (|T^5| = 1.35370347e+00) ==> Suspected discontinuity encountered at r=1.78000184e+00 (|T^5| = 1.17894957e+00) ==> Suspected discontinuity encountered at r=1.79000184e+00 (|T^5| = 1.08626847e+00) ==> Suspected discontinuity encountered at r=1.18700018e+01 (|T^5| = 1.11535978e+01) ----------------------------------------------------------------------------------------------------- DIMER Am--Mt ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.09000332e+00 -1.13443686e+00 34 68 none Cutoff separation: 1.10114850e+01 -2.90722394e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.90722394e-12 yes 1st-Deriv 6.03957152e-04 ** NO ** 2nd-Deriv -3.83774736e-04 ** NO ** 3rd-Deriv 2.78627978e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.54500,11.01148] at 947 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmMt.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmMt.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmMt.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmMt.dat") ==> Suspected discontinuity encountered at r=1.56500166e+00 (|T^5| = 5.29599512e+00) ==> Suspected discontinuity encountered at r=1.57500166e+00 (|T^5| = 4.67030581e+00) ==> Suspected discontinuity encountered at r=1.58500166e+00 (|T^5| = 4.10477208e+00) ==> Suspected discontinuity encountered at r=1.59500166e+00 (|T^5| = 3.62381653e+00) ==> Suspected discontinuity encountered at r=1.60500166e+00 (|T^5| = 3.20084931e+00) ==> Suspected discontinuity encountered at r=1.61500166e+00 (|T^5| = 2.82731015e+00) ==> Suspected discontinuity encountered at r=1.62500166e+00 (|T^5| = 2.50021763e+00) ==> Suspected discontinuity encountered at r=1.63500166e+00 (|T^5| = 2.21138038e+00) ==> Suspected discontinuity encountered at r=1.64500166e+00 (|T^5| = 1.95758687e+00) ==> Suspected discontinuity encountered at r=1.65500166e+00 (|T^5| = 1.73662126e+00) ==> Suspected discontinuity encountered at r=1.66500166e+00 (|T^5| = 1.53518864e+00) ==> Suspected discontinuity encountered at r=1.67500166e+00 (|T^5| = 1.37212464e+00) ==> Suspected discontinuity encountered at r=1.68500166e+00 (|T^5| = 1.20594391e+00) ==> Suspected discontinuity encountered at r=1.69500166e+00 (|T^5| = 1.07310435e+00) ----------------------------------------------------------------------------------------------------- DIMER Am--N ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.51000473e+00 -1.94078103e+00 32 64 none Cutoff separation: 8.94460000e+00 -1.59970236e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.59970236e-12 yes 1st-Deriv 1.27201044e-03 ** NO ** 2nd-Deriv -9.95052276e-04 ** NO ** 3rd-Deriv 8.89363331e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.25500,8.94460] at 769 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmN.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmN.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmN.dat") ==> Suspected discontinuity encountered at r=1.27500237e+00 (|T^5| = 2.99402412e+00) ==> Suspected discontinuity encountered at r=1.28500237e+00 (|T^5| = 2.58216915e+00) ==> Suspected discontinuity encountered at r=1.29500237e+00 (|T^5| = 2.22955866e+00) ==> Suspected discontinuity encountered at r=1.30500237e+00 (|T^5| = 1.92722913e+00) ==> Suspected discontinuity encountered at r=1.31500237e+00 (|T^5| = 1.66778227e+00) ==> Suspected discontinuity encountered at r=1.32500237e+00 (|T^5| = 1.44478220e+00) ==> Suspected discontinuity encountered at r=1.33500237e+00 (|T^5| = 1.25300282e+00) ==> Suspected discontinuity encountered at r=1.34500237e+00 (|T^5| = 1.08778007e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmN.dat") ==> Suspected discontinuity encountered at r=1.27500237e+00 (|T^5| = 4.44461967e+01) ==> Suspected discontinuity encountered at r=1.28500237e+00 (|T^5| = 3.80709307e+01) ==> Suspected discontinuity encountered at r=1.29500237e+00 (|T^5| = 3.26212390e+01) ==> Suspected discontinuity encountered at r=1.30500237e+00 (|T^5| = 2.79627664e+01) ==> Suspected discontinuity encountered at r=1.31500237e+00 (|T^5| = 2.40322808e+01) ==> Suspected discontinuity encountered at r=1.32500237e+00 (|T^5| = 2.06535321e+01) ==> Suspected discontinuity encountered at r=1.33500237e+00 (|T^5| = 1.77942082e+01) ==> Suspected discontinuity encountered at r=1.34500237e+00 (|T^5| = 1.52991300e+01) ==> Suspected discontinuity encountered at r=1.35500237e+00 (|T^5| = 1.32426570e+01) ==> Suspected discontinuity encountered at r=1.36500237e+00 (|T^5| = 1.14025733e+01) ==> Suspected discontinuity encountered at r=1.37500237e+00 (|T^5| = 9.86815259e+00) ==> Suspected discontinuity encountered at r=1.38500237e+00 (|T^5| = 8.55226075e+00) ==> Suspected discontinuity encountered at r=1.39500237e+00 (|T^5| = 7.38925819e+00) ==> Suspected discontinuity encountered at r=1.40500237e+00 (|T^5| = 6.42125242e+00) ==> Suspected discontinuity encountered at r=1.41500237e+00 (|T^5| = 5.57212262e+00) ==> Suspected discontinuity encountered at r=1.42500237e+00 (|T^5| = 4.83941706e+00) ==> Suspected discontinuity encountered at r=1.43500237e+00 (|T^5| = 4.20983156e+00) ==> Suspected discontinuity encountered at r=1.44500237e+00 (|T^5| = 3.66647916e+00) ==> Suspected discontinuity encountered at r=1.45500237e+00 (|T^5| = 3.19563936e+00) ==> Suspected discontinuity encountered at r=1.46500237e+00 (|T^5| = 2.78576872e+00) ==> Suspected discontinuity encountered at r=1.47500237e+00 (|T^5| = 2.43347645e+00) ==> Suspected discontinuity encountered at r=1.48500237e+00 (|T^5| = 2.12565151e+00) ==> Suspected discontinuity encountered at r=1.49500237e+00 (|T^5| = 1.86176942e+00) ==> Suspected discontinuity encountered at r=1.50500237e+00 (|T^5| = 1.62547406e+00) ==> Suspected discontinuity encountered at r=1.51500237e+00 (|T^5| = 1.42945551e+00) ==> Suspected discontinuity encountered at r=1.52500237e+00 (|T^5| = 1.24829660e+00) ==> Suspected discontinuity encountered at r=1.53500237e+00 (|T^5| = 1.10157572e+00) ----------------------------------------------------------------------------------------------------- DIMER Am--Na ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.46000049e+00 -5.33394386e-01 33 66 none Cutoff separation: 1.23300000e+01 -1.13368722e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.13368722e-12 yes 1st-Deriv 2.53604658e-04 ** NO ** 2nd-Deriv -1.43916402e-04 ** NO ** 3rd-Deriv 9.33128493e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.73000,12.33000] at 1060 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmNa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmNa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmNa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmNa.dat") ==> Suspected discontinuity encountered at r=1.75000025e+00 (|T^5| = 1.02615055e+00) ----------------------------------------------------------------------------------------------------- DIMER Am--Nb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.44000382e+00 -1.42768621e+00 33 66 none Cutoff separation: 1.22587500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 6.82741285e-04 ** NO ** 2nd-Deriv -3.89711530e-04 ** NO ** 3rd-Deriv 2.54051966e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.72000,12.25875] at 1054 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmNb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmNb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmNb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmNb.dat") ==> Suspected discontinuity encountered at r=1.74000191e+00 (|T^5| = 2.92114151e+00) ==> Suspected discontinuity encountered at r=1.75000191e+00 (|T^5| = 2.60237448e+00) ==> Suspected discontinuity encountered at r=1.76000191e+00 (|T^5| = 2.30541914e+00) ==> Suspected discontinuity encountered at r=1.77000191e+00 (|T^5| = 2.08258425e+00) ==> Suspected discontinuity encountered at r=1.78000191e+00 (|T^5| = 1.86064208e+00) ==> Suspected discontinuity encountered at r=1.79000191e+00 (|T^5| = 1.64129126e+00) ==> Suspected discontinuity encountered at r=1.80000191e+00 (|T^5| = 1.48538212e+00) ==> Suspected discontinuity encountered at r=1.81000191e+00 (|T^5| = 1.33455520e+00) ==> Suspected discontinuity encountered at r=1.82000191e+00 (|T^5| = 1.18104202e+00) ==> Suspected discontinuity encountered at r=1.83000191e+00 (|T^5| = 1.07167184e+00) ----------------------------------------------------------------------------------------------------- DIMER Am--Nd ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.81000099e+00 -5.62590183e-01 35 70 none Cutoff separation: 1.35773000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.42908152e-04 ** NO ** 2nd-Deriv -1.25183621e-04 ** NO ** 3rd-Deriv 7.36952664e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.90500,13.57730] at 1168 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmNd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmNd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmNd.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmNd.dat") ==> Suspected discontinuity encountered at r=1.35450005e+01 (|T^5| = 3.48805697e+00) ----------------------------------------------------------------------------------------------------- DIMER Am--Ne ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.38000118e+00 -3.75287136e-02 33 66 none Cutoff separation: 8.48133499e+00 -1.52078057e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.52078057e-13 yes 1st-Deriv 2.59400346e-05 ** NO ** 2nd-Deriv -2.14004290e-05 ** NO ** 3rd-Deriv 2.01721650e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.19000,8.48133] at 730 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmNe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmNe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmNe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmNe.dat") ==> Suspected discontinuity encountered at r=1.21000059e+00 (|T^5| = 1.28971551e+00) ==> Suspected discontinuity encountered at r=1.22000059e+00 (|T^5| = 1.09325389e+00) ----------------------------------------------------------------------------------------------------- DIMER Am--Nh ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.16000006e+00 -4.47849141e-01 33 66 none Cutoff separation: 1.12609400e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.33144470e-04 ** NO ** 2nd-Deriv -1.44867335e-04 ** NO ** 3rd-Deriv 1.02836761e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.58000,11.26094] at 969 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmNh.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmNh.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmNh.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmNh.dat") ==> Suspected discontinuity encountered at r=1.60000003e+00 (|T^5| = 1.75799653e+00) ==> Suspected discontinuity encountered at r=1.61000003e+00 (|T^5| = 1.55451462e+00) ==> Suspected discontinuity encountered at r=1.62000003e+00 (|T^5| = 1.37140935e+00) ==> Suspected discontinuity encountered at r=1.63000003e+00 (|T^5| = 1.21567108e+00) ==> Suspected discontinuity encountered at r=1.64000003e+00 (|T^5| = 1.07390775e+00) ==> Suspected discontinuity encountered at r=1.12300000e+01 (|T^5| = 1.66793515e+00) ----------------------------------------------------------------------------------------------------- DIMER Am--Ni ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.04000325e+00 -8.95311634e-01 34 68 none Cutoff separation: 1.08333100e+01 -4.15000619e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -4.15000619e-12 yes 1st-Deriv 4.84488733e-04 ** NO ** 2nd-Deriv -3.12923844e-04 ** NO ** 3rd-Deriv 2.30925403e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.52000,10.83331] at 932 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmNi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmNi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmNi.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmNi.dat") ==> Suspected discontinuity encountered at r=1.54000163e+00 (|T^5| = 4.72932804e+00) ==> Suspected discontinuity encountered at r=1.55000163e+00 (|T^5| = 4.15970730e+00) ==> Suspected discontinuity encountered at r=1.56000163e+00 (|T^5| = 3.66650344e+00) ==> Suspected discontinuity encountered at r=1.57000163e+00 (|T^5| = 3.22032100e+00) ==> Suspected discontinuity encountered at r=1.58000163e+00 (|T^5| = 2.83879401e+00) ==> Suspected discontinuity encountered at r=1.59000163e+00 (|T^5| = 2.51044440e+00) ==> Suspected discontinuity encountered at r=1.60000163e+00 (|T^5| = 2.20310807e+00) ==> Suspected discontinuity encountered at r=1.61000163e+00 (|T^5| = 1.95356116e+00) ==> Suspected discontinuity encountered at r=1.62000163e+00 (|T^5| = 1.72693919e+00) ==> Suspected discontinuity encountered at r=1.63000163e+00 (|T^5| = 1.51938647e+00) ==> Suspected discontinuity encountered at r=1.64000163e+00 (|T^5| = 1.35920673e+00) ==> Suspected discontinuity encountered at r=1.65000163e+00 (|T^5| = 1.18743557e+00) ==> Suspected discontinuity encountered at r=1.66000163e+00 (|T^5| = 1.06450381e+00) ==> Suspected discontinuity encountered at r=1.08000016e+01 (|T^5| = 4.14776014e+00) ----------------------------------------------------------------------------------------------------- DIMER Am--No ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.56000063e+00 -2.12886555e-01 33 66 none Cutoff separation: 1.26864000e+01 -2.44939756e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.44939756e-13 yes 1st-Deriv 9.83723935e-05 ** NO ** 2nd-Deriv -5.42564015e-05 ** NO ** 3rd-Deriv 3.41906082e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.78000,12.68640] at 1091 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmNo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmNo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmNo.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmNo.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Am--Np ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.70000533e+00 -1.06138610e+00 34 68 none Cutoff separation: 1.31853000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 4.71900803e-04 ** NO ** 2nd-Deriv -2.50427648e-04 ** NO ** 3rd-Deriv 1.51821419e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.85000,13.18530] at 1134 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmNp.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmNp.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmNp.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmNp.dat") ==> Suspected discontinuity encountered at r=1.87000266e+00 (|T^5| = 1.22860795e+00) ==> Suspected discontinuity encountered at r=1.88000266e+00 (|T^5| = 1.12182642e+00) ----------------------------------------------------------------------------------------------------- DIMER Am--O ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.46000466e+00 -1.40701604e+00 32 64 none Cutoff separation: 8.76642500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 9.40914868e-04 ** NO ** 2nd-Deriv -7.51011415e-04 ** NO ** 3rd-Deriv 6.84838800e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.23000,8.76643] at 754 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmO.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmO.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmO.dat") ==> Suspected discontinuity encountered at r=1.25000233e+00 (|T^5| = 2.48056646e+00) ==> Suspected discontinuity encountered at r=1.26000233e+00 (|T^5| = 2.13313251e+00) ==> Suspected discontinuity encountered at r=1.27000233e+00 (|T^5| = 1.83645246e+00) ==> Suspected discontinuity encountered at r=1.28000233e+00 (|T^5| = 1.58296431e+00) ==> Suspected discontinuity encountered at r=1.29000233e+00 (|T^5| = 1.36598874e+00) ==> Suspected discontinuity encountered at r=1.30000233e+00 (|T^5| = 1.18009893e+00) ==> Suspected discontinuity encountered at r=1.31000233e+00 (|T^5| = 1.02065936e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmO.dat") ==> Suspected discontinuity encountered at r=1.25000233e+00 (|T^5| = 3.75997196e+01) ==> Suspected discontinuity encountered at r=1.26000233e+00 (|T^5| = 3.20505775e+01) ==> Suspected discontinuity encountered at r=1.27000233e+00 (|T^5| = 2.73918388e+01) ==> Suspected discontinuity encountered at r=1.28000233e+00 (|T^5| = 2.34396646e+01) ==> Suspected discontinuity encountered at r=1.29000233e+00 (|T^5| = 2.00429696e+01) ==> Suspected discontinuity encountered at r=1.30000233e+00 (|T^5| = 1.72030977e+01) ==> Suspected discontinuity encountered at r=1.31000233e+00 (|T^5| = 1.47608638e+01) ==> Suspected discontinuity encountered at r=1.32000233e+00 (|T^5| = 1.26777801e+01) ==> Suspected discontinuity encountered at r=1.33000233e+00 (|T^5| = 1.09201167e+01) ==> Suspected discontinuity encountered at r=1.34000233e+00 (|T^5| = 9.38861026e+00) ==> Suspected discontinuity encountered at r=1.35000233e+00 (|T^5| = 8.10703241e+00) ==> Suspected discontinuity encountered at r=1.36000233e+00 (|T^5| = 6.99583562e+00) ==> Suspected discontinuity encountered at r=1.37000233e+00 (|T^5| = 6.03376261e+00) ==> Suspected discontinuity encountered at r=1.38000233e+00 (|T^5| = 5.23944776e+00) ==> Suspected discontinuity encountered at r=1.39000233e+00 (|T^5| = 4.51601256e+00) ==> Suspected discontinuity encountered at r=1.40000233e+00 (|T^5| = 3.92872135e+00) ==> Suspected discontinuity encountered at r=1.41000233e+00 (|T^5| = 3.40093405e+00) ==> Suspected discontinuity encountered at r=1.42000233e+00 (|T^5| = 2.95888314e+00) ==> Suspected discontinuity encountered at r=1.43000233e+00 (|T^5| = 2.56840440e+00) ==> Suspected discontinuity encountered at r=1.44000233e+00 (|T^5| = 2.23670908e+00) ==> Suspected discontinuity encountered at r=1.45000233e+00 (|T^5| = 1.95003273e+00) ==> Suspected discontinuity encountered at r=1.46000233e+00 (|T^5| = 1.69587319e+00) ==> Suspected discontinuity encountered at r=1.47000233e+00 (|T^5| = 1.48470212e+00) ==> Suspected discontinuity encountered at r=1.48000233e+00 (|T^5| = 1.29391347e+00) ==> Suspected discontinuity encountered at r=1.49000233e+00 (|T^5| = 1.13248965e+00) ----------------------------------------------------------------------------------------------------- DIMER Am--Og ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.37000148e+00 -8.64415359e-02 33 66 none Cutoff separation: 1.20093000e+01 -1.63604156e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.63604156e-13 yes 1st-Deriv 4.21961208e-05 ** NO ** 2nd-Deriv -2.45850434e-05 ** NO ** 3rd-Deriv 1.63661878e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.68500,12.00930] at 1033 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmOg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmOg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmOg.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmOg.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Am--Os ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.24000354e+00 -1.28299089e+00 33 66 none Cutoff separation: 1.15460500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 6.51412027e-04 ** NO ** 2nd-Deriv -3.94766263e-04 ** NO ** 3rd-Deriv 2.73301184e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.62000,11.54605] at 993 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmOs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmOs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmOs.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmOs.dat") ==> Suspected discontinuity encountered at r=1.64000177e+00 (|T^5| = 4.14500378e+00) ==> Suspected discontinuity encountered at r=1.65000177e+00 (|T^5| = 3.69476671e+00) ==> Suspected discontinuity encountered at r=1.66000177e+00 (|T^5| = 3.25562031e+00) ==> Suspected discontinuity encountered at r=1.67000177e+00 (|T^5| = 2.89776767e+00) ==> Suspected discontinuity encountered at r=1.68000177e+00 (|T^5| = 2.56922724e+00) ==> Suspected discontinuity encountered at r=1.69000177e+00 (|T^5| = 2.28594151e+00) ==> Suspected discontinuity encountered at r=1.70000177e+00 (|T^5| = 2.02019743e+00) ==> Suspected discontinuity encountered at r=1.71000177e+00 (|T^5| = 1.84530437e+00) ==> Suspected discontinuity encountered at r=1.72000177e+00 (|T^5| = 1.55506603e+00) ==> Suspected discontinuity encountered at r=1.73000177e+00 (|T^5| = 1.45750156e+00) ==> Suspected discontinuity encountered at r=1.74000177e+00 (|T^5| = 1.27079462e+00) ==> Suspected discontinuity encountered at r=1.75000177e+00 (|T^5| = 1.14351385e+00) ==> Suspected discontinuity encountered at r=1.76000177e+00 (|T^5| = 1.01094608e+00) ----------------------------------------------------------------------------------------------------- DIMER Am--P ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.87000077e+00 -1.39378383e+00 34 68 none Cutoff separation: 1.02274950e+01 -2.44851513e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -2.44851513e-12 yes 1st-Deriv 7.98906439e-04 ** NO ** 2nd-Deriv -5.46566225e-04 ** NO ** 3rd-Deriv 4.27235917e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.43500,10.22749] at 880 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmP.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmP.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmP.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmP.dat") ==> Suspected discontinuity encountered at r=1.45500038e+00 (|T^5| = 1.14749784e+01) ==> Suspected discontinuity encountered at r=1.46500038e+00 (|T^5| = 9.99842570e+00) ==> Suspected discontinuity encountered at r=1.47500038e+00 (|T^5| = 8.73357405e+00) ==> Suspected discontinuity encountered at r=1.48500038e+00 (|T^5| = 7.63925266e+00) ==> Suspected discontinuity encountered at r=1.49500038e+00 (|T^5| = 6.66722233e+00) ==> Suspected discontinuity encountered at r=1.50500038e+00 (|T^5| = 5.85441418e+00) ==> Suspected discontinuity encountered at r=1.51500038e+00 (|T^5| = 5.12018668e+00) ==> Suspected discontinuity encountered at r=1.52500038e+00 (|T^5| = 4.48837726e+00) ==> Suspected discontinuity encountered at r=1.53500038e+00 (|T^5| = 3.94463281e+00) ==> Suspected discontinuity encountered at r=1.54500038e+00 (|T^5| = 3.46988179e+00) ==> Suspected discontinuity encountered at r=1.55500038e+00 (|T^5| = 3.03187221e+00) ==> Suspected discontinuity encountered at r=1.56500038e+00 (|T^5| = 2.69724867e+00) ==> Suspected discontinuity encountered at r=1.57500038e+00 (|T^5| = 2.34704270e+00) ==> Suspected discontinuity encountered at r=1.58500038e+00 (|T^5| = 2.08840584e+00) ==> Suspected discontinuity encountered at r=1.59500038e+00 (|T^5| = 1.82997714e+00) ==> Suspected discontinuity encountered at r=1.60500038e+00 (|T^5| = 1.62319348e+00) ==> Suspected discontinuity encountered at r=1.61500038e+00 (|T^5| = 1.42871247e+00) ==> Suspected discontinuity encountered at r=1.62500038e+00 (|T^5| = 1.26652334e+00) ==> Suspected discontinuity encountered at r=1.63500038e+00 (|T^5| = 1.12065796e+00) ==> Suspected discontinuity encountered at r=1.01950004e+01 (|T^5| = 1.55484956e+01) ----------------------------------------------------------------------------------------------------- DIMER Am--Pa ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.79999986e+00 -6.72036034e-01 35 70 none Cutoff separation: 1.35416500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.90928460e-04 ** NO ** 2nd-Deriv -1.50326917e-04 ** NO ** 3rd-Deriv 8.87209586e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.90000,13.54165] at 1165 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmPa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmPa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmPa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmPa.dat") ==> Suspected discontinuity encountered at r=1.35099999e+01 (|T^5| = 3.00381445e+00) ----------------------------------------------------------------------------------------------------- DIMER Am--Pb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.26000021e+00 -5.75948158e-01 33 66 none Cutoff separation: 1.16173000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.90633755e-04 ** NO ** 2nd-Deriv -1.75048594e-04 ** NO ** 3rd-Deriv 1.20444242e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.63000,11.61730] at 999 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmPb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmPb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmPb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmPb.dat") ==> Suspected discontinuity encountered at r=1.65000010e+00 (|T^5| = 1.78232544e+00) ==> Suspected discontinuity encountered at r=1.66000010e+00 (|T^5| = 1.57295936e+00) ==> Suspected discontinuity encountered at r=1.67000010e+00 (|T^5| = 1.40431416e+00) ==> Suspected discontinuity encountered at r=1.68000010e+00 (|T^5| = 1.23938475e+00) ==> Suspected discontinuity encountered at r=1.69000010e+00 (|T^5| = 1.10331714e+00) ----------------------------------------------------------------------------------------------------- DIMER Am--Pd ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.19000347e+00 -7.27618643e-01 33 66 none Cutoff separation: 1.13678450e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.75229513e-04 ** NO ** 2nd-Deriv -2.30963652e-04 ** NO ** 3rd-Deriv 1.62378987e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.59500,11.36785] at 978 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmPd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmPd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmPd.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmPd.dat") ==> Suspected discontinuity encountered at r=1.61500173e+00 (|T^5| = 2.65251131e+00) ==> Suspected discontinuity encountered at r=1.62500173e+00 (|T^5| = 2.35207571e+00) ==> Suspected discontinuity encountered at r=1.63500173e+00 (|T^5| = 2.07500105e+00) ==> Suspected discontinuity encountered at r=1.64500173e+00 (|T^5| = 1.84810616e+00) ==> Suspected discontinuity encountered at r=1.65500173e+00 (|T^5| = 1.62159984e+00) ==> Suspected discontinuity encountered at r=1.66500173e+00 (|T^5| = 1.45655363e+00) ==> Suspected discontinuity encountered at r=1.67500173e+00 (|T^5| = 1.27702247e+00) ==> Suspected discontinuity encountered at r=1.68500173e+00 (|T^5| = 1.14277800e+00) ==> Suspected discontinuity encountered at r=1.69500173e+00 (|T^5| = 1.00472285e+00) ==> Suspected discontinuity encountered at r=1.13350017e+01 (|T^5| = 5.57690748e+00) ----------------------------------------------------------------------------------------------------- DIMER Am--Pm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.79000432e+00 -1.11879917e+00 35 71 none Cutoff separation: 1.35060000e+01 -4.26914363e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -4.26914363e-13 yes 1st-Deriv 4.85619945e-04 ** NO ** 2nd-Deriv -2.51585678e-04 ** NO ** 3rd-Deriv 1.48920129e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.89500,13.50600] at 1162 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmPm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmPm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmPm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmPm.dat") ==> Suspected discontinuity encountered at r=1.91500216e+00 (|T^5| = 1.08537422e+00) ==> Suspected discontinuity encountered at r=1.34750022e+01 (|T^5| = 3.03619565e+00) ----------------------------------------------------------------------------------------------------- DIMER Am--Po ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.20000460e+00 -8.56471509e-01 34 68 none Cutoff separation: 1.14034850e+01 -9.25335329e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -9.25335329e-13 yes 1st-Deriv 4.40298018e-04 ** NO ** 2nd-Deriv -2.70162633e-04 ** NO ** 3rd-Deriv 1.89400849e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.60000,11.40348] at 981 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmPo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmPo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmPo.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmPo.dat") ==> Suspected discontinuity encountered at r=1.62000230e+00 (|T^5| = 3.04914890e+00) ==> Suspected discontinuity encountered at r=1.63000230e+00 (|T^5| = 2.70785940e+00) ==> Suspected discontinuity encountered at r=1.64000230e+00 (|T^5| = 2.38298501e+00) ==> Suspected discontinuity encountered at r=1.65000230e+00 (|T^5| = 2.12579607e+00) ==> Suspected discontinuity encountered at r=1.66000230e+00 (|T^5| = 1.86800922e+00) ==> Suspected discontinuity encountered at r=1.67000230e+00 (|T^5| = 1.67370169e+00) ==> Suspected discontinuity encountered at r=1.68000230e+00 (|T^5| = 1.47527361e+00) ==> Suspected discontinuity encountered at r=1.69000230e+00 (|T^5| = 1.30732602e+00) ==> Suspected discontinuity encountered at r=1.70000230e+00 (|T^5| = 1.17182831e+00) ==> Suspected discontinuity encountered at r=1.71000230e+00 (|T^5| = 1.05667310e+00) ==> Suspected discontinuity encountered at r=1.13700023e+01 (|T^5| = 3.01492048e+00) ----------------------------------------------------------------------------------------------------- DIMER Am--Pr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.83000326e+00 -7.08388173e-01 35 70 none Cutoff separation: 1.36485500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.04266220e-04 ** NO ** 2nd-Deriv -1.55990009e-04 ** NO ** 3rd-Deriv 9.13328932e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.91500,13.64855] at 1174 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmPr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmPr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmPr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmPr.dat") ==> Suspected discontinuity encountered at r=1.36150016e+01 (|T^5| = 2.35152543e+00) ----------------------------------------------------------------------------------------------------- DIMER Am--Pt ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.16000006e+00 -1.10118829e+00 33 66 none Cutoff separation: 1.12609400e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 5.73264382e-04 ** NO ** 2nd-Deriv -3.56205244e-04 ** NO ** 3rd-Deriv 2.52858891e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.58000,11.26094] at 969 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmPt.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmPt.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmPt.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmPt.dat") ==> Suspected discontinuity encountered at r=1.60000003e+00 (|T^5| = 4.32088393e+00) ==> Suspected discontinuity encountered at r=1.61000003e+00 (|T^5| = 3.82197283e+00) ==> Suspected discontinuity encountered at r=1.62000003e+00 (|T^5| = 3.37335252e+00) ==> Suspected discontinuity encountered at r=1.63000003e+00 (|T^5| = 2.98940271e+00) ==> Suspected discontinuity encountered at r=1.64000003e+00 (|T^5| = 2.63837563e+00) ==> Suspected discontinuity encountered at r=1.65000003e+00 (|T^5| = 2.34419544e+00) ==> Suspected discontinuity encountered at r=1.66000003e+00 (|T^5| = 2.07640386e+00) ==> Suspected discontinuity encountered at r=1.67000003e+00 (|T^5| = 1.84173047e+00) ==> Suspected discontinuity encountered at r=1.68000003e+00 (|T^5| = 1.62900711e+00) ==> Suspected discontinuity encountered at r=1.69000003e+00 (|T^5| = 1.45429409e+00) ==> Suspected discontinuity encountered at r=1.70000003e+00 (|T^5| = 1.28868966e+00) ==> Suspected discontinuity encountered at r=1.71000003e+00 (|T^5| = 1.16765357e+00) ==> Suspected discontinuity encountered at r=1.12300000e+01 (|T^5| = 4.10118161e+00) ----------------------------------------------------------------------------------------------------- DIMER Am--Pu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.67000191e+00 -4.25579597e-01 34 68 none Cutoff separation: 1.30783500e+01 -9.06694424e-14 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -9.06694424e-14 yes 1st-Deriv 1.90766105e-04 ** NO ** 2nd-Deriv -1.02062077e-04 ** NO ** 3rd-Deriv 6.23886623e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.83500,13.07835] at 1125 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmPu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmPu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmPu.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmPu.dat") ==> Suspected discontinuity encountered at r=1.30450010e+01 (|T^5| = 1.82225624e+00) ----------------------------------------------------------------------------------------------------- DIMER Am--Ra ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.01000128e+00 -8.12620738e-01 34 68 none Cutoff separation: 1.42900000e+01 -1.78830084e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.78830084e-12 yes 1st-Deriv 3.33367091e-04 ** NO ** 2nd-Deriv -1.63232504e-04 ** NO ** 3rd-Deriv 9.13205771e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [2.00500,14.29000] at 1229 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmRa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmRa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmRa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmRa.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Am--Rb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.00000014e+00 -4.25241551e-01 34 68 none Cutoff separation: 1.42543500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.74886837e-04 ** NO ** 2nd-Deriv -8.58476056e-05 ** NO ** 3rd-Deriv 4.81384638e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [2.00000,14.25435] at 1226 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmRb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmRb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmRb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmRb.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Am--Re ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.31000028e+00 -1.30923690e+00 33 66 none Cutoff separation: 1.17955000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 6.50676620e-04 ** NO ** 2nd-Deriv -3.85985017e-04 ** NO ** 3rd-Deriv 2.61537014e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.65500,11.79550] at 1015 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmRe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmRe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmRe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmRe.dat") ==> Suspected discontinuity encountered at r=1.67500014e+00 (|T^5| = 3.59005418e+00) ==> Suspected discontinuity encountered at r=1.68500014e+00 (|T^5| = 3.21530302e+00) ==> Suspected discontinuity encountered at r=1.69500014e+00 (|T^5| = 2.80466452e+00) ==> Suspected discontinuity encountered at r=1.70500014e+00 (|T^5| = 2.58167468e+00) ==> Suspected discontinuity encountered at r=1.71500014e+00 (|T^5| = 2.21197755e+00) ==> Suspected discontinuity encountered at r=1.72500014e+00 (|T^5| = 1.98920448e+00) ==> Suspected discontinuity encountered at r=1.73500014e+00 (|T^5| = 1.80245538e+00) ==> Suspected discontinuity encountered at r=1.74500014e+00 (|T^5| = 1.57886336e+00) ==> Suspected discontinuity encountered at r=1.75500014e+00 (|T^5| = 1.43180272e+00) ==> Suspected discontinuity encountered at r=1.76500014e+00 (|T^5| = 1.25171904e+00) ==> Suspected discontinuity encountered at r=1.77500014e+00 (|T^5| = 1.14195396e+00) ==> Suspected discontinuity encountered at r=1.78500014e+00 (|T^5| = 1.00597991e+00) ==> Suspected discontinuity encountered at r=1.17650001e+01 (|T^5| = 2.34603796e+00) ----------------------------------------------------------------------------------------------------- DIMER Am--Rf ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.37000148e+00 -1.08077754e+00 33 66 none Cutoff separation: 1.20093000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 5.27577470e-04 ** NO ** 2nd-Deriv -3.07392658e-04 ** NO ** 3rd-Deriv 2.04565355e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.68500,12.00930] at 1033 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmRf.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmRf.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmRf.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmRf.dat") ==> Suspected discontinuity encountered at r=1.70500074e+00 (|T^5| = 2.63044349e+00) ==> Suspected discontinuity encountered at r=1.71500074e+00 (|T^5| = 2.26403369e+00) ==> Suspected discontinuity encountered at r=1.72500074e+00 (|T^5| = 2.05183390e+00) ==> Suspected discontinuity encountered at r=1.73500074e+00 (|T^5| = 1.83385096e+00) ==> Suspected discontinuity encountered at r=1.74500074e+00 (|T^5| = 1.62195422e+00) ==> Suspected discontinuity encountered at r=1.75500074e+00 (|T^5| = 1.46216927e+00) ==> Suspected discontinuity encountered at r=1.76500074e+00 (|T^5| = 1.28412529e+00) ==> Suspected discontinuity encountered at r=1.77500074e+00 (|T^5| = 1.17290101e+00) ==> Suspected discontinuity encountered at r=1.78500074e+00 (|T^5| = 1.02683302e+00) ----------------------------------------------------------------------------------------------------- DIMER Am--Rg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.00999984e+00 -8.95203800e-01 34 68 none Cutoff separation: 1.07264000e+01 -5.07393173e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -5.07393173e-13 yes 1st-Deriv 4.89256037e-04 ** NO ** 2nd-Deriv -3.19152574e-04 ** NO ** 3rd-Deriv 2.37869416e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.50500,10.72640] at 923 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmRg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmRg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmRg.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmRg.dat") ==> Suspected discontinuity encountered at r=1.52499992e+00 (|T^5| = 5.12636230e+00) ==> Suspected discontinuity encountered at r=1.53499992e+00 (|T^5| = 4.47804294e+00) ==> Suspected discontinuity encountered at r=1.54499992e+00 (|T^5| = 3.93738167e+00) ==> Suspected discontinuity encountered at r=1.55499992e+00 (|T^5| = 3.47811132e+00) ==> Suspected discontinuity encountered at r=1.56499992e+00 (|T^5| = 3.03425456e+00) ==> Suspected discontinuity encountered at r=1.57499992e+00 (|T^5| = 2.69806631e+00) ==> Suspected discontinuity encountered at r=1.58499992e+00 (|T^5| = 2.35591292e+00) ==> Suspected discontinuity encountered at r=1.59499992e+00 (|T^5| = 2.09776062e+00) ==> Suspected discontinuity encountered at r=1.60499992e+00 (|T^5| = 1.83725373e+00) ==> Suspected discontinuity encountered at r=1.61499992e+00 (|T^5| = 1.62812472e+00) ==> Suspected discontinuity encountered at r=1.62499992e+00 (|T^5| = 1.44372246e+00) ==> Suspected discontinuity encountered at r=1.63499992e+00 (|T^5| = 1.26994075e+00) ==> Suspected discontinuity encountered at r=1.64499992e+00 (|T^5| = 1.12836708e+00) ==> Suspected discontinuity encountered at r=1.65499992e+00 (|T^5| = 1.00034795e+00) ==> Suspected discontinuity encountered at r=1.06949999e+01 (|T^5| = 5.50890163e+00) ----------------------------------------------------------------------------------------------------- DIMER Am--Rh ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.22000127e+00 -9.63876537e-01 34 68 none Cutoff separation: 1.14747500e+01 -2.43247241e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.43247241e-12 yes 1st-Deriv 4.92434415e-04 ** NO ** 2nd-Deriv -3.00276476e-04 ** NO ** 3rd-Deriv 2.09205125e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.61000,11.47475] at 987 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmRh.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmRh.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmRh.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmRh.dat") ==> Suspected discontinuity encountered at r=1.63000063e+00 (|T^5| = 3.29693680e+00) ==> Suspected discontinuity encountered at r=1.64000063e+00 (|T^5| = 2.88370022e+00) ==> Suspected discontinuity encountered at r=1.65000063e+00 (|T^5| = 2.57662873e+00) ==> Suspected discontinuity encountered at r=1.66000063e+00 (|T^5| = 2.27295497e+00) ==> Suspected discontinuity encountered at r=1.67000063e+00 (|T^5| = 2.02281826e+00) ==> Suspected discontinuity encountered at r=1.68000063e+00 (|T^5| = 1.79193003e+00) ==> Suspected discontinuity encountered at r=1.69000063e+00 (|T^5| = 1.58478524e+00) ==> Suspected discontinuity encountered at r=1.70000063e+00 (|T^5| = 1.42412949e+00) ==> Suspected discontinuity encountered at r=1.71000063e+00 (|T^5| = 1.27507891e+00) ==> Suspected discontinuity encountered at r=1.72000063e+00 (|T^5| = 1.09064288e+00) ==> Suspected discontinuity encountered at r=1.73000063e+00 (|T^5| = 1.01234204e+00) ----------------------------------------------------------------------------------------------------- DIMER Am--Rn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.30000474e+00 -9.11173317e-02 33 66 none Cutoff separation: 1.17598500e+01 -1.64403430e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.64403430e-13 yes 1st-Deriv 4.54223151e-05 ** NO ** 2nd-Deriv -2.70261155e-05 ** NO ** 3rd-Deriv 1.83728309e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.65000,11.75985] at 1011 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmRn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmRn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmRn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmRn.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Am--Ru ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.26000020e+00 -8.70378902e-01 33 66 none Cutoff separation: 1.16173000e+01 -8.48828061e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -8.48828061e-13 yes 1st-Deriv 4.39208810e-04 ** NO ** 2nd-Deriv -2.64534296e-04 ** NO ** 3rd-Deriv 1.82041758e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.63000,11.61730] at 999 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmRu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmRu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmRu.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmRu.dat") ==> Suspected discontinuity encountered at r=1.65000010e+00 (|T^5| = 2.70018961e+00) ==> Suspected discontinuity encountered at r=1.66000010e+00 (|T^5| = 2.37693892e+00) ==> Suspected discontinuity encountered at r=1.67000010e+00 (|T^5| = 2.11628863e+00) ==> Suspected discontinuity encountered at r=1.68000010e+00 (|T^5| = 1.87881655e+00) ==> Suspected discontinuity encountered at r=1.69000010e+00 (|T^5| = 1.66395564e+00) ==> Suspected discontinuity encountered at r=1.70000010e+00 (|T^5| = 1.48219866e+00) ==> Suspected discontinuity encountered at r=1.71000010e+00 (|T^5| = 1.34141471e+00) ==> Suspected discontinuity encountered at r=1.72000010e+00 (|T^5| = 1.14431562e+00) ==> Suspected discontinuity encountered at r=1.73000010e+00 (|T^5| = 1.05505727e+00) ----------------------------------------------------------------------------------------------------- DIMER Am--S ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.85000410e+00 -1.29895553e+00 34 68 none Cutoff separation: 1.01562250e+01 -3.79568339e-14 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -3.79568339e-14 yes 1st-Deriv 7.49780871e-04 ** NO ** 2nd-Deriv -5.16556924e-04 ** NO ** 3rd-Deriv 4.06611915e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.42500,10.15622] at 874 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmS.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmS.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmS.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmS.dat") ==> Suspected discontinuity encountered at r=1.44500205e+00 (|T^5| = 1.12519184e+01) ==> Suspected discontinuity encountered at r=1.45500205e+00 (|T^5| = 9.84945458e+00) ==> Suspected discontinuity encountered at r=1.46500205e+00 (|T^5| = 8.55951421e+00) ==> Suspected discontinuity encountered at r=1.47500205e+00 (|T^5| = 7.48963391e+00) ==> Suspected discontinuity encountered at r=1.48500205e+00 (|T^5| = 6.53475422e+00) ==> Suspected discontinuity encountered at r=1.49500205e+00 (|T^5| = 5.73254176e+00) ==> Suspected discontinuity encountered at r=1.50500205e+00 (|T^5| = 4.99480550e+00) ==> Suspected discontinuity encountered at r=1.51500205e+00 (|T^5| = 4.40454386e+00) ==> Suspected discontinuity encountered at r=1.52500205e+00 (|T^5| = 3.83476699e+00) ==> Suspected discontinuity encountered at r=1.53500205e+00 (|T^5| = 3.39082235e+00) ==> Suspected discontinuity encountered at r=1.54500205e+00 (|T^5| = 2.95888776e+00) ==> Suspected discontinuity encountered at r=1.55500205e+00 (|T^5| = 2.61967300e+00) ==> Suspected discontinuity encountered at r=1.56500205e+00 (|T^5| = 2.28580233e+00) ==> Suspected discontinuity encountered at r=1.57500205e+00 (|T^5| = 2.03244019e+00) ==> Suspected discontinuity encountered at r=1.58500205e+00 (|T^5| = 1.77632677e+00) ==> Suspected discontinuity encountered at r=1.59500205e+00 (|T^5| = 1.57387182e+00) ==> Suspected discontinuity encountered at r=1.60500205e+00 (|T^5| = 1.38985582e+00) ==> Suspected discontinuity encountered at r=1.61500205e+00 (|T^5| = 1.22571513e+00) ==> Suspected discontinuity encountered at r=1.62500205e+00 (|T^5| = 1.08137746e+00) ==> Suspected discontinuity encountered at r=1.01250021e+01 (|T^5| = 7.83776671e+00) ----------------------------------------------------------------------------------------------------- DIMER Am--Sb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.19000347e+00 -1.09206422e+00 33 66 none Cutoff separation: 1.13678450e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 5.63172381e-04 ** NO ** 2nd-Deriv -3.46647439e-04 ** NO ** 3rd-Deriv 2.43710469e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.59500,11.36785] at 978 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmSb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmSb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmSb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmSb.dat") ==> Suspected discontinuity encountered at r=1.61500173e+00 (|T^5| = 3.98416948e+00) ==> Suspected discontinuity encountered at r=1.62500173e+00 (|T^5| = 3.52926022e+00) ==> Suspected discontinuity encountered at r=1.63500173e+00 (|T^5| = 3.11463355e+00) ==> Suspected discontinuity encountered at r=1.64500173e+00 (|T^5| = 2.77328623e+00) ==> Suspected discontinuity encountered at r=1.65500173e+00 (|T^5| = 2.43429351e+00) ==> Suspected discontinuity encountered at r=1.66500173e+00 (|T^5| = 2.18569029e+00) ==> Suspected discontinuity encountered at r=1.67500173e+00 (|T^5| = 1.91727190e+00) ==> Suspected discontinuity encountered at r=1.68500173e+00 (|T^5| = 1.71422251e+00) ==> Suspected discontinuity encountered at r=1.69500173e+00 (|T^5| = 1.50876273e+00) ==> Suspected discontinuity encountered at r=1.70500173e+00 (|T^5| = 1.38182712e+00) ==> Suspected discontinuity encountered at r=1.71500173e+00 (|T^5| = 1.18134517e+00) ==> Suspected discontinuity encountered at r=1.72500173e+00 (|T^5| = 1.06623596e+00) ==> Suspected discontinuity encountered at r=1.13350017e+01 (|T^5| = 8.37023783e+00) ----------------------------------------------------------------------------------------------------- DIMER Am--Sc ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.50000504e+00 -7.98430410e-01 33 66 none Cutoff separation: 1.24725500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.75280210e-04 ** NO ** 2nd-Deriv -2.10531862e-04 ** NO ** 3rd-Deriv 1.34938236e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.75000,12.47255] at 1073 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmSc.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmSc.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmSc.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmSc.dat") ==> Suspected discontinuity encountered at r=1.77000252e+00 (|T^5| = 1.41694421e+00) ==> Suspected discontinuity encountered at r=1.78000252e+00 (|T^5| = 1.28137414e+00) ==> Suspected discontinuity encountered at r=1.79000252e+00 (|T^5| = 1.13653831e+00) ==> Suspected discontinuity encountered at r=1.80000252e+00 (|T^5| = 1.02026189e+00) ==> Suspected discontinuity encountered at r=1.24400025e+01 (|T^5| = 6.53105355e+00) ----------------------------------------------------------------------------------------------------- DIMER Am--Se ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.00000432e+00 -1.14362251e+00 34 68 none Cutoff separation: 1.06907650e+01 -5.69626160e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -5.69626160e-13 yes 1st-Deriv 6.27113065e-04 ** NO ** 2nd-Deriv -4.10443338e-04 ** NO ** 3rd-Deriv 3.06929531e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.50000,10.69076] at 920 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmSe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmSe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmSe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmSe.dat") ==> Suspected discontinuity encountered at r=1.52000216e+00 (|T^5| = 6.68335526e+00) ==> Suspected discontinuity encountered at r=1.53000216e+00 (|T^5| = 5.89201142e+00) ==> Suspected discontinuity encountered at r=1.54000216e+00 (|T^5| = 5.15198532e+00) ==> Suspected discontinuity encountered at r=1.55000216e+00 (|T^5| = 4.53285789e+00) ==> Suspected discontinuity encountered at r=1.56000216e+00 (|T^5| = 3.99891925e+00) ==> Suspected discontinuity encountered at r=1.57000216e+00 (|T^5| = 3.50303351e+00) ==> Suspected discontinuity encountered at r=1.58000216e+00 (|T^5| = 3.10373717e+00) ==> Suspected discontinuity encountered at r=1.59000216e+00 (|T^5| = 2.71621730e+00) ==> Suspected discontinuity encountered at r=1.60000216e+00 (|T^5| = 2.41941536e+00) ==> Suspected discontinuity encountered at r=1.61000216e+00 (|T^5| = 2.11901677e+00) ==> Suspected discontinuity encountered at r=1.62000216e+00 (|T^5| = 1.88128795e+00) ==> Suspected discontinuity encountered at r=1.63000216e+00 (|T^5| = 1.66350498e+00) ==> Suspected discontinuity encountered at r=1.64000216e+00 (|T^5| = 1.46637794e+00) ==> Suspected discontinuity encountered at r=1.65000216e+00 (|T^5| = 1.31067495e+00) ==> Suspected discontinuity encountered at r=1.66000216e+00 (|T^5| = 1.14718940e+00) ==> Suspected discontinuity encountered at r=1.67000216e+00 (|T^5| = 1.03083572e+00) ==> Suspected discontinuity encountered at r=1.06600022e+01 (|T^5| = 3.85325357e+00) ----------------------------------------------------------------------------------------------------- DIMER Am--Sg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.23000240e+00 -1.54452968e+00 34 68 none Cutoff separation: 1.15104000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 7.86635884e-04 ** NO ** 2nd-Deriv -4.78197045e-04 ** NO ** 3rd-Deriv 3.32089157e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.61500,11.51040] at 990 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmSg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmSg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmSg.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmSg.dat") ==> Suspected discontinuity encountered at r=1.63500120e+00 (|T^5| = 5.13011855e+00) ==> Suspected discontinuity encountered at r=1.64500120e+00 (|T^5| = 4.52637696e+00) ==> Suspected discontinuity encountered at r=1.65500120e+00 (|T^5| = 4.05097946e+00) ==> Suspected discontinuity encountered at r=1.66500120e+00 (|T^5| = 3.52903355e+00) ==> Suspected discontinuity encountered at r=1.67500120e+00 (|T^5| = 3.19655413e+00) ==> Suspected discontinuity encountered at r=1.68500120e+00 (|T^5| = 2.78571610e+00) ==> Suspected discontinuity encountered at r=1.69500120e+00 (|T^5| = 2.50158280e+00) ==> Suspected discontinuity encountered at r=1.70500120e+00 (|T^5| = 2.24639439e+00) ==> Suspected discontinuity encountered at r=1.71500120e+00 (|T^5| = 1.96026440e+00) ==> Suspected discontinuity encountered at r=1.72500120e+00 (|T^5| = 1.74131169e+00) ==> Suspected discontinuity encountered at r=1.73500120e+00 (|T^5| = 1.58771124e+00) ==> Suspected discontinuity encountered at r=1.74500120e+00 (|T^5| = 1.39326825e+00) ==> Suspected discontinuity encountered at r=1.75500120e+00 (|T^5| = 1.24841698e+00) ==> Suspected discontinuity encountered at r=1.76500120e+00 (|T^5| = 1.10961975e+00) ==> Suspected discontinuity encountered at r=1.77500120e+00 (|T^5| = 1.00309066e+00) ----------------------------------------------------------------------------------------------------- DIMER Am--Si ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.91000531e+00 -1.10717051e+00 34 68 none Cutoff separation: 1.03700400e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 6.25903319e-04 ** NO ** 2nd-Deriv -4.22387920e-04 ** NO ** 3rd-Deriv 3.25396994e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.45500,10.37004] at 892 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmSi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmSi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmSi.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmSi.dat") ==> Suspected discontinuity encountered at r=1.47500265e+00 (|T^5| = 8.19612665e+00) ==> Suspected discontinuity encountered at r=1.48500265e+00 (|T^5| = 7.16618431e+00) ==> Suspected discontinuity encountered at r=1.49500265e+00 (|T^5| = 6.24227984e+00) ==> Suspected discontinuity encountered at r=1.50500265e+00 (|T^5| = 5.51002299e+00) ==> Suspected discontinuity encountered at r=1.51500265e+00 (|T^5| = 4.78117546e+00) ==> Suspected discontinuity encountered at r=1.52500265e+00 (|T^5| = 4.23150057e+00) ==> Suspected discontinuity encountered at r=1.53500265e+00 (|T^5| = 3.68229405e+00) ==> Suspected discontinuity encountered at r=1.54500265e+00 (|T^5| = 3.25797606e+00) ==> Suspected discontinuity encountered at r=1.55500265e+00 (|T^5| = 2.85988941e+00) ==> Suspected discontinuity encountered at r=1.56500265e+00 (|T^5| = 2.50299087e+00) ==> Suspected discontinuity encountered at r=1.57500265e+00 (|T^5| = 2.22229989e+00) ==> Suspected discontinuity encountered at r=1.58500265e+00 (|T^5| = 1.95126207e+00) ==> Suspected discontinuity encountered at r=1.59500265e+00 (|T^5| = 1.71669970e+00) ==> Suspected discontinuity encountered at r=1.60500265e+00 (|T^5| = 1.52152133e+00) ==> Suspected discontinuity encountered at r=1.61500265e+00 (|T^5| = 1.34410827e+00) ==> Suspected discontinuity encountered at r=1.62500265e+00 (|T^5| = 1.18265409e+00) ==> Suspected discontinuity encountered at r=1.63500265e+00 (|T^5| = 1.05508889e+00) ----------------------------------------------------------------------------------------------------- DIMER Am--Sm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.78000319e+00 -4.48600284e-01 35 71 none Cutoff separation: 1.34703500e+01 -5.74264757e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -5.74264757e-13 yes 1st-Deriv 1.95233233e-04 ** NO ** 2nd-Deriv -1.01412388e-04 ** NO ** 3rd-Deriv 6.01875070e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.89000,13.47035] at 1159 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmSm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmSm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmSm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmSm.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Am--Sn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.19000347e+00 -8.56705938e-01 33 66 none Cutoff separation: 1.13678450e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 4.41799224e-04 ** NO ** 2nd-Deriv -2.71939063e-04 ** NO ** 3rd-Deriv 1.91186748e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.59500,11.36785] at 978 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmSn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmSn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmSn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmSn.dat") ==> Suspected discontinuity encountered at r=1.61500173e+00 (|T^5| = 3.11959255e+00) ==> Suspected discontinuity encountered at r=1.62500173e+00 (|T^5| = 2.77213437e+00) ==> Suspected discontinuity encountered at r=1.63500173e+00 (|T^5| = 2.44190663e+00) ==> Suspected discontinuity encountered at r=1.64500173e+00 (|T^5| = 2.17632972e+00) ==> Suspected discontinuity encountered at r=1.65500173e+00 (|T^5| = 1.90896373e+00) ==> Suspected discontinuity encountered at r=1.66500173e+00 (|T^5| = 1.71525525e+00) ==> Suspected discontinuity encountered at r=1.67500173e+00 (|T^5| = 1.50354844e+00) ==> Suspected discontinuity encountered at r=1.68500173e+00 (|T^5| = 1.34528846e+00) ==> Suspected discontinuity encountered at r=1.69500173e+00 (|T^5| = 1.18328788e+00) ==> Suspected discontinuity encountered at r=1.70500173e+00 (|T^5| = 1.08396812e+00) ==> Suspected discontinuity encountered at r=1.13350017e+01 (|T^5| = 6.56631025e+00) ----------------------------------------------------------------------------------------------------- DIMER Am--Sr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.75000539e+00 -2.27414119e-01 35 70 none Cutoff separation: 1.33634500e+01 -2.35322449e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.35322449e-13 yes 1st-Deriv 9.97635719e-05 ** NO ** 2nd-Deriv -5.22359552e-05 ** NO ** 3rd-Deriv 3.12496513e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.87500,13.36345] at 1149 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmSr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmSr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmSr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmSr.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Am--Ta ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.50000503e+00 -1.24338596e+00 33 67 none Cutoff separation: 1.24725500e+01 -3.22821912e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -3.22821912e-12 yes 1st-Deriv 5.84419316e-04 ** NO ** 2nd-Deriv -3.27857748e-04 ** NO ** 3rd-Deriv 2.10147598e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.75000,12.47255] at 1073 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmTa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmTa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmTa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmTa.dat") ==> Suspected discontinuity encountered at r=1.77000252e+00 (|T^5| = 2.21481730e+00) ==> Suspected discontinuity encountered at r=1.78000252e+00 (|T^5| = 1.99712611e+00) ==> Suspected discontinuity encountered at r=1.79000252e+00 (|T^5| = 1.76374272e+00) ==> Suspected discontinuity encountered at r=1.80000252e+00 (|T^5| = 1.60081550e+00) ==> Suspected discontinuity encountered at r=1.81000252e+00 (|T^5| = 1.40925009e+00) ==> Suspected discontinuity encountered at r=1.82000252e+00 (|T^5| = 1.28084227e+00) ==> Suspected discontinuity encountered at r=1.83000252e+00 (|T^5| = 1.14837231e+00) ==> Suspected discontinuity encountered at r=1.84000252e+00 (|T^5| = 1.00813350e+00) ==> Suspected discontinuity encountered at r=1.24400025e+01 (|T^5| = 1.01707421e+01) ----------------------------------------------------------------------------------------------------- DIMER Am--Tb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.74000426e+00 -7.35279242e-01 35 70 none Cutoff separation: 1.33278000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.23421489e-04 ** NO ** 2nd-Deriv -1.69798283e-04 ** NO ** 3rd-Deriv 1.01819497e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.87000,13.32780] at 1146 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmTb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmTb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmTb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmTb.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Am--Tc ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.27000133e+00 -1.14274761e+00 33 66 none Cutoff separation: 1.16529500e+01 -2.53820858e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.53820858e-12 yes 1st-Deriv 5.74883815e-04 ** NO ** 2nd-Deriv -3.45191701e-04 ** NO ** 3rd-Deriv 2.36820176e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.63500,11.65295] at 1002 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmTc.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmTc.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmTc.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmTc.dat") ==> Suspected discontinuity encountered at r=1.65500067e+00 (|T^5| = 3.46036394e+00) ==> Suspected discontinuity encountered at r=1.66500067e+00 (|T^5| = 3.04196945e+00) ==> Suspected discontinuity encountered at r=1.67500067e+00 (|T^5| = 2.72368470e+00) ==> Suspected discontinuity encountered at r=1.68500067e+00 (|T^5| = 2.40792340e+00) ==> Suspected discontinuity encountered at r=1.69500067e+00 (|T^5| = 2.13278545e+00) ==> Suspected discontinuity encountered at r=1.70500067e+00 (|T^5| = 1.93059568e+00) ==> Suspected discontinuity encountered at r=1.71500067e+00 (|T^5| = 1.67960776e+00) ==> Suspected discontinuity encountered at r=1.72500067e+00 (|T^5| = 1.49931591e+00) ==> Suspected discontinuity encountered at r=1.73500067e+00 (|T^5| = 1.35317536e+00) ==> Suspected discontinuity encountered at r=1.74500067e+00 (|T^5| = 1.20084230e+00) ==> Suspected discontinuity encountered at r=1.75500067e+00 (|T^5| = 1.07061248e+00) ----------------------------------------------------------------------------------------------------- DIMER Am--Te ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.18000233e+00 -1.00802023e+00 33 66 none Cutoff separation: 1.13322100e+01 -2.30732664e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.30732664e-12 yes 1st-Deriv 5.21464732e-04 ** NO ** 2nd-Deriv -3.21978204e-04 ** NO ** 3rd-Deriv 2.27146522e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.59000,11.33221] at 975 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmTe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmTe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmTe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmTe.dat") ==> Suspected discontinuity encountered at r=1.61000117e+00 (|T^5| = 3.77806120e+00) ==> Suspected discontinuity encountered at r=1.62000117e+00 (|T^5| = 3.33001450e+00) ==> Suspected discontinuity encountered at r=1.63000117e+00 (|T^5| = 2.94559747e+00) ==> Suspected discontinuity encountered at r=1.64000117e+00 (|T^5| = 2.61912598e+00) ==> Suspected discontinuity encountered at r=1.65000117e+00 (|T^5| = 2.30246031e+00) ==> Suspected discontinuity encountered at r=1.66000117e+00 (|T^5| = 2.05477880e+00) ==> Suspected discontinuity encountered at r=1.67000117e+00 (|T^5| = 1.81245528e+00) ==> Suspected discontinuity encountered at r=1.68000117e+00 (|T^5| = 1.62193754e+00) ==> Suspected discontinuity encountered at r=1.69000117e+00 (|T^5| = 1.42379551e+00) ==> Suspected discontinuity encountered at r=1.70000117e+00 (|T^5| = 1.27706142e+00) ==> Suspected discontinuity encountered at r=1.71000117e+00 (|T^5| = 1.15056817e+00) ==> Suspected discontinuity encountered at r=1.13000012e+01 (|T^5| = 8.72711627e+00) ----------------------------------------------------------------------------------------------------- DIMER Am--Th ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.86000106e+00 -9.45114486e-01 35 70 none Cutoff separation: 1.37554500e+01 -9.78060948e-14 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -9.78060948e-14 yes 1st-Deriv 4.02790025e-04 ** NO ** 2nd-Deriv -2.04889664e-04 ** NO ** 3rd-Deriv 1.19080180e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.93000,13.75545] at 1183 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmTh.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmTh.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmTh.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmTh.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Am--Ti ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.40000489e+00 -6.75119303e-01 33 67 none Cutoff separation: 1.21162000e+01 -1.09176502e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.09176502e-12 yes 1st-Deriv 3.26652588e-04 ** NO ** 2nd-Deriv -1.88640880e-04 ** NO ** 3rd-Deriv 1.24469690e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.70000,12.11620] at 1042 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmTi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmTi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmTi.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmTi.dat") ==> Suspected discontinuity encountered at r=1.72000244e+00 (|T^5| = 1.45488301e+00) ==> Suspected discontinuity encountered at r=1.73000244e+00 (|T^5| = 1.37727914e+00) ==> Suspected discontinuity encountered at r=1.74000244e+00 (|T^5| = 1.18632674e+00) ==> Suspected discontinuity encountered at r=1.75000244e+00 (|T^5| = 1.07132009e+00) ----------------------------------------------------------------------------------------------------- DIMER Am--Tl ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.25000467e+00 -4.72074438e-01 33 66 none Cutoff separation: 1.15816500e+01 -5.45130456e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -5.45130456e-13 yes 1st-Deriv 2.38954221e-04 ** NO ** 2nd-Deriv -1.44364501e-04 ** NO ** 3rd-Deriv 9.96515849e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.62500,11.58165] at 996 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmTl.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmTl.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmTl.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmTl.dat") ==> Suspected discontinuity encountered at r=1.64500234e+00 (|T^5| = 1.49523680e+00) ==> Suspected discontinuity encountered at r=1.65500234e+00 (|T^5| = 1.32255896e+00) ==> Suspected discontinuity encountered at r=1.66500234e+00 (|T^5| = 1.17224691e+00) ==> Suspected discontinuity encountered at r=1.67500234e+00 (|T^5| = 1.04512926e+00) ----------------------------------------------------------------------------------------------------- DIMER Am--Tm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.70000533e+00 -4.48600290e-01 34 68 none Cutoff separation: 1.31853000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.99451300e-04 ** NO ** 2nd-Deriv -1.05844533e-04 ** NO ** 3rd-Deriv 6.41681032e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.85000,13.18530] at 1134 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmTm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmTm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmTm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmTm.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Am--Ts ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.45000497e+00 -6.93913401e-01 33 66 none Cutoff separation: 1.22944000e+01 -8.09067115e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -8.09067115e-13 yes 1st-Deriv 3.30876239e-04 ** NO ** 2nd-Deriv -1.88310436e-04 ** NO ** 3rd-Deriv 1.22450703e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.72500,12.29440] at 1057 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmTs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmTs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmTs.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmTs.dat") ==> Suspected discontinuity encountered at r=1.74500248e+00 (|T^5| = 1.38916520e+00) ==> Suspected discontinuity encountered at r=1.75500248e+00 (|T^5| = 1.22206932e+00) ==> Suspected discontinuity encountered at r=1.76500248e+00 (|T^5| = 1.11870240e+00) ----------------------------------------------------------------------------------------------------- DIMER Am--U ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.76000092e+00 -5.33719905e-01 35 70 none Cutoff separation: 1.33991000e+01 -4.69379418e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -4.69379418e-13 yes 1st-Deriv 2.33509776e-04 ** NO ** 2nd-Deriv -1.21939830e-04 ** NO ** 3rd-Deriv 7.27552248e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.88000,13.39910] at 1152 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmU.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmU.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmU.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmU.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Am--V ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.33000255e+00 -1.03098588e+00 33 66 none Cutoff separation: 1.18667500e+01 -1.87457016e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.87457016e-12 yes 1st-Deriv 5.09320223e-04 ** NO ** 2nd-Deriv -3.00313788e-04 ** NO ** 3rd-Deriv 2.02319487e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.66500,11.86675] at 1021 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmV.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmV.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmV.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmV.dat") ==> Suspected discontinuity encountered at r=1.68500127e+00 (|T^5| = 2.70095289e+00) ==> Suspected discontinuity encountered at r=1.69500127e+00 (|T^5| = 2.40286310e+00) ==> Suspected discontinuity encountered at r=1.70500127e+00 (|T^5| = 2.16603250e+00) ==> Suspected discontinuity encountered at r=1.71500127e+00 (|T^5| = 1.86724254e+00) ==> Suspected discontinuity encountered at r=1.72500127e+00 (|T^5| = 1.71182442e+00) ==> Suspected discontinuity encountered at r=1.73500127e+00 (|T^5| = 1.49250914e+00) ==> Suspected discontinuity encountered at r=1.74500127e+00 (|T^5| = 1.36434863e+00) ==> Suspected discontinuity encountered at r=1.75500127e+00 (|T^5| = 1.18962837e+00) ==> Suspected discontinuity encountered at r=1.76500127e+00 (|T^5| = 1.07527997e+00) ==> Suspected discontinuity encountered at r=1.18350013e+01 (|T^5| = 6.41395502e+00) ----------------------------------------------------------------------------------------------------- DIMER Am--W ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.42000155e+00 -1.62807721e+00 33 66 none Cutoff separation: 1.21874500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 7.83134171e-04 ** NO ** 2nd-Deriv -4.49618546e-04 ** NO ** 3rd-Deriv 2.94858641e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.71000,12.18745] at 1048 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmW.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmW.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmW.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmW.dat") ==> Suspected discontinuity encountered at r=1.73000078e+00 (|T^5| = 3.50277458e+00) ==> Suspected discontinuity encountered at r=1.74000078e+00 (|T^5| = 3.09249863e+00) ==> Suspected discontinuity encountered at r=1.75000078e+00 (|T^5| = 2.78295568e+00) ==> Suspected discontinuity encountered at r=1.76000078e+00 (|T^5| = 2.45421376e+00) ==> Suspected discontinuity encountered at r=1.77000078e+00 (|T^5| = 2.20697308e+00) ==> Suspected discontinuity encountered at r=1.78000078e+00 (|T^5| = 1.97188931e+00) ==> Suspected discontinuity encountered at r=1.79000078e+00 (|T^5| = 1.75701900e+00) ==> Suspected discontinuity encountered at r=1.80000078e+00 (|T^5| = 1.58525947e+00) ==> Suspected discontinuity encountered at r=1.81000078e+00 (|T^5| = 1.38876266e+00) ==> Suspected discontinuity encountered at r=1.82000078e+00 (|T^5| = 1.29374817e+00) ==> Suspected discontinuity encountered at r=1.83000078e+00 (|T^5| = 1.11180145e+00) ==> Suspected discontinuity encountered at r=1.84000078e+00 (|T^5| = 1.02424984e+00) ----------------------------------------------------------------------------------------------------- DIMER Am--Xe ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.20000460e+00 -9.60461005e-02 34 68 none Cutoff separation: 1.14034850e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 4.93757245e-05 ** NO ** 2nd-Deriv -3.02967648e-05 ** NO ** 3rd-Deriv 2.12349727e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.60000,11.40349] at 981 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmXe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmXe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmXe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmXe.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Am--Y ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.70000532e+00 -1.03234466e+00 34 69 none Cutoff separation: 1.31853000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 4.58988723e-04 ** NO ** 2nd-Deriv -2.43573843e-04 ** NO ** 3rd-Deriv 1.47655881e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.85000,13.18530] at 1134 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmY.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmY.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmY.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmY.dat") ==> Suspected discontinuity encountered at r=1.87000266e+00 (|T^5| = 1.19358879e+00) ==> Suspected discontinuity encountered at r=1.88000266e+00 (|T^5| = 1.08211223e+00) ----------------------------------------------------------------------------------------------------- DIMER Am--Yb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.67000191e+00 -2.24402128e-01 34 68 none Cutoff separation: 1.30783500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.00588237e-04 ** NO ** 2nd-Deriv -5.38177219e-05 ** NO ** 3rd-Deriv 3.28845438e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.83500,13.07835] at 1125 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmYb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmYb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmYb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmYb.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Am--Zn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.02000098e+00 -2.71973373e-01 34 68 none Cutoff separation: 1.07620350e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.48149861e-04 ** NO ** 2nd-Deriv -9.63263719e-05 ** NO ** 3rd-Deriv 7.15251862e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.51000,10.76204] at 926 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmZn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmZn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmZn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmZn.dat") ==> Suspected discontinuity encountered at r=1.53000049e+00 (|T^5| = 1.51190923e+00) ==> Suspected discontinuity encountered at r=1.54000049e+00 (|T^5| = 1.33162231e+00) ==> Suspected discontinuity encountered at r=1.55000049e+00 (|T^5| = 1.16586370e+00) ==> Suspected discontinuity encountered at r=1.56000049e+00 (|T^5| = 1.03094211e+00) ==> Suspected discontinuity encountered at r=1.07300005e+01 (|T^5| = 2.41744268e+00) ----------------------------------------------------------------------------------------------------- DIMER Am--Zr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.55000510e+00 -1.08563246e+00 33 67 none Cutoff separation: 1.26507500e+01 -2.38384811e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.38384811e-12 yes 1st-Deriv 5.03078935e-04 ** NO ** 2nd-Deriv -2.78250533e-04 ** NO ** 3rd-Deriv 1.75838496e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.77500,12.65075] at 1088 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AmZr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AmZr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AmZr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AmZr.dat") ==> Suspected discontinuity encountered at r=1.79500255e+00 (|T^5| = 1.75851085e+00) ==> Suspected discontinuity encountered at r=1.80500255e+00 (|T^5| = 1.53252718e+00) ==> Suspected discontinuity encountered at r=1.81500255e+00 (|T^5| = 1.40887779e+00) ==> Suspected discontinuity encountered at r=1.82500255e+00 (|T^5| = 1.23807612e+00) ==> Suspected discontinuity encountered at r=1.83500255e+00 (|T^5| = 1.13082122e+00) ----------------------------------------------------------------------------------------------------- DIMER Ar--As ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.25000324e+00 -2.20954245e-01 31 62 none Cutoff separation: 8.01809001e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.61546582e-04 ** NO ** 2nd-Deriv -1.40979570e-04 ** NO ** 3rd-Deriv 1.40463697e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.12500,8.01809] at 690 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArAs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArAs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArAs.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArAs.dat") ==> Suspected discontinuity encountered at r=1.14500162e+00 (|T^5| = 1.16258831e+01) ==> Suspected discontinuity encountered at r=1.15500162e+00 (|T^5| = 9.77443358e+00) ==> Suspected discontinuity encountered at r=1.16500162e+00 (|T^5| = 8.23135483e+00) ==> Suspected discontinuity encountered at r=1.17500162e+00 (|T^5| = 6.94265103e+00) ==> Suspected discontinuity encountered at r=1.18500162e+00 (|T^5| = 5.86410376e+00) ==> Suspected discontinuity encountered at r=1.19500162e+00 (|T^5| = 4.95742220e+00) ==> Suspected discontinuity encountered at r=1.20500162e+00 (|T^5| = 4.20166361e+00) ==> Suspected discontinuity encountered at r=1.21500162e+00 (|T^5| = 3.56080848e+00) ==> Suspected discontinuity encountered at r=1.22500162e+00 (|T^5| = 3.02618636e+00) ==> Suspected discontinuity encountered at r=1.23500162e+00 (|T^5| = 2.57161277e+00) ==> Suspected discontinuity encountered at r=1.24500162e+00 (|T^5| = 2.19084502e+00) ==> Suspected discontinuity encountered at r=1.25500162e+00 (|T^5| = 1.86729683e+00) ==> Suspected discontinuity encountered at r=1.26500162e+00 (|T^5| = 1.59422070e+00) ==> Suspected discontinuity encountered at r=1.27500162e+00 (|T^5| = 1.36230408e+00) ==> Suspected discontinuity encountered at r=1.28500162e+00 (|T^5| = 1.16607563e+00) ==> Suspected discontinuity encountered at r=7.98500162e+00 (|T^5| = 1.30809924e+00) ----------------------------------------------------------------------------------------------------- DIMER Ar--At ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.56000481e+00 -1.30693628e-01 32 64 none Cutoff separation: 9.12281000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 8.39830902e-05 ** NO ** 2nd-Deriv -6.44192071e-05 ** NO ** 3rd-Deriv 5.64239923e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.28000,9.12281] at 785 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArAt.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArAt.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArAt.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArAt.dat") ==> Suspected discontinuity encountered at r=1.30000240e+00 (|T^5| = 2.57873323e+00) ==> Suspected discontinuity encountered at r=1.31000240e+00 (|T^5| = 2.21093225e+00) ==> Suspected discontinuity encountered at r=1.32000240e+00 (|T^5| = 1.90190658e+00) ==> Suspected discontinuity encountered at r=1.33000240e+00 (|T^5| = 1.63317855e+00) ==> Suspected discontinuity encountered at r=1.34000240e+00 (|T^5| = 1.41079495e+00) ==> Suspected discontinuity encountered at r=1.35000240e+00 (|T^5| = 1.21220742e+00) ==> Suspected discontinuity encountered at r=1.36000240e+00 (|T^5| = 1.04931182e+00) ==> Suspected discontinuity encountered at r=9.09000240e+00 (|T^5| = 1.21482966e+00) ----------------------------------------------------------------------------------------------------- DIMER Ar--Au ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.42000011e+00 -1.68605237e-01 33 66 none Cutoff separation: 8.62389999e+00 -7.93465879e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -7.93465879e-13 yes 1st-Deriv 1.14612175e-04 ** NO ** 2nd-Deriv -9.29914869e-05 ** NO ** 3rd-Deriv 8.62052489e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.21000,8.62390] at 742 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArAu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArAu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArAu.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArAu.dat") ==> Suspected discontinuity encountered at r=1.23000006e+00 (|T^5| = 5.10555631e+00) ==> Suspected discontinuity encountered at r=1.24000006e+00 (|T^5| = 4.33931970e+00) ==> Suspected discontinuity encountered at r=1.25000006e+00 (|T^5| = 3.70067807e+00) ==> Suspected discontinuity encountered at r=1.26000006e+00 (|T^5| = 3.15640511e+00) ==> Suspected discontinuity encountered at r=1.27000006e+00 (|T^5| = 2.69500944e+00) ==> Suspected discontinuity encountered at r=1.28000006e+00 (|T^5| = 2.30658259e+00) ==> Suspected discontinuity encountered at r=1.29000006e+00 (|T^5| = 1.97329768e+00) ==> Suspected discontinuity encountered at r=1.30000006e+00 (|T^5| = 1.69357106e+00) ==> Suspected discontinuity encountered at r=1.31000006e+00 (|T^5| = 1.45194779e+00) ==> Suspected discontinuity encountered at r=1.32000006e+00 (|T^5| = 1.24876151e+00) ==> Suspected discontinuity encountered at r=1.33000006e+00 (|T^5| = 1.07393550e+00) ----------------------------------------------------------------------------------------------------- DIMER Ar--B ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.91000387e+00 -1.91258703e-01 31 62 none Cutoff separation: 6.80646500e+00 -2.59599254e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -2.59599254e-13 yes 1st-Deriv 1.64728499e-04 ** NO ** 2nd-Deriv -1.69341449e-04 ** NO ** 3rd-Deriv 1.98900520e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [0.95500,6.80646] at 586 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArB.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArB.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArB.dat") ==> Suspected discontinuity encountered at r=9.75001935e-01 (|T^5| = 1.78394578e+00) ==> Suspected discontinuity encountered at r=9.85001935e-01 (|T^5| = 1.47065871e+00) ==> Suspected discontinuity encountered at r=9.95001935e-01 (|T^5| = 1.21474217e+00) ==> Suspected discontinuity encountered at r=1.00500194e+00 (|T^5| = 1.00527122e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArB.dat") ==> Suspected discontinuity encountered at r=9.75001935e-01 (|T^5| = 3.46268113e+01) ==> Suspected discontinuity encountered at r=9.85001935e-01 (|T^5| = 2.82601645e+01) ==> Suspected discontinuity encountered at r=9.95001935e-01 (|T^5| = 2.31066694e+01) ==> Suspected discontinuity encountered at r=1.00500194e+00 (|T^5| = 1.89348031e+01) ==> Suspected discontinuity encountered at r=1.01500194e+00 (|T^5| = 1.55431385e+01) ==> Suspected discontinuity encountered at r=1.02500194e+00 (|T^5| = 1.27864553e+01) ==> Suspected discontinuity encountered at r=1.03500194e+00 (|T^5| = 1.05372915e+01) ==> Suspected discontinuity encountered at r=1.04500194e+00 (|T^5| = 8.69976516e+00) ==> Suspected discontinuity encountered at r=1.05500194e+00 (|T^5| = 7.19578578e+00) ==> Suspected discontinuity encountered at r=1.06500194e+00 (|T^5| = 5.96294946e+00) ==> Suspected discontinuity encountered at r=1.07500194e+00 (|T^5| = 4.94963301e+00) ==> Suspected discontinuity encountered at r=1.08500194e+00 (|T^5| = 4.11500565e+00) ==> Suspected discontinuity encountered at r=1.09500194e+00 (|T^5| = 3.42808103e+00) ==> Suspected discontinuity encountered at r=1.10500194e+00 (|T^5| = 2.85960441e+00) ==> Suspected discontinuity encountered at r=1.11500194e+00 (|T^5| = 2.38936663e+00) ==> Suspected discontinuity encountered at r=1.12500194e+00 (|T^5| = 2.00034007e+00) ==> Suspected discontinuity encountered at r=1.13500194e+00 (|T^5| = 1.67624790e+00) ==> Suspected discontinuity encountered at r=1.14500194e+00 (|T^5| = 1.40785980e+00) ==> Suspected discontinuity encountered at r=1.15500194e+00 (|T^5| = 1.18317675e+00) ==> Suspected discontinuity encountered at r=6.77500194e+00 (|T^5| = 3.33363831e+00) ----------------------------------------------------------------------------------------------------- DIMER Ar--Ba ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.21000013e+00 -1.53051309e-01 34 68 none Cutoff separation: 1.14391600e+01 -3.38045076e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -3.38045076e-13 yes 1st-Deriv 7.84335298e-05 ** NO ** 2nd-Deriv -4.79759713e-05 ** NO ** 3rd-Deriv 3.35292536e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.60500,11.43916] at 984 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArBa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArBa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArBa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArBa.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ar--Be ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.02000515e+00 -8.40457131e-02 32 64 none Cutoff separation: 7.19845999e+00 -4.07395743e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -4.07395743e-13 yes 1st-Deriv 6.84457710e-05 ** NO ** 2nd-Deriv -6.65308650e-05 ** NO ** 3rd-Deriv 7.38886656e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.01000,7.19846] at 619 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArBe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArBe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArBe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArBe.dat") ==> Suspected discontinuity encountered at r=1.03000258e+00 (|T^5| = 9.98792947e+00) ==> Suspected discontinuity encountered at r=1.04000258e+00 (|T^5| = 8.23730132e+00) ==> Suspected discontinuity encountered at r=1.05000258e+00 (|T^5| = 6.80918126e+00) ==> Suspected discontinuity encountered at r=1.06000258e+00 (|T^5| = 5.63557346e+00) ==> Suspected discontinuity encountered at r=1.07000258e+00 (|T^5| = 4.67555306e+00) ==> Suspected discontinuity encountered at r=1.08000258e+00 (|T^5| = 3.88277084e+00) ==> Suspected discontinuity encountered at r=1.09000258e+00 (|T^5| = 3.23271358e+00) ==> Suspected discontinuity encountered at r=1.10000258e+00 (|T^5| = 2.69408967e+00) ==> Suspected discontinuity encountered at r=1.11000258e+00 (|T^5| = 2.24949334e+00) ==> Suspected discontinuity encountered at r=1.12000258e+00 (|T^5| = 1.88137779e+00) ==> Suspected discontinuity encountered at r=1.13000258e+00 (|T^5| = 1.57611879e+00) ==> Suspected discontinuity encountered at r=1.14000258e+00 (|T^5| = 1.32174624e+00) ==> Suspected discontinuity encountered at r=1.15000258e+00 (|T^5| = 1.11123545e+00) ----------------------------------------------------------------------------------------------------- DIMER Ar--Bh ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.47000018e+00 -2.21926865e-01 32 64 none Cutoff separation: 8.80206001e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.47806844e-04 ** NO ** 2nd-Deriv -1.17500518e-04 ** NO ** 3rd-Deriv 1.06639152e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.23500,8.80206] at 757 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArBh.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArBh.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArBh.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArBh.dat") ==> Suspected discontinuity encountered at r=1.25500009e+00 (|T^5| = 5.74931653e+00) ==> Suspected discontinuity encountered at r=1.26500009e+00 (|T^5| = 4.90611949e+00) ==> Suspected discontinuity encountered at r=1.27500009e+00 (|T^5| = 4.19581037e+00) ==> Suspected discontinuity encountered at r=1.28500009e+00 (|T^5| = 3.58763164e+00) ==> Suspected discontinuity encountered at r=1.29500009e+00 (|T^5| = 3.07576476e+00) ==> Suspected discontinuity encountered at r=1.30500009e+00 (|T^5| = 2.63720614e+00) ==> Suspected discontinuity encountered at r=1.31500009e+00 (|T^5| = 2.26713816e+00) ==> Suspected discontinuity encountered at r=1.32500009e+00 (|T^5| = 1.94627821e+00) ==> Suspected discontinuity encountered at r=1.33500009e+00 (|T^5| = 1.67749090e+00) ==> Suspected discontinuity encountered at r=1.34500009e+00 (|T^5| = 1.44415354e+00) ==> Suspected discontinuity encountered at r=1.35500009e+00 (|T^5| = 1.24779469e+00) ==> Suspected discontinuity encountered at r=1.36500009e+00 (|T^5| = 1.07424023e+00) ----------------------------------------------------------------------------------------------------- DIMER Ar--Bi ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.54000253e+00 -1.60132075e-01 32 64 none Cutoff separation: 9.05150999e+00 -5.94431053e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -5.94431053e-13 yes 1st-Deriv 1.03712079e-04 ** NO ** 2nd-Deriv -8.01723199e-05 ** NO ** 3rd-Deriv 7.08105008e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.27000,9.05151] at 779 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArBi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArBi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArBi.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArBi.dat") ==> Suspected discontinuity encountered at r=1.29000127e+00 (|T^5| = 3.35185005e+00) ==> Suspected discontinuity encountered at r=1.30000127e+00 (|T^5| = 2.87341447e+00) ==> Suspected discontinuity encountered at r=1.31000127e+00 (|T^5| = 2.46710551e+00) ==> Suspected discontinuity encountered at r=1.32000127e+00 (|T^5| = 2.12048955e+00) ==> Suspected discontinuity encountered at r=1.33000127e+00 (|T^5| = 1.82203645e+00) ==> Suspected discontinuity encountered at r=1.34000127e+00 (|T^5| = 1.57088810e+00) ==> Suspected discontinuity encountered at r=1.35000127e+00 (|T^5| = 1.35507838e+00) ==> Suspected discontinuity encountered at r=1.36000127e+00 (|T^5| = 1.16737551e+00) ==> Suspected discontinuity encountered at r=1.37000127e+00 (|T^5| = 1.01126023e+00) ==> Suspected discontinuity encountered at r=9.02000127e+00 (|T^5| = 1.52812178e+00) ----------------------------------------------------------------------------------------------------- DIMER Ar--Bk ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.74000282e+00 -1.24636133e-01 32 64 none Cutoff separation: 9.76426001e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 7.48286114e-05 ** NO ** 2nd-Deriv -5.36236976e-05 ** NO ** 3rd-Deriv 4.38718893e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.37000,9.76426] at 840 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArBk.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArBk.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArBk.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArBk.dat") ==> Suspected discontinuity encountered at r=1.39000141e+00 (|T^5| = 1.46267576e+00) ==> Suspected discontinuity encountered at r=1.40000141e+00 (|T^5| = 1.26763559e+00) ==> Suspected discontinuity encountered at r=1.41000141e+00 (|T^5| = 1.10040622e+00) ----------------------------------------------------------------------------------------------------- DIMER Ar--Br ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.26000438e+00 -1.55870089e-01 31 62 none Cutoff separation: 8.05372501e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.13457696e-04 ** NO ** 2nd-Deriv -9.85746478e-05 ** NO ** 3rd-Deriv 9.77833398e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.13000,8.05373] at 693 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArBr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArBr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArBr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArBr.dat") ==> Suspected discontinuity encountered at r=1.15000219e+00 (|T^5| = 7.92759290e+00) ==> Suspected discontinuity encountered at r=1.16000219e+00 (|T^5| = 6.67301284e+00) ==> Suspected discontinuity encountered at r=1.17000219e+00 (|T^5| = 5.62521297e+00) ==> Suspected discontinuity encountered at r=1.18000219e+00 (|T^5| = 4.74393846e+00) ==> Suspected discontinuity encountered at r=1.19000219e+00 (|T^5| = 4.01231479e+00) ==> Suspected discontinuity encountered at r=1.20000219e+00 (|T^5| = 3.39430740e+00) ==> Suspected discontinuity encountered at r=1.21000219e+00 (|T^5| = 2.87804445e+00) ==> Suspected discontinuity encountered at r=1.22000219e+00 (|T^5| = 2.44074306e+00) ==> Suspected discontinuity encountered at r=1.23000219e+00 (|T^5| = 2.07669414e+00) ==> Suspected discontinuity encountered at r=1.24000219e+00 (|T^5| = 1.76451200e+00) ==> Suspected discontinuity encountered at r=1.25000219e+00 (|T^5| = 1.50500359e+00) ==> Suspected discontinuity encountered at r=1.26000219e+00 (|T^5| = 1.28371865e+00) ==> Suspected discontinuity encountered at r=1.27000219e+00 (|T^5| = 1.09596475e+00) ----------------------------------------------------------------------------------------------------- DIMER Ar--C ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.82000486e+00 -2.80229550e-01 30 60 none Cutoff separation: 6.48574000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.53294545e-04 ** NO ** 2nd-Deriv -2.73264143e-04 ** NO ** 3rd-Deriv 3.36830022e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [0.91000,6.48574] at 558 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArC.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArC.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArC.dat") ==> Suspected discontinuity encountered at r=9.30002431e-01 (|T^5| = 3.58060026e+00) ==> Suspected discontinuity encountered at r=9.40002431e-01 (|T^5| = 2.92457404e+00) ==> Suspected discontinuity encountered at r=9.50002431e-01 (|T^5| = 2.39384148e+00) ==> Suspected discontinuity encountered at r=9.60002431e-01 (|T^5| = 1.96351031e+00) ==> Suspected discontinuity encountered at r=9.70002431e-01 (|T^5| = 1.61383268e+00) ==> Suspected discontinuity encountered at r=9.80002431e-01 (|T^5| = 1.32908389e+00) ==> Suspected discontinuity encountered at r=9.90002431e-01 (|T^5| = 1.09672379e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArC.dat") ==> Suspected discontinuity encountered at r=9.30002431e-01 (|T^5| = 7.28540365e+01) ==> Suspected discontinuity encountered at r=9.40002431e-01 (|T^5| = 5.88757694e+01) ==> Suspected discontinuity encountered at r=9.50002431e-01 (|T^5| = 4.76893184e+01) ==> Suspected discontinuity encountered at r=9.60002431e-01 (|T^5| = 3.87081651e+01) ==> Suspected discontinuity encountered at r=9.70002431e-01 (|T^5| = 3.14899380e+01) ==> Suspected discontinuity encountered at r=9.80002431e-01 (|T^5| = 2.56704198e+01) ==> Suspected discontinuity encountered at r=9.90002431e-01 (|T^5| = 2.09698214e+01) ==> Suspected discontinuity encountered at r=1.00000243e+00 (|T^5| = 1.71650180e+01) ==> Suspected discontinuity encountered at r=1.01000243e+00 (|T^5| = 1.40765834e+01) ==> Suspected discontinuity encountered at r=1.02000243e+00 (|T^5| = 1.15695940e+01) ==> Suspected discontinuity encountered at r=1.03000243e+00 (|T^5| = 9.52421012e+00) ==> Suspected discontinuity encountered at r=1.04000243e+00 (|T^5| = 7.85676775e+00) ==> Suspected discontinuity encountered at r=1.05000243e+00 (|T^5| = 6.49216011e+00) ==> Suspected discontinuity encountered at r=1.06000243e+00 (|T^5| = 5.37551239e+00) ==> Suspected discontinuity encountered at r=1.07000243e+00 (|T^5| = 4.45700811e+00) ==> Suspected discontinuity encountered at r=1.08000243e+00 (|T^5| = 3.70346317e+00) ==> Suspected discontinuity encountered at r=1.09000243e+00 (|T^5| = 3.08162596e+00) ==> Suspected discontinuity encountered at r=1.10000243e+00 (|T^5| = 2.56906157e+00) ==> Suspected discontinuity encountered at r=1.11000243e+00 (|T^5| = 2.14450210e+00) ==> Suspected discontinuity encountered at r=1.12000243e+00 (|T^5| = 1.79371846e+00) ==> Suspected discontinuity encountered at r=1.13000243e+00 (|T^5| = 1.50234281e+00) ==> Suspected discontinuity encountered at r=1.14000243e+00 (|T^5| = 1.26046193e+00) ==> Suspected discontinuity encountered at r=1.15000243e+00 (|T^5| = 1.05857745e+00) ----------------------------------------------------------------------------------------------------- DIMER Ar--Ca ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.82000070e+00 -4.04446744e-02 34 69 none Cutoff separation: 1.00493600e+01 -3.05990042e-14 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -3.05990042e-14 yes 1st-Deriv 2.35928906e-05 ** NO ** 2nd-Deriv -1.64270243e-05 ** NO ** 3rd-Deriv 1.30681691e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.41000,10.04936] at 864 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArCa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArCa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArCa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArCa.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ar--Cd ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.50000360e+00 -2.15718919e-02 32 64 none Cutoff separation: 8.90901000e+00 -6.86654204e-14 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -6.86654204e-14 yes 1st-Deriv 1.41944728e-05 ** NO ** 2nd-Deriv -1.11482313e-05 ** NO ** 3rd-Deriv 1.00039331e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.25000,8.90901] at 766 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArCd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArCd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArCd.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArCd.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ar--Ce ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.10000446e+00 -1.78005559e-01 34 68 none Cutoff separation: 1.10471600e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 9.44596339e-05 ** NO ** 2nd-Deriv -5.98296056e-05 ** NO ** 3rd-Deriv 4.32872094e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.55000,11.04716] at 950 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArCe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArCe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArCe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArCe.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ar--Cf ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.74000282e+00 -8.75030824e-02 32 64 none Cutoff separation: 9.76426001e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 5.25348062e-05 ** NO ** 2nd-Deriv -3.76472400e-05 ** NO ** 3rd-Deriv 3.08051396e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.37000,9.76426] at 840 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArCf.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArCf.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArCf.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArCf.dat") ==> Suspected discontinuity encountered at r=1.39000141e+00 (|T^5| = 1.02721810e+00) ----------------------------------------------------------------------------------------------------- DIMER Ar--Cl ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.08000075e+00 -2.35103001e-01 31 62 none Cutoff separation: 7.41227499e+00 -1.23462468e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.23462468e-12 yes 1st-Deriv 1.85939567e-04 ** NO ** 2nd-Deriv -1.75523973e-04 ** NO ** 3rd-Deriv 1.89312452e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.04000,7.41227] at 638 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArCl.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArCl.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArCl.dat") ==> Suspected discontinuity encountered at r=1.06000037e+00 (|T^5| = 1.25455654e+00) ==> Suspected discontinuity encountered at r=1.07000037e+00 (|T^5| = 1.05024727e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArCl.dat") ==> Suspected discontinuity encountered at r=1.06000037e+00 (|T^5| = 2.24012851e+01) ==> Suspected discontinuity encountered at r=1.07000037e+00 (|T^5| = 1.85868913e+01) ==> Suspected discontinuity encountered at r=1.08000037e+00 (|T^5| = 1.54344755e+01) ==> Suspected discontinuity encountered at r=1.09000037e+00 (|T^5| = 1.28501602e+01) ==> Suspected discontinuity encountered at r=1.10000037e+00 (|T^5| = 1.07082153e+01) ==> Suspected discontinuity encountered at r=1.11000037e+00 (|T^5| = 8.94422672e+00) ==> Suspected discontinuity encountered at r=1.12000037e+00 (|T^5| = 7.47808326e+00) ==> Suspected discontinuity encountered at r=1.13000037e+00 (|T^5| = 6.26459966e+00) ==> Suspected discontinuity encountered at r=1.14000037e+00 (|T^5| = 5.25633067e+00) ==> Suspected discontinuity encountered at r=1.15000037e+00 (|T^5| = 4.41563857e+00) ==> Suspected discontinuity encountered at r=1.16000037e+00 (|T^5| = 3.71583276e+00) ==> Suspected discontinuity encountered at r=1.17000037e+00 (|T^5| = 3.13201187e+00) ==> Suspected discontinuity encountered at r=1.18000037e+00 (|T^5| = 2.64288172e+00) ==> Suspected discontinuity encountered at r=1.19000037e+00 (|T^5| = 2.23343869e+00) ==> Suspected discontinuity encountered at r=1.20000037e+00 (|T^5| = 1.89072904e+00) ==> Suspected discontinuity encountered at r=1.21000037e+00 (|T^5| = 1.60217774e+00) ==> Suspected discontinuity encountered at r=1.22000037e+00 (|T^5| = 1.35957008e+00) ==> Suspected discontinuity encountered at r=1.23000037e+00 (|T^5| = 1.15555063e+00) ==> Suspected discontinuity encountered at r=7.38000037e+00 (|T^5| = 4.36614664e+00) ----------------------------------------------------------------------------------------------------- DIMER Ar--Cm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.75000396e+00 -1.52632018e-01 32 64 none Cutoff separation: 9.79990999e+00 -5.60856293e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -5.60856293e-13 yes 1st-Deriv 9.13028436e-05 ** NO ** 2nd-Deriv -6.51896075e-05 ** NO ** 3rd-Deriv 5.31802673e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.37500,9.79991] at 843 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArCm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArCm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArCm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArCm.dat") ==> Suspected discontinuity encountered at r=1.39500198e+00 (|T^5| = 1.74025349e+00) ==> Suspected discontinuity encountered at r=1.40500198e+00 (|T^5| = 1.51314002e+00) ==> Suspected discontinuity encountered at r=1.41500198e+00 (|T^5| = 1.30914897e+00) ==> Suspected discontinuity encountered at r=1.42500198e+00 (|T^5| = 1.14032308e+00) ----------------------------------------------------------------------------------------------------- DIMER Ar--Cn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.28000104e+00 -2.24479339e-02 31 62 none Cutoff separation: 8.12499500e+00 -4.96392444e-14 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -4.96392444e-14 yes 1st-Deriv 1.61963921e-05 ** NO ** 2nd-Deriv -1.39479803e-05 ** NO ** 3rd-Deriv 1.37240558e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.14000,8.12499] at 699 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArCn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArCn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArCn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArCn.dat") ==> Suspected discontinuity encountered at r=1.16000052e+00 (|T^5| = 1.06813950e+00) ----------------------------------------------------------------------------------------------------- DIMER Ar--Co ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.31999997e+00 -1.25508457e-01 32 64 none Cutoff separation: 8.26754000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 8.89938471e-05 ** NO ** 2nd-Deriv -7.53203430e-05 ** NO ** 3rd-Deriv 7.28132303e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.16000,8.26754] at 711 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArCo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArCo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArCo.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArCo.dat") ==> Suspected discontinuity encountered at r=1.17999998e+00 (|T^5| = 5.23237934e+00) ==> Suspected discontinuity encountered at r=1.18999998e+00 (|T^5| = 4.42663354e+00) ==> Suspected discontinuity encountered at r=1.19999998e+00 (|T^5| = 3.74137931e+00) ==> Suspected discontinuity encountered at r=1.20999998e+00 (|T^5| = 3.17546770e+00) ==> Suspected discontinuity encountered at r=1.21999998e+00 (|T^5| = 2.69153233e+00) ==> Suspected discontinuity encountered at r=1.22999998e+00 (|T^5| = 2.28928725e+00) ==> Suspected discontinuity encountered at r=1.23999998e+00 (|T^5| = 1.94805948e+00) ==> Suspected discontinuity encountered at r=1.24999998e+00 (|T^5| = 1.65803612e+00) ==> Suspected discontinuity encountered at r=1.25999998e+00 (|T^5| = 1.41663446e+00) ==> Suspected discontinuity encountered at r=1.26999998e+00 (|T^5| = 1.20880534e+00) ==> Suspected discontinuity encountered at r=1.27999998e+00 (|T^5| = 1.03406534e+00) ----------------------------------------------------------------------------------------------------- DIMER Ar--Cr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.45000353e+00 -1.37647238e-01 32 64 none Cutoff separation: 8.73080500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 9.24231803e-05 ** NO ** 2nd-Deriv -7.40766475e-05 ** NO ** 3rd-Deriv 6.77960328e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.22500,8.73081] at 751 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArCr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArCr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArCr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArCr.dat") ==> Suspected discontinuity encountered at r=1.24500176e+00 (|T^5| = 3.79099732e+00) ==> Suspected discontinuity encountered at r=1.25500176e+00 (|T^5| = 3.23537146e+00) ==> Suspected discontinuity encountered at r=1.26500176e+00 (|T^5| = 2.76041603e+00) ==> Suspected discontinuity encountered at r=1.27500176e+00 (|T^5| = 2.35846730e+00) ==> Suspected discontinuity encountered at r=1.28500176e+00 (|T^5| = 2.01972235e+00) ==> Suspected discontinuity encountered at r=1.29500176e+00 (|T^5| = 1.73003322e+00) ==> Suspected discontinuity encountered at r=1.30500176e+00 (|T^5| = 1.48369771e+00) ==> Suspected discontinuity encountered at r=1.31500176e+00 (|T^5| = 1.27460267e+00) ==> Suspected discontinuity encountered at r=1.32500176e+00 (|T^5| = 1.09614502e+00) ----------------------------------------------------------------------------------------------------- DIMER Ar--Cs ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.50000504e+00 -7.16707186e-02 33 66 none Cutoff separation: 1.24725600e+01 -2.10006844e-14 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.10006844e-14 yes 1st-Deriv 3.36866575e-05 ** NO ** 2nd-Deriv -1.88981140e-05 ** NO ** 3rd-Deriv 1.21131500e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.75000,12.47256] at 1073 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArCs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArCs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArCs.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArCs.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ar--Cu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.38000118e+00 -1.58769694e-01 33 66 none Cutoff separation: 8.48135499e+00 -7.45218394e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -7.45218394e-13 yes 1st-Deriv 1.09740594e-04 ** NO ** 2nd-Deriv -9.05353561e-05 ** NO ** 3rd-Deriv 8.53389334e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.19000,8.48135] at 730 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArCu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArCu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArCu.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArCu.dat") ==> Suspected discontinuity encountered at r=1.21000059e+00 (|T^5| = 5.45373960e+00) ==> Suspected discontinuity encountered at r=1.22000059e+00 (|T^5| = 4.62881787e+00) ==> Suspected discontinuity encountered at r=1.23000059e+00 (|T^5| = 3.93279130e+00) ==> Suspected discontinuity encountered at r=1.24000059e+00 (|T^5| = 3.34823662e+00) ==> Suspected discontinuity encountered at r=1.25000059e+00 (|T^5| = 2.85164745e+00) ==> Suspected discontinuity encountered at r=1.26000059e+00 (|T^5| = 2.43290342e+00) ==> Suspected discontinuity encountered at r=1.27000059e+00 (|T^5| = 2.07794994e+00) ==> Suspected discontinuity encountered at r=1.28000059e+00 (|T^5| = 1.77869626e+00) ==> Suspected discontinuity encountered at r=1.29000059e+00 (|T^5| = 1.52038784e+00) ==> Suspected discontinuity encountered at r=1.30000059e+00 (|T^5| = 1.30606507e+00) ==> Suspected discontinuity encountered at r=1.31000059e+00 (|T^5| = 1.11900709e+00) ==> Suspected discontinuity encountered at r=8.45000059e+00 (|T^5| = 1.56708174e+00) ----------------------------------------------------------------------------------------------------- DIMER Ar--Db ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.55000367e+00 -2.10764573e-01 32 64 none Cutoff separation: 9.08716000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.35968530e-04 ** NO ** 2nd-Deriv -1.04701832e-04 ** NO ** 3rd-Deriv 9.20719953e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.27500,9.08716] at 782 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArDb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArDb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArDb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArDb.dat") ==> Suspected discontinuity encountered at r=1.29500184e+00 (|T^5| = 4.28115645e+00) ==> Suspected discontinuity encountered at r=1.30500184e+00 (|T^5| = 3.67371411e+00) ==> Suspected discontinuity encountered at r=1.31500184e+00 (|T^5| = 3.15441221e+00) ==> Suspected discontinuity encountered at r=1.32500184e+00 (|T^5| = 2.71160640e+00) ==> Suspected discontinuity encountered at r=1.33500184e+00 (|T^5| = 2.33565366e+00) ==> Suspected discontinuity encountered at r=1.34500184e+00 (|T^5| = 2.01041758e+00) ==> Suspected discontinuity encountered at r=1.35500184e+00 (|T^5| = 1.73712202e+00) ==> Suspected discontinuity encountered at r=1.36500184e+00 (|T^5| = 1.49775418e+00) ==> Suspected discontinuity encountered at r=1.37500184e+00 (|T^5| = 1.29630623e+00) ==> Suspected discontinuity encountered at r=1.38500184e+00 (|T^5| = 1.12103469e+00) ==> Suspected discontinuity encountered at r=9.05500184e+00 (|T^5| = 2.85542592e+00) ----------------------------------------------------------------------------------------------------- DIMER Ar--Ds ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.34000224e+00 -1.86660848e-01 32 64 none Cutoff separation: 8.33881000e+00 -6.39099505e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -6.39099505e-13 yes 1st-Deriv 1.31224730e-04 ** NO ** 2nd-Deriv -1.10110252e-04 ** NO ** 3rd-Deriv 1.05564506e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.17000,8.33881] at 717 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArDs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArDs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArDs.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArDs.dat") ==> Suspected discontinuity encountered at r=1.19000112e+00 (|T^5| = 7.29607694e+00) ==> Suspected discontinuity encountered at r=1.20000112e+00 (|T^5| = 6.16803050e+00) ==> Suspected discontinuity encountered at r=1.21000112e+00 (|T^5| = 5.23614774e+00) ==> Suspected discontinuity encountered at r=1.22000112e+00 (|T^5| = 4.43734893e+00) ==> Suspected discontinuity encountered at r=1.23000112e+00 (|T^5| = 3.77399009e+00) ==> Suspected discontinuity encountered at r=1.24000112e+00 (|T^5| = 3.21061869e+00) ==> Suspected discontinuity encountered at r=1.25000112e+00 (|T^5| = 2.73587865e+00) ==> Suspected discontinuity encountered at r=1.26000112e+00 (|T^5| = 2.33317937e+00) ==> Suspected discontinuity encountered at r=1.27000112e+00 (|T^5| = 1.99439394e+00) ==> Suspected discontinuity encountered at r=1.28000112e+00 (|T^5| = 1.70452743e+00) ==> Suspected discontinuity encountered at r=1.29000112e+00 (|T^5| = 1.45973945e+00) ==> Suspected discontinuity encountered at r=1.30000112e+00 (|T^5| = 1.25152854e+00) ==> Suspected discontinuity encountered at r=1.31000112e+00 (|T^5| = 1.07473795e+00) ----------------------------------------------------------------------------------------------------- DIMER Ar--Dy ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.98000205e+00 -9.22363470e-02 34 68 none Cutoff separation: 1.06195100e+01 -8.47015464e-14 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -8.47015464e-14 yes 1st-Deriv 5.09170783e-05 ** NO ** 2nd-Deriv -3.35486574e-05 ** NO ** 3rd-Deriv 2.52560198e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.49000,10.61951] at 913 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArDy.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArDy.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArDy.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArDy.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ar--Er ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.95000424e+00 -9.54363214e-02 34 68 none Cutoff separation: 1.05126100e+01 -1.42774681e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.42774681e-13 yes 1st-Deriv 5.32192833e-05 ** NO ** 2nd-Deriv -3.54221254e-05 ** NO ** 3rd-Deriv 2.69375625e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.47500,10.51261] at 904 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArEr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArEr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArEr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArEr.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ar--Es ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.71000502e+00 -8.75030824e-02 32 64 none Cutoff separation: 9.65735999e+00 -3.59368568e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -3.59368568e-13 yes 1st-Deriv 5.31163637e-05 ** NO ** 2nd-Deriv -3.84845191e-05 ** NO ** 3rd-Deriv 3.18582477e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.35500,9.65736] at 831 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArEs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArEs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArEs.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArEs.dat") ==> Suspected discontinuity encountered at r=1.37500251e+00 (|T^5| = 1.11689361e+00) ==> Suspected discontinuity encountered at r=9.62500251e+00 (|T^5| = 1.13571008e+00) ----------------------------------------------------------------------------------------------------- DIMER Ar--Eu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.04000325e+00 -7.28036329e-02 34 68 none Cutoff separation: 1.08333100e+01 -7.03516428e-14 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -7.03516428e-14 yes 1st-Deriv 3.93969411e-05 ** NO ** 2nd-Deriv -2.54458802e-05 ** NO ** 3rd-Deriv 1.87780521e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.52000,10.83331] at 932 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArEu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArEu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArEu.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArEu.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ar--F ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.63000010e+00 -1.40709104e-01 30 60 none Cutoff separation: 5.80866000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.42006906e-04 ** NO ** 2nd-Deriv -1.71064134e-04 ** NO ** 3rd-Deriv 2.35323339e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [0.81500,5.80866] at 500 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArF.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArF.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArF.dat") ==> Suspected discontinuity encountered at r=8.35000051e-01 (|T^5| = 3.67466691e+00) ==> Suspected discontinuity encountered at r=8.45000051e-01 (|T^5| = 2.93373100e+00) ==> Suspected discontinuity encountered at r=8.55000051e-01 (|T^5| = 2.34837540e+00) ==> Suspected discontinuity encountered at r=8.65000051e-01 (|T^5| = 1.88465425e+00) ==> Suspected discontinuity encountered at r=8.75000051e-01 (|T^5| = 1.51631169e+00) ==> Suspected discontinuity encountered at r=8.85000051e-01 (|T^5| = 1.22295806e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArF.dat") ==> Suspected discontinuity encountered at r=8.35000051e-01 (|T^5| = 8.32446036e+01) ==> Suspected discontinuity encountered at r=8.45000051e-01 (|T^5| = 6.56782554e+01) ==> Suspected discontinuity encountered at r=8.55000051e-01 (|T^5| = 5.19618440e+01) ==> Suspected discontinuity encountered at r=8.65000051e-01 (|T^5| = 4.12221244e+01) ==> Suspected discontinuity encountered at r=8.75000051e-01 (|T^5| = 3.27871492e+01) ==> Suspected discontinuity encountered at r=8.85000051e-01 (|T^5| = 2.61493036e+01) ==> Suspected discontinuity encountered at r=8.95000051e-01 (|T^5| = 2.09041621e+01) ==> Suspected discontinuity encountered at r=9.05000051e-01 (|T^5| = 1.67553364e+01) ==> Suspected discontinuity encountered at r=9.15000051e-01 (|T^5| = 1.34609689e+01) ==> Suspected discontinuity encountered at r=9.25000051e-01 (|T^5| = 1.08409505e+01) ==> Suspected discontinuity encountered at r=9.35000051e-01 (|T^5| = 8.74965327e+00) ==> Suspected discontinuity encountered at r=9.45000051e-01 (|T^5| = 7.08011239e+00) ==> Suspected discontinuity encountered at r=9.55000051e-01 (|T^5| = 5.73915272e+00) ==> Suspected discontinuity encountered at r=9.65000051e-01 (|T^5| = 4.66458209e+00) ==> Suspected discontinuity encountered at r=9.75000051e-01 (|T^5| = 3.79785439e+00) ==> Suspected discontinuity encountered at r=9.85000051e-01 (|T^5| = 3.09940138e+00) ==> Suspected discontinuity encountered at r=9.95000051e-01 (|T^5| = 2.53389699e+00) ==> Suspected discontinuity encountered at r=1.00500005e+00 (|T^5| = 2.07659924e+00) ==> Suspected discontinuity encountered at r=1.01500005e+00 (|T^5| = 1.70407131e+00) ==> Suspected discontinuity encountered at r=1.02500005e+00 (|T^5| = 1.40223195e+00) ==> Suspected discontinuity encountered at r=1.03500005e+00 (|T^5| = 1.15501517e+00) ----------------------------------------------------------------------------------------------------- DIMER Ar--Fe ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.38000118e+00 -1.20840665e-01 33 66 none Cutoff separation: 8.48135500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 8.35242447e-05 ** NO ** 2nd-Deriv -6.89084281e-05 ** NO ** 3rd-Deriv 6.49158424e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.19000,8.48136] at 730 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArFe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArFe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArFe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArFe.dat") ==> Suspected discontinuity encountered at r=1.21000059e+00 (|T^5| = 4.15253566e+00) ==> Suspected discontinuity encountered at r=1.22000059e+00 (|T^5| = 3.52042267e+00) ==> Suspected discontinuity encountered at r=1.23000059e+00 (|T^5| = 2.99627857e+00) ==> Suspected discontinuity encountered at r=1.24000059e+00 (|T^5| = 2.54643442e+00) ==> Suspected discontinuity encountered at r=1.25000059e+00 (|T^5| = 2.17082053e+00) ==> Suspected discontinuity encountered at r=1.26000059e+00 (|T^5| = 1.85186574e+00) ==> Suspected discontinuity encountered at r=1.27000059e+00 (|T^5| = 1.58165711e+00) ==> Suspected discontinuity encountered at r=1.28000059e+00 (|T^5| = 1.35327556e+00) ==> Suspected discontinuity encountered at r=1.29000059e+00 (|T^5| = 1.15780403e+00) ==> Suspected discontinuity encountered at r=8.45000059e+00 (|T^5| = 1.19271366e+00) ----------------------------------------------------------------------------------------------------- DIMER Ar--Fl ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.49000246e+00 -9.76281471e-02 32 64 none Cutoff separation: 8.87336000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 6.44985848e-05 ** NO ** 2nd-Deriv -5.08630587e-05 ** NO ** 3rd-Deriv 4.58069102e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.24500,8.87336] at 763 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArFl.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArFl.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArFl.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArFl.dat") ==> Suspected discontinuity encountered at r=1.26500123e+00 (|T^5| = 2.37881821e+00) ==> Suspected discontinuity encountered at r=1.27500123e+00 (|T^5| = 2.03195996e+00) ==> Suspected discontinuity encountered at r=1.28500123e+00 (|T^5| = 1.73960990e+00) ==> Suspected discontinuity encountered at r=1.29500123e+00 (|T^5| = 1.49005880e+00) ==> Suspected discontinuity encountered at r=1.30500123e+00 (|T^5| = 1.27898198e+00) ==> Suspected discontinuity encountered at r=1.31500123e+00 (|T^5| = 1.09741281e+00) ----------------------------------------------------------------------------------------------------- DIMER Ar--Fm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.73000168e+00 -9.05388441e-02 32 64 none Cutoff separation: 9.72861000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 5.45569428e-05 ** NO ** 2nd-Deriv -3.92418140e-05 ** NO ** 3rd-Deriv 3.22309417e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.36500,9.72861] at 837 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArFm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArFm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArFm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArFm.dat") ==> Suspected discontinuity encountered at r=1.38500084e+00 (|T^5| = 1.09292003e+00) ----------------------------------------------------------------------------------------------------- DIMER Ar--Fr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.66000078e+00 -6.79928150e-02 34 68 none Cutoff separation: 1.30427600e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.05602450e-05 ** NO ** 2nd-Deriv -1.63949151e-05 ** NO ** 3rd-Deriv 1.00463203e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.83000,13.04276] at 1122 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArFr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArFr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArFr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArFr.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ar--Ga ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.28000104e+00 -1.14543875e-01 31 62 none Cutoff separation: 8.12499501e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 8.26444100e-05 ** NO ** 2nd-Deriv -7.11735278e-05 ** NO ** 3rd-Deriv 6.99825917e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.14000,8.12500] at 699 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArGa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArGa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArGa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArGa.dat") ==> Suspected discontinuity encountered at r=1.16000052e+00 (|T^5| = 5.45027478e+00) ==> Suspected discontinuity encountered at r=1.17000052e+00 (|T^5| = 4.59464816e+00) ==> Suspected discontinuity encountered at r=1.18000052e+00 (|T^5| = 3.87544250e+00) ==> Suspected discontinuity encountered at r=1.19000052e+00 (|T^5| = 3.27739326e+00) ==> Suspected discontinuity encountered at r=1.20000052e+00 (|T^5| = 2.77289910e+00) ==> Suspected discontinuity encountered at r=1.21000052e+00 (|T^5| = 2.35047124e+00) ==> Suspected discontinuity encountered at r=1.22000052e+00 (|T^5| = 1.99477645e+00) ==> Suspected discontinuity encountered at r=1.23000052e+00 (|T^5| = 1.69479086e+00) ==> Suspected discontinuity encountered at r=1.24000052e+00 (|T^5| = 1.44299908e+00) ==> Suspected discontinuity encountered at r=1.25000052e+00 (|T^5| = 1.22827833e+00) ==> Suspected discontinuity encountered at r=1.26000052e+00 (|T^5| = 1.04910250e+00) ----------------------------------------------------------------------------------------------------- DIMER Ar--Gd ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.02000098e+00 -1.60888273e-01 34 68 none Cutoff separation: 1.07620600e+01 -7.37624941e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -7.37624941e-13 yes 1st-Deriv 8.76379854e-05 ** NO ** 2nd-Deriv -5.69787772e-05 ** NO ** 3rd-Deriv 4.23264609e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.51000,10.76206] at 926 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArGd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArGd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArGd.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArGd.dat") ==> Suspected discontinuity encountered at r=1.07300005e+01 (|T^5| = 1.44764992e+00) ----------------------------------------------------------------------------------------------------- DIMER Ar--Ge ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.26000438e+00 -1.82507033e-01 31 62 none Cutoff separation: 8.05372501e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.32846702e-04 ** NO ** 2nd-Deriv -1.15420262e-04 ** NO ** 3rd-Deriv 1.14493725e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.13000,8.05373] at 693 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArGe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArGe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArGe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArGe.dat") ==> Suspected discontinuity encountered at r=1.15000219e+00 (|T^5| = 9.28220579e+00) ==> Suspected discontinuity encountered at r=1.16000219e+00 (|T^5| = 7.81320841e+00) ==> Suspected discontinuity encountered at r=1.17000219e+00 (|T^5| = 6.58696535e+00) ==> Suspected discontinuity encountered at r=1.18000219e+00 (|T^5| = 5.55406618e+00) ==> Suspected discontinuity encountered at r=1.19000219e+00 (|T^5| = 4.69835600e+00) ==> Suspected discontinuity encountered at r=1.20000219e+00 (|T^5| = 3.97440905e+00) ==> Suspected discontinuity encountered at r=1.21000219e+00 (|T^5| = 3.36963067e+00) ==> Suspected discontinuity encountered at r=1.22000219e+00 (|T^5| = 2.85800001e+00) ==> Suspected discontinuity encountered at r=1.23000219e+00 (|T^5| = 2.43158083e+00) ==> Suspected discontinuity encountered at r=1.24000219e+00 (|T^5| = 2.06596647e+00) ==> Suspected discontinuity encountered at r=1.25000219e+00 (|T^5| = 1.76238942e+00) ==> Suspected discontinuity encountered at r=1.26000219e+00 (|T^5| = 1.50279789e+00) ==> Suspected discontinuity encountered at r=1.27000219e+00 (|T^5| = 1.28351034e+00) ==> Suspected discontinuity encountered at r=1.28000219e+00 (|T^5| = 1.09809225e+00) ----------------------------------------------------------------------------------------------------- DIMER Ar--H ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.37000253e+00 -2.34961632e-01 28 56 none Cutoff separation: 4.88212499e+00 -2.46361750e-12 26 28 none C u t o f f S m o o t h n e s s value continuous Energy -2.46361750e-12 yes 1st-Deriv 2.82134548e-04 ** NO ** 2nd-Deriv -4.04355656e-04 ** NO ** 3rd-Deriv 6.62138532e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [0.68500,4.88212] at 420 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArH.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArH.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArH.dat") ==> Suspected discontinuity encountered at r=7.05001266e-01 (|T^5| = 1.86907565e+01) ==> Suspected discontinuity encountered at r=7.15001266e-01 (|T^5| = 1.43216322e+01) ==> Suspected discontinuity encountered at r=7.25001266e-01 (|T^5| = 1.10142554e+01) ==> Suspected discontinuity encountered at r=7.35001266e-01 (|T^5| = 8.50101749e+00) ==> Suspected discontinuity encountered at r=7.45001266e-01 (|T^5| = 6.58411878e+00) ==> Suspected discontinuity encountered at r=7.55001266e-01 (|T^5| = 5.11675828e+00) ==> Suspected discontinuity encountered at r=7.65001266e-01 (|T^5| = 3.98954955e+00) ==> Suspected discontinuity encountered at r=7.75001266e-01 (|T^5| = 3.12066489e+00) ==> Suspected discontinuity encountered at r=7.85001266e-01 (|T^5| = 2.44866130e+00) ==> Suspected discontinuity encountered at r=7.95001266e-01 (|T^5| = 1.92723257e+00) ==> Suspected discontinuity encountered at r=8.05001266e-01 (|T^5| = 1.52135276e+00) ==> Suspected discontinuity encountered at r=8.15001266e-01 (|T^5| = 1.20443715e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArH.dat") ==> Suspected discontinuity encountered at r=7.05001266e-01 (|T^5| = 5.01197108e+02) ==> Suspected discontinuity encountered at r=7.15001266e-01 (|T^5| = 3.78696946e+02) ==> Suspected discontinuity encountered at r=7.25001266e-01 (|T^5| = 2.87245500e+02) ==> Suspected discontinuity encountered at r=7.35001266e-01 (|T^5| = 2.18705703e+02) ==> Suspected discontinuity encountered at r=7.45001266e-01 (|T^5| = 1.67126629e+02) ==> Suspected discontinuity encountered at r=7.55001266e-01 (|T^5| = 1.28172615e+02) ==> Suspected discontinuity encountered at r=7.65001266e-01 (|T^5| = 9.86367562e+01) ==> Suspected discontinuity encountered at r=7.75001266e-01 (|T^5| = 7.61674473e+01) ==> Suspected discontinuity encountered at r=7.85001266e-01 (|T^5| = 5.90073807e+01) ==> Suspected discontinuity encountered at r=7.95001266e-01 (|T^5| = 4.58638065e+01) ==> Suspected discontinuity encountered at r=8.05001266e-01 (|T^5| = 3.57572344e+01) ==> Suspected discontinuity encountered at r=8.15001266e-01 (|T^5| = 2.79643341e+01) ==> Suspected discontinuity encountered at r=8.25001266e-01 (|T^5| = 2.19345330e+01) ==> Suspected discontinuity encountered at r=8.35001266e-01 (|T^5| = 1.72554294e+01) ==> Suspected discontinuity encountered at r=8.45001266e-01 (|T^5| = 1.36123161e+01) ==> Suspected discontinuity encountered at r=8.55001266e-01 (|T^5| = 1.07691496e+01) ==> Suspected discontinuity encountered at r=8.65001266e-01 (|T^5| = 8.54192140e+00) ==> Suspected discontinuity encountered at r=8.75001266e-01 (|T^5| = 6.79403817e+00) ==> Suspected discontinuity encountered at r=8.85001266e-01 (|T^5| = 5.41723307e+00) ==> Suspected discontinuity encountered at r=8.95001266e-01 (|T^5| = 4.33085548e+00) ==> Suspected discontinuity encountered at r=9.05001266e-01 (|T^5| = 3.47019859e+00) ==> Suspected discontinuity encountered at r=9.15001266e-01 (|T^5| = 2.78812758e+00) ==> Suspected discontinuity encountered at r=9.25001266e-01 (|T^5| = 2.24475258e+00) ==> Suspected discontinuity encountered at r=9.35001266e-01 (|T^5| = 1.81174292e+00) ==> Suspected discontinuity encountered at r=9.45001266e-01 (|T^5| = 1.46553214e+00) ==> Suspected discontinuity encountered at r=9.55001266e-01 (|T^5| = 1.18808240e+00) ----------------------------------------------------------------------------------------------------- DIMER Ar--He ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.34000249e+00 -3.40807183e-03 28 56 none Cutoff separation: 4.77521500e+00 -4.73122958e-17 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -4.73122958e-17 yes 1st-Deriv 4.18393779e-06 ** NO ** 2nd-Deriv -6.13067699e-06 ** NO ** 3rd-Deriv 1.02638372e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [0.67000,4.77521] at 411 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArHe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArHe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArHe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArHe.dat") ==> Suspected discontinuity encountered at r=6.90001245e-01 (|T^5| = 8.54930279e+00) ==> Suspected discontinuity encountered at r=7.00001245e-01 (|T^5| = 6.42096126e+00) ==> Suspected discontinuity encountered at r=7.10001245e-01 (|T^5| = 4.84191262e+00) ==> Suspected discontinuity encountered at r=7.20001245e-01 (|T^5| = 3.66556910e+00) ==> Suspected discontinuity encountered at r=7.30001245e-01 (|T^5| = 2.78566713e+00) ==> Suspected discontinuity encountered at r=7.40001245e-01 (|T^5| = 2.12482740e+00) ==> Suspected discontinuity encountered at r=7.50001245e-01 (|T^5| = 1.62666376e+00) ==> Suspected discontinuity encountered at r=7.60001245e-01 (|T^5| = 1.24963901e+00) ----------------------------------------------------------------------------------------------------- DIMER Ar--Hf ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.81000516e+00 -2.03556724e-01 34 68 none Cutoff separation: 1.00137100e+01 -1.03957731e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.03957731e-12 yes 1st-Deriv 1.19167122e-04 ** NO ** 2nd-Deriv -8.32678956e-05 ** NO ** 3rd-Deriv 6.64778289e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.40500,10.01371] at 861 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArHf.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArHf.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArHf.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArHf.dat") ==> Suspected discontinuity encountered at r=1.42500258e+00 (|T^5| = 1.96738806e+00) ==> Suspected discontinuity encountered at r=1.43500258e+00 (|T^5| = 1.71468944e+00) ==> Suspected discontinuity encountered at r=1.44500258e+00 (|T^5| = 1.48918609e+00) ==> Suspected discontinuity encountered at r=1.45500258e+00 (|T^5| = 1.30068352e+00) ==> Suspected discontinuity encountered at r=1.46500258e+00 (|T^5| = 1.13390692e+00) ----------------------------------------------------------------------------------------------------- DIMER Ar--Hg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.38000118e+00 -2.36621999e-02 33 66 none Cutoff separation: 8.48135501e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.63551495e-05 ** NO ** 2nd-Deriv -1.34932721e-05 ** NO ** 3rd-Deriv 1.27099188e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.19000,8.48136] at 730 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArHg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArHg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArHg.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArHg.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ar--Ho ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.98000205e+00 -9.22363470e-02 34 68 none Cutoff separation: 1.06195100e+01 -8.47015464e-14 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -8.47015464e-14 yes 1st-Deriv 5.09170783e-05 ** NO ** 2nd-Deriv -3.35486574e-05 ** NO ** 3rd-Deriv 2.52560198e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.49000,10.61951] at 913 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArHo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArHo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArHo.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArHo.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ar--Hs ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.40000346e+00 -2.17477944e-01 33 66 none Cutoff separation: 8.55262500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.49067745e-04 ** NO ** 2nd-Deriv -1.21957258e-04 ** NO ** 3rd-Deriv 1.13975694e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.20000,8.55263] at 736 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArHs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArHs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArHs.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArHs.dat") ==> Suspected discontinuity encountered at r=1.22000173e+00 (|T^5| = 7.00866679e+00) ==> Suspected discontinuity encountered at r=1.23000173e+00 (|T^5| = 5.96010972e+00) ==> Suspected discontinuity encountered at r=1.24000173e+00 (|T^5| = 5.06654325e+00) ==> Suspected discontinuity encountered at r=1.25000173e+00 (|T^5| = 4.32138584e+00) ==> Suspected discontinuity encountered at r=1.26000173e+00 (|T^5| = 3.68372144e+00) ==> Suspected discontinuity encountered at r=1.27000173e+00 (|T^5| = 3.14837797e+00) ==> Suspected discontinuity encountered at r=1.28000173e+00 (|T^5| = 2.69134252e+00) ==> Suspected discontinuity encountered at r=1.29000173e+00 (|T^5| = 2.30537262e+00) ==> Suspected discontinuity encountered at r=1.30000173e+00 (|T^5| = 1.97611054e+00) ==> Suspected discontinuity encountered at r=1.31000173e+00 (|T^5| = 1.69634619e+00) ==> Suspected discontinuity encountered at r=1.32000173e+00 (|T^5| = 1.45687253e+00) ==> Suspected discontinuity encountered at r=1.33000173e+00 (|T^5| = 1.25458729e+00) ==> Suspected discontinuity encountered at r=1.34000173e+00 (|T^5| = 1.07939945e+00) ==> Suspected discontinuity encountered at r=8.52000173e+00 (|T^5| = 2.56452390e+00) ----------------------------------------------------------------------------------------------------- DIMER Ar--I ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.45000353e+00 -1.37763180e-01 32 64 none Cutoff separation: 8.73080500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 9.25010293e-05 ** NO ** 2nd-Deriv -7.41390431e-05 ** NO ** 3rd-Deriv 6.78531382e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.22500,8.73081] at 751 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArI.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArI.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArI.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArI.dat") ==> Suspected discontinuity encountered at r=1.24500176e+00 (|T^5| = 3.79434967e+00) ==> Suspected discontinuity encountered at r=1.25500176e+00 (|T^5| = 3.23803050e+00) ==> Suspected discontinuity encountered at r=1.26500176e+00 (|T^5| = 2.76292964e+00) ==> Suspected discontinuity encountered at r=1.27500176e+00 (|T^5| = 2.36007972e+00) ==> Suspected discontinuity encountered at r=1.28500176e+00 (|T^5| = 2.02176933e+00) ==> Suspected discontinuity encountered at r=1.29500176e+00 (|T^5| = 1.73133975e+00) ==> Suspected discontinuity encountered at r=1.30500176e+00 (|T^5| = 1.48496305e+00) ==> Suspected discontinuity encountered at r=1.31500176e+00 (|T^5| = 1.27569526e+00) ==> Suspected discontinuity encountered at r=1.32500176e+00 (|T^5| = 1.09703652e+00) ----------------------------------------------------------------------------------------------------- DIMER Ar--In ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.48000132e+00 -1.00012602e-01 32 64 none Cutoff separation: 8.83771000e+00 -1.13064126e-14 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.13064126e-14 yes 1st-Deriv 6.63408960e-05 ** NO ** 2nd-Deriv -5.25239928e-05 ** NO ** 3rd-Deriv 4.75129756e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.24000,8.83771] at 760 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArIn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArIn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArIn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArIn.dat") ==> Suspected discontinuity encountered at r=1.26000066e+00 (|T^5| = 2.51305978e+00) ==> Suspected discontinuity encountered at r=1.27000066e+00 (|T^5| = 2.14484449e+00) ==> Suspected discontinuity encountered at r=1.28000066e+00 (|T^5| = 1.83576187e+00) ==> Suspected discontinuity encountered at r=1.29000066e+00 (|T^5| = 1.57079110e+00) ==> Suspected discontinuity encountered at r=1.30000066e+00 (|T^5| = 1.34755502e+00) ==> Suspected discontinuity encountered at r=1.31000066e+00 (|T^5| = 1.15619479e+00) ----------------------------------------------------------------------------------------------------- DIMER Ar--Ir ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.47000019e+00 -2.13663073e-01 32 64 none Cutoff separation: 8.80206000e+00 -1.58692368e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.58692368e-13 yes 1st-Deriv 1.42303137e-04 ** NO ** 2nd-Deriv -1.13121797e-04 ** NO ** 3rd-Deriv 1.02743941e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.23500,8.80206] at 757 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArIr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArIr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArIr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArIr.dat") ==> Suspected discontinuity encountered at r=1.25500009e+00 (|T^5| = 5.53482838e+00) ==> Suspected discontinuity encountered at r=1.26500009e+00 (|T^5| = 4.72266034e+00) ==> Suspected discontinuity encountered at r=1.27500009e+00 (|T^5| = 4.03922324e+00) ==> Suspected discontinuity encountered at r=1.28500009e+00 (|T^5| = 3.45555297e+00) ==> Suspected discontinuity encountered at r=1.29500009e+00 (|T^5| = 2.95944721e+00) ==> Suspected discontinuity encountered at r=1.30500009e+00 (|T^5| = 2.54163588e+00) ==> Suspected discontinuity encountered at r=1.31500009e+00 (|T^5| = 2.17921717e+00) ==> Suspected discontinuity encountered at r=1.32500009e+00 (|T^5| = 1.87675945e+00) ==> Suspected discontinuity encountered at r=1.33500009e+00 (|T^5| = 1.61304072e+00) ==> Suspected discontinuity encountered at r=1.34500009e+00 (|T^5| = 1.39208379e+00) ==> Suspected discontinuity encountered at r=1.35500009e+00 (|T^5| = 1.19966681e+00) ==> Suspected discontinuity encountered at r=1.36500009e+00 (|T^5| = 1.03600548e+00) ----------------------------------------------------------------------------------------------------- DIMER Ar--K ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.09000332e+00 -8.24803881e-02 34 68 none Cutoff separation: 1.10115100e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 4.39106052e-05 ** NO ** 2nd-Deriv -2.79032222e-05 ** NO ** 3rd-Deriv 2.02511776e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.54500,11.01151] at 947 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArK.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArK.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArK.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArK.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ar--Kr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.22000544e+00 -1.46160306e-02 31 62 none Cutoff separation: 7.91118000e+00 -3.38142515e-14 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -3.38142515e-14 yes 1st-Deriv 1.08307411e-05 ** NO ** 2nd-Deriv -9.57928410e-06 ** NO ** 3rd-Deriv 9.68023778e-06 ** NO ** C o n t i n u i t y Checking continuity for r = [1.11000,7.91118] at 681 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArKr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArKr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArKr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArKr.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ar--La ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.13000226e+00 -1.75548196e-01 33 66 none Cutoff separation: 1.11540600e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 9.22628222e-05 ** NO ** 2nd-Deriv -5.78780618e-05 ** NO ** 3rd-Deriv 4.14741306e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.56500,11.15406] at 959 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArLa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArLa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArLa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArLa.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ar--Li ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.34000224e+00 -1.13760311e-01 32 64 none Cutoff separation: 8.33881000e+00 -2.04782385e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -2.04782385e-13 yes 1st-Deriv 7.99748110e-05 ** NO ** 2nd-Deriv -6.71066086e-05 ** NO ** 3rd-Deriv 6.43362090e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.17000,8.33881] at 717 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArLi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArLi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArLi.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArLi.dat") ==> Suspected discontinuity encountered at r=1.19000112e+00 (|T^5| = 4.44674072e+00) ==> Suspected discontinuity encountered at r=1.20000112e+00 (|T^5| = 3.75900728e+00) ==> Suspected discontinuity encountered at r=1.21000112e+00 (|T^5| = 3.19125397e+00) ==> Suspected discontinuity encountered at r=1.22000112e+00 (|T^5| = 2.70408204e+00) ==> Suspected discontinuity encountered at r=1.23000112e+00 (|T^5| = 2.30049978e+00) ==> Suspected discontinuity encountered at r=1.24000112e+00 (|T^5| = 1.95631228e+00) ==> Suspected discontinuity encountered at r=1.25000112e+00 (|T^5| = 1.66751769e+00) ==> Suspected discontinuity encountered at r=1.26000112e+00 (|T^5| = 1.42201731e+00) ==> Suspected discontinuity encountered at r=1.27000112e+00 (|T^5| = 1.21540928e+00) ==> Suspected discontinuity encountered at r=1.28000112e+00 (|T^5| = 1.03882412e+00) ----------------------------------------------------------------------------------------------------- DIMER Ar--Lr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.67000048e+00 -1.26103554e-01 32 64 none Cutoff separation: 9.51480999e+00 -5.62469640e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -5.62469640e-13 yes 1st-Deriv 7.76940696e-05 ** NO ** 2nd-Deriv -5.71352195e-05 ** NO ** 3rd-Deriv 4.80062770e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.33500,9.51481] at 818 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArLr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArLr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArLr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArLr.dat") ==> Suspected discontinuity encountered at r=1.35500024e+00 (|T^5| = 1.80363219e+00) ==> Suspected discontinuity encountered at r=1.36500024e+00 (|T^5| = 1.55801413e+00) ==> Suspected discontinuity encountered at r=1.37500024e+00 (|T^5| = 1.34592135e+00) ==> Suspected discontinuity encountered at r=1.38500024e+00 (|T^5| = 1.16596316e+00) ==> Suspected discontinuity encountered at r=1.39500024e+00 (|T^5| = 1.00882945e+00) ----------------------------------------------------------------------------------------------------- DIMER Ar--Lu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.93000197e+00 -1.32924814e-01 34 68 none Cutoff separation: 1.04413100e+01 -2.42845837e-14 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -2.42845837e-14 yes 1st-Deriv 7.46314645e-05 ** NO ** 2nd-Deriv -5.00130245e-05 ** NO ** 3rd-Deriv 3.82932620e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.46500,10.44131] at 898 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArLu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArLu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArLu.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArLu.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ar--Lv ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.81000516e+00 -1.45179259e-01 34 68 none Cutoff separation: 1.00137100e+01 -7.41439787e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -7.41439787e-13 yes 1st-Deriv 8.49915156e-05 ** NO ** 2nd-Deriv -5.93877281e-05 ** NO ** 3rd-Deriv 4.74128381e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.40500,10.01371] at 861 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArLv.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArLv.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArLv.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArLv.dat") ==> Suspected discontinuity encountered at r=1.42500258e+00 (|T^5| = 1.40334070e+00) ==> Suspected discontinuity encountered at r=1.43500258e+00 (|T^5| = 1.22303643e+00) ==> Suspected discontinuity encountered at r=1.44500258e+00 (|T^5| = 1.06184535e+00) ----------------------------------------------------------------------------------------------------- DIMER Ar--Mc ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.68000161e+00 -1.51914625e-01 32 64 none Cutoff separation: 9.55041000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 9.32500322e-05 ** NO ** 2nd-Deriv -6.83227258e-05 ** NO ** 3rd-Deriv 5.71691122e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.34000,9.55041] at 822 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArMc.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArMc.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArMc.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArMc.dat") ==> Suspected discontinuity encountered at r=1.36000081e+00 (|T^5| = 2.11350093e+00) ==> Suspected discontinuity encountered at r=1.37000081e+00 (|T^5| = 1.82295874e+00) ==> Suspected discontinuity encountered at r=1.38000081e+00 (|T^5| = 1.57878109e+00) ==> Suspected discontinuity encountered at r=1.39000081e+00 (|T^5| = 1.36638791e+00) ==> Suspected discontinuity encountered at r=1.40000081e+00 (|T^5| = 1.18475195e+00) ==> Suspected discontinuity encountered at r=1.41000081e+00 (|T^5| = 1.02746255e+00) ----------------------------------------------------------------------------------------------------- DIMER Ar--Md ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.79000289e+00 -7.60415909e-02 34 68 none Cutoff separation: 9.94240999e+00 -2.28653807e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -2.28653807e-13 yes 1st-Deriv 4.48364065e-05 ** NO ** 2nd-Deriv -3.15540620e-05 ** NO ** 3rd-Deriv 2.53721838e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.39500,9.94241] at 855 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArMd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArMd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArMd.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArMd.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ar--Mg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.47000018e+00 -3.11252561e-02 32 64 none Cutoff separation: 8.80206000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.07299227e-05 ** NO ** 2nd-Deriv -1.64792783e-05 ** NO ** 3rd-Deriv 1.49588799e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.23500,8.80206] at 757 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArMg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArMg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArMg.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArMg.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ar--Mn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.45000352e+00 -8.59993812e-02 32 64 none Cutoff separation: 8.73080499e+00 -3.10209744e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -3.10209744e-13 yes 1st-Deriv 5.77442736e-05 ** NO ** 2nd-Deriv -4.62775950e-05 ** NO ** 3rd-Deriv 4.23751002e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.22500,8.73080] at 751 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArMn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArMn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArMn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArMn.dat") ==> Suspected discontinuity encountered at r=1.24500176e+00 (|T^5| = 2.36913151e+00) ==> Suspected discontinuity encountered at r=1.25500176e+00 (|T^5| = 2.01999543e+00) ==> Suspected discontinuity encountered at r=1.26500176e+00 (|T^5| = 1.72505369e+00) ==> Suspected discontinuity encountered at r=1.27500176e+00 (|T^5| = 1.47444152e+00) ==> Suspected discontinuity encountered at r=1.28500176e+00 (|T^5| = 1.26056630e+00) ==> Suspected discontinuity encountered at r=1.29500176e+00 (|T^5| = 1.08191378e+00) ----------------------------------------------------------------------------------------------------- DIMER Ar--Mo ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.60000374e+00 -2.34885538e-01 32 64 none Cutoff separation: 9.26536000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.48613127e-04 ** NO ** 2nd-Deriv -1.12241375e-04 ** NO ** 3rd-Deriv 9.67944336e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.30000,9.26536] at 797 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArMo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArMo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArMo.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArMo.dat") ==> Suspected discontinuity encountered at r=1.32000187e+00 (|T^5| = 4.11049262e+00) ==> Suspected discontinuity encountered at r=1.33000187e+00 (|T^5| = 3.54516127e+00) ==> Suspected discontinuity encountered at r=1.34000187e+00 (|T^5| = 3.04567193e+00) ==> Suspected discontinuity encountered at r=1.35000187e+00 (|T^5| = 2.62925734e+00) ==> Suspected discontinuity encountered at r=1.36000187e+00 (|T^5| = 2.26983681e+00) ==> Suspected discontinuity encountered at r=1.37000187e+00 (|T^5| = 1.95982553e+00) ==> Suspected discontinuity encountered at r=1.38000187e+00 (|T^5| = 1.69647716e+00) ==> Suspected discontinuity encountered at r=1.39000187e+00 (|T^5| = 1.46796955e+00) ==> Suspected discontinuity encountered at r=1.40000187e+00 (|T^5| = 1.27323933e+00) ==> Suspected discontinuity encountered at r=1.41000187e+00 (|T^5| = 1.10465312e+00) ----------------------------------------------------------------------------------------------------- DIMER Ar--Mt ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.35000338e+00 -2.02698589e-01 32 64 none Cutoff separation: 8.37444501e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.41893487e-04 ** NO ** 2nd-Deriv -1.18559061e-04 ** NO ** 3rd-Deriv 1.13100879e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.17500,8.37445] at 720 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArMt.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArMt.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArMt.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArMt.dat") ==> Suspected discontinuity encountered at r=1.19500169e+00 (|T^5| = 7.66303340e+00) ==> Suspected discontinuity encountered at r=1.20500169e+00 (|T^5| = 6.49766178e+00) ==> Suspected discontinuity encountered at r=1.21500169e+00 (|T^5| = 5.50531611e+00) ==> Suspected discontinuity encountered at r=1.22500169e+00 (|T^5| = 4.67870679e+00) ==> Suspected discontinuity encountered at r=1.23500169e+00 (|T^5| = 3.97608191e+00) ==> Suspected discontinuity encountered at r=1.24500169e+00 (|T^5| = 3.38862850e+00) ==> Suspected discontinuity encountered at r=1.25500169e+00 (|T^5| = 2.88583075e+00) ==> Suspected discontinuity encountered at r=1.26500169e+00 (|T^5| = 2.46613204e+00) ==> Suspected discontinuity encountered at r=1.27500169e+00 (|T^5| = 2.10604046e+00) ==> Suspected discontinuity encountered at r=1.28500169e+00 (|T^5| = 1.80346348e+00) ==> Suspected discontinuity encountered at r=1.29500169e+00 (|T^5| = 1.54465734e+00) ==> Suspected discontinuity encountered at r=1.30500169e+00 (|T^5| = 1.32457196e+00) ==> Suspected discontinuity encountered at r=1.31500169e+00 (|T^5| = 1.13882659e+00) ----------------------------------------------------------------------------------------------------- DIMER Ar--N ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.77000479e+00 -3.46774326e-01 30 60 none Cutoff separation: 6.30755999e+00 -1.64171709e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.64171709e-12 yes 1st-Deriv 3.22297709e-04 ** NO ** 2nd-Deriv -3.57529575e-04 ** NO ** 3rd-Deriv 4.53152975e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [0.88500,6.30756] at 543 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArN.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArN.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArN.dat") ==> Suspected discontinuity encountered at r=9.05002396e-01 (|T^5| = 5.31084936e+00) ==> Suspected discontinuity encountered at r=9.15002396e-01 (|T^5| = 4.31384209e+00) ==> Suspected discontinuity encountered at r=9.25002396e-01 (|T^5| = 3.51189878e+00) ==> Suspected discontinuity encountered at r=9.35002396e-01 (|T^5| = 2.86532412e+00) ==> Suspected discontinuity encountered at r=9.45002396e-01 (|T^5| = 2.34283444e+00) ==> Suspected discontinuity encountered at r=9.55002396e-01 (|T^5| = 1.91965700e+00) ==> Suspected discontinuity encountered at r=9.65002396e-01 (|T^5| = 1.57616715e+00) ==> Suspected discontinuity encountered at r=9.75002396e-01 (|T^5| = 1.29675815e+00) ==> Suspected discontinuity encountered at r=9.85002396e-01 (|T^5| = 1.06898905e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArN.dat") ==> Suspected discontinuity encountered at r=9.05002396e-01 (|T^5| = 1.11027255e+02) ==> Suspected discontinuity encountered at r=9.15002396e-01 (|T^5| = 8.92143477e+01) ==> Suspected discontinuity encountered at r=9.25002396e-01 (|T^5| = 7.18442296e+01) ==> Suspected discontinuity encountered at r=9.35002396e-01 (|T^5| = 5.79916954e+01) ==> Suspected discontinuity encountered at r=9.45002396e-01 (|T^5| = 4.69224862e+01) ==> Suspected discontinuity encountered at r=9.55002396e-01 (|T^5| = 3.80418989e+01) ==> Suspected discontinuity encountered at r=9.65002396e-01 (|T^5| = 3.09179279e+01) ==> Suspected discontinuity encountered at r=9.75002396e-01 (|T^5| = 2.51730777e+01) ==> Suspected discontinuity encountered at r=9.85002396e-01 (|T^5| = 2.05451388e+01) ==> Suspected discontinuity encountered at r=9.95002396e-01 (|T^5| = 1.67995444e+01) ==> Suspected discontinuity encountered at r=1.00500240e+00 (|T^5| = 1.37633039e+01) ==> Suspected discontinuity encountered at r=1.01500240e+00 (|T^5| = 1.13011715e+01) ==> Suspected discontinuity encountered at r=1.02500240e+00 (|T^5| = 9.29304203e+00) ==> Suspected discontinuity encountered at r=1.03500240e+00 (|T^5| = 7.66094133e+00) ==> Suspected discontinuity encountered at r=1.04500240e+00 (|T^5| = 6.32312244e+00) ==> Suspected discontinuity encountered at r=1.05500240e+00 (|T^5| = 5.23043429e+00) ==> Suspected discontinuity encountered at r=1.06500240e+00 (|T^5| = 4.33454907e+00) ==> Suspected discontinuity encountered at r=1.07500240e+00 (|T^5| = 3.59688798e+00) ==> Suspected discontinuity encountered at r=1.08500240e+00 (|T^5| = 2.99129854e+00) ==> Suspected discontinuity encountered at r=1.09500240e+00 (|T^5| = 2.49090129e+00) ==> Suspected discontinuity encountered at r=1.10500240e+00 (|T^5| = 2.07858651e+00) ==> Suspected discontinuity encountered at r=1.11500240e+00 (|T^5| = 1.73613352e+00) ==> Suspected discontinuity encountered at r=1.12500240e+00 (|T^5| = 1.45364638e+00) ==> Suspected discontinuity encountered at r=1.13500240e+00 (|T^5| = 1.21803370e+00) ==> Suspected discontinuity encountered at r=1.14500240e+00 (|T^5| = 1.02281656e+00) ==> Suspected discontinuity encountered at r=6.27500240e+00 (|T^5| = 5.12229054e+00) ----------------------------------------------------------------------------------------------------- DIMER Ar--Na ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.72000055e+00 -9.53056915e-02 32 64 none Cutoff separation: 9.69296001e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 5.76409232e-05 ** NO ** 2nd-Deriv -4.16089592e-05 ** NO ** 3rd-Deriv 3.42993005e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.36000,9.69296] at 834 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArNa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArNa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArNa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArNa.dat") ==> Suspected discontinuity encountered at r=1.38000027e+00 (|T^5| = 1.18362264e+00) ==> Suspected discontinuity encountered at r=1.39000027e+00 (|T^5| = 1.02369791e+00) ----------------------------------------------------------------------------------------------------- DIMER Ar--Nb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.70000389e+00 -2.55095714e-01 32 64 none Cutoff separation: 9.62171001e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.55423514e-04 ** NO ** 2nd-Deriv -1.13029037e-04 ** NO ** 3rd-Deriv 9.38562240e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.35000,9.62171] at 828 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArNb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArNb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArNb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArNb.dat") ==> Suspected discontinuity encountered at r=1.37000194e+00 (|T^5| = 3.35063516e+00) ==> Suspected discontinuity encountered at r=1.38000194e+00 (|T^5| = 2.89335685e+00) ==> Suspected discontinuity encountered at r=1.39000194e+00 (|T^5| = 2.51430821e+00) ==> Suspected discontinuity encountered at r=1.40000194e+00 (|T^5| = 2.17079884e+00) ==> Suspected discontinuity encountered at r=1.41000194e+00 (|T^5| = 1.88815601e+00) ==> Suspected discontinuity encountered at r=1.42000194e+00 (|T^5| = 1.64007060e+00) ==> Suspected discontinuity encountered at r=1.43000194e+00 (|T^5| = 1.42188778e+00) ==> Suspected discontinuity encountered at r=1.44000194e+00 (|T^5| = 1.24376146e+00) ==> Suspected discontinuity encountered at r=1.45000194e+00 (|T^5| = 1.07648179e+00) ==> Suspected discontinuity encountered at r=9.59000194e+00 (|T^5| = 2.41597592e+00) ----------------------------------------------------------------------------------------------------- DIMER Ar--Nd ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.07000105e+00 -1.00522330e-01 34 68 none Cutoff separation: 1.09402600e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 5.38633656e-05 ** NO ** 2nd-Deriv -3.44497124e-05 ** NO ** 3rd-Deriv 2.51686869e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.53500,10.94026] at 941 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArNd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArNd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArNd.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArNd.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ar--Ne ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.64000124e+00 -6.70554493e-03 30 60 none Cutoff separation: 5.84429500e+00 -1.81290301e-14 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.81290301e-14 yes 1st-Deriv 6.72616602e-06 ** NO ** 2nd-Deriv -8.05288694e-06 ** NO ** 3rd-Deriv 1.10157405e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [0.82000,5.84429] at 503 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArNe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArNe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArNe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArNe.dat") ==> Suspected discontinuity encountered at r=8.40000619e-01 (|T^5| = 3.79088041e+00) ==> Suspected discontinuity encountered at r=8.50000619e-01 (|T^5| = 2.99498048e+00) ==> Suspected discontinuity encountered at r=8.60000619e-01 (|T^5| = 2.37273782e+00) ==> Suspected discontinuity encountered at r=8.70000619e-01 (|T^5| = 1.88491988e+00) ==> Suspected discontinuity encountered at r=8.80000619e-01 (|T^5| = 1.50114894e+00) ==> Suspected discontinuity encountered at r=8.90000619e-01 (|T^5| = 1.19872505e+00) ----------------------------------------------------------------------------------------------------- DIMER Ar--Nh ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.42000011e+00 -8.00206627e-02 33 66 none Cutoff separation: 8.62390000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 5.43953511e-05 ** NO ** 2nd-Deriv -4.41344893e-05 ** NO ** 3rd-Deriv 4.09064863e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.21000,8.62390] at 742 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArNh.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArNh.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArNh.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArNh.dat") ==> Suspected discontinuity encountered at r=1.23000006e+00 (|T^5| = 2.42296779e+00) ==> Suspected discontinuity encountered at r=1.24000006e+00 (|T^5| = 2.05944680e+00) ==> Suspected discontinuity encountered at r=1.25000006e+00 (|T^5| = 1.75653921e+00) ==> Suspected discontinuity encountered at r=1.26000006e+00 (|T^5| = 1.49774868e+00) ==> Suspected discontinuity encountered at r=1.27000006e+00 (|T^5| = 1.27940829e+00) ==> Suspected discontinuity encountered at r=1.28000006e+00 (|T^5| = 1.09433758e+00) ----------------------------------------------------------------------------------------------------- DIMER Ar--Ni ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.30000331e+00 -1.59972240e-01 32 64 none Cutoff separation: 8.19627000e+00 -1.48805366e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.48805366e-13 yes 1st-Deriv 1.14418158e-04 ** NO ** 2nd-Deriv -9.76775695e-05 ** NO ** 3rd-Deriv 9.52736591e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.15000,8.19627] at 705 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArNi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArNi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArNi.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArNi.dat") ==> Suspected discontinuity encountered at r=1.17000165e+00 (|T^5| = 7.12432544e+00) ==> Suspected discontinuity encountered at r=1.18000165e+00 (|T^5| = 6.01308384e+00) ==> Suspected discontinuity encountered at r=1.19000165e+00 (|T^5| = 5.08163708e+00) ==> Suspected discontinuity encountered at r=1.20000165e+00 (|T^5| = 4.30116446e+00) ==> Suspected discontinuity encountered at r=1.21000165e+00 (|T^5| = 3.64537191e+00) ==> Suspected discontinuity encountered at r=1.22000165e+00 (|T^5| = 3.09321001e+00) ==> Suspected discontinuity encountered at r=1.23000165e+00 (|T^5| = 2.63043970e+00) ==> Suspected discontinuity encountered at r=1.24000165e+00 (|T^5| = 2.23527736e+00) ==> Suspected discontinuity encountered at r=1.25000165e+00 (|T^5| = 1.90805083e+00) ==> Suspected discontinuity encountered at r=1.26000165e+00 (|T^5| = 1.62456015e+00) ==> Suspected discontinuity encountered at r=1.27000165e+00 (|T^5| = 1.39030613e+00) ==> Suspected discontinuity encountered at r=1.28000165e+00 (|T^5| = 1.18723925e+00) ==> Suspected discontinuity encountered at r=1.29000165e+00 (|T^5| = 1.01733870e+00) ----------------------------------------------------------------------------------------------------- DIMER Ar--No ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.82000069e+00 -3.80380841e-02 34 68 none Cutoff separation: 1.00493600e+01 -1.34583771e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.34583771e-13 yes 1st-Deriv 2.21890366e-05 ** NO ** 2nd-Deriv -1.54495628e-05 ** NO ** 3rd-Deriv 1.22905702e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.41000,10.04936] at 864 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArNo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArNo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArNo.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArNo.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ar--Np ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.96000538e+00 -1.89646046e-01 34 68 none Cutoff separation: 1.05482600e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.05396533e-04 ** NO ** 2nd-Deriv -6.99140697e-05 ** NO ** 3rd-Deriv 5.29781324e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.48000,10.54826] at 907 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArNp.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArNp.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArNp.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArNp.dat") ==> Suspected discontinuity encountered at r=1.50000269e+00 (|T^5| = 1.23050326e+00) ==> Suspected discontinuity encountered at r=1.51000269e+00 (|T^5| = 1.07896042e+00) ----------------------------------------------------------------------------------------------------- DIMER Ar--O ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.72000472e+00 -2.51402416e-01 30 60 none Cutoff separation: 6.12938500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.40448525e-04 ** NO ** 2nd-Deriv -2.74493927e-04 ** NO ** 3rd-Deriv 3.57821159e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [0.86000,6.12939] at 527 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArO.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArO.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArO.dat") ==> Suspected discontinuity encountered at r=8.80002360e-01 (|T^5| = 4.63714035e+00) ==> Suspected discontinuity encountered at r=8.90002360e-01 (|T^5| = 3.74462672e+00) ==> Suspected discontinuity encountered at r=9.00002360e-01 (|T^5| = 3.03109543e+00) ==> Suspected discontinuity encountered at r=9.10002360e-01 (|T^5| = 2.45922693e+00) ==> Suspected discontinuity encountered at r=9.20002360e-01 (|T^5| = 1.99979488e+00) ==> Suspected discontinuity encountered at r=9.30002360e-01 (|T^5| = 1.62981043e+00) ==> Suspected discontinuity encountered at r=9.40002360e-01 (|T^5| = 1.33117040e+00) ==> Suspected discontinuity encountered at r=9.50002360e-01 (|T^5| = 1.08956917e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArO.dat") ==> Suspected discontinuity encountered at r=8.80002360e-01 (|T^5| = 9.96933045e+01) ==> Suspected discontinuity encountered at r=8.90002360e-01 (|T^5| = 7.96066014e+01) ==> Suspected discontinuity encountered at r=9.00002360e-01 (|T^5| = 6.37264049e+01) ==> Suspected discontinuity encountered at r=9.10002360e-01 (|T^5| = 5.11361821e+01) ==> Suspected discontinuity encountered at r=9.20002360e-01 (|T^5| = 4.11356210e+01) ==> Suspected discontinuity encountered at r=9.30002360e-01 (|T^5| = 3.31647580e+01) ==> Suspected discontinuity encountered at r=9.40002360e-01 (|T^5| = 2.68028048e+01) ==> Suspected discontinuity encountered at r=9.50002360e-01 (|T^5| = 2.17073142e+01) ==> Suspected discontinuity encountered at r=9.60002360e-01 (|T^5| = 1.76219629e+01) ==> Suspected discontinuity encountered at r=9.70002360e-01 (|T^5| = 1.43328155e+01) ==> Suspected discontinuity encountered at r=9.80002360e-01 (|T^5| = 1.16856062e+01) ==> Suspected discontinuity encountered at r=9.90002360e-01 (|T^5| = 9.54507798e+00) ==> Suspected discontinuity encountered at r=1.00000236e+00 (|T^5| = 7.81207174e+00) ==> Suspected discontinuity encountered at r=1.01000236e+00 (|T^5| = 6.40842631e+00) ==> Suspected discontinuity encountered at r=1.02000236e+00 (|T^5| = 5.26496497e+00) ==> Suspected discontinuity encountered at r=1.03000236e+00 (|T^5| = 4.33495817e+00) ==> Suspected discontinuity encountered at r=1.04000236e+00 (|T^5| = 3.57578796e+00) ==> Suspected discontinuity encountered at r=1.05000236e+00 (|T^5| = 2.95488034e+00) ==> Suspected discontinuity encountered at r=1.06000236e+00 (|T^5| = 2.44590929e+00) ==> Suspected discontinuity encountered at r=1.07000236e+00 (|T^5| = 2.02886153e+00) ==> Suspected discontinuity encountered at r=1.08000236e+00 (|T^5| = 1.68476850e+00) ==> Suspected discontinuity encountered at r=1.09000236e+00 (|T^5| = 1.40276921e+00) ==> Suspected discontinuity encountered at r=1.10000236e+00 (|T^5| = 1.16861548e+00) ----------------------------------------------------------------------------------------------------- DIMER Ar--Og ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.63000154e+00 -1.54451764e-02 32 64 none Cutoff separation: 9.37226000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 9.66077332e-06 ** NO ** 2nd-Deriv -7.21253287e-06 ** NO ** 3rd-Deriv 6.15110624e-06 ** NO ** C o n t i n u i t y Checking continuity for r = [1.31500,9.37226] at 806 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArOg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArOg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArOg.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArOg.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ar--Os ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.50000360e+00 -2.29241885e-01 32 64 none Cutoff separation: 8.90901001e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.50842831e-04 ** NO ** 2nd-Deriv -1.18474237e-04 ** NO ** 3rd-Deriv 1.06235107e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.25000,8.90901] at 766 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArOs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArOs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArOs.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArOs.dat") ==> Suspected discontinuity encountered at r=1.27000180e+00 (|T^5| = 5.41899743e+00) ==> Suspected discontinuity encountered at r=1.28000180e+00 (|T^5| = 4.63148212e+00) ==> Suspected discontinuity encountered at r=1.29000180e+00 (|T^5| = 3.96511123e+00) ==> Suspected discontinuity encountered at r=1.30000180e+00 (|T^5| = 3.40054692e+00) ==> Suspected discontinuity encountered at r=1.31000180e+00 (|T^5| = 2.91987181e+00) ==> Suspected discontinuity encountered at r=1.32000180e+00 (|T^5| = 2.50723892e+00) ==> Suspected discontinuity encountered at r=1.33000180e+00 (|T^5| = 2.15707255e+00) ==> Suspected discontinuity encountered at r=1.34000180e+00 (|T^5| = 1.85877673e+00) ==> Suspected discontinuity encountered at r=1.35000180e+00 (|T^5| = 1.60225103e+00) ==> Suspected discontinuity encountered at r=1.36000180e+00 (|T^5| = 1.38211925e+00) ==> Suspected discontinuity encountered at r=1.37000180e+00 (|T^5| = 1.19621905e+00) ==> Suspected discontinuity encountered at r=1.38000180e+00 (|T^5| = 1.03250799e+00) ----------------------------------------------------------------------------------------------------- DIMER Ar--P ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.13000082e+00 -2.49038114e-01 31 62 none Cutoff separation: 7.59045501e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.92337001e-04 ** NO ** 2nd-Deriv -1.77306444e-04 ** NO ** 3rd-Deriv 1.86613504e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.06500,7.59046] at 653 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArP.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArP.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArP.dat") ==> Suspected discontinuity encountered at r=1.08500041e+00 (|T^5| = 1.13682722e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArP.dat") ==> Suspected discontinuity encountered at r=1.08500041e+00 (|T^5| = 1.98373638e+01) ==> Suspected discontinuity encountered at r=1.09500041e+00 (|T^5| = 1.65220985e+01) ==> Suspected discontinuity encountered at r=1.10500041e+00 (|T^5| = 1.37836172e+01) ==> Suspected discontinuity encountered at r=1.11500041e+00 (|T^5| = 1.15188281e+01) ==> Suspected discontinuity encountered at r=1.12500041e+00 (|T^5| = 9.64342235e+00) ==> Suspected discontinuity encountered at r=1.13500041e+00 (|T^5| = 8.07975301e+00) ==> Suspected discontinuity encountered at r=1.14500041e+00 (|T^5| = 6.78730249e+00) ==> Suspected discontinuity encountered at r=1.15500041e+00 (|T^5| = 5.70590045e+00) ==> Suspected discontinuity encountered at r=1.16500041e+00 (|T^5| = 4.80560701e+00) ==> Suspected discontinuity encountered at r=1.17500041e+00 (|T^5| = 4.05096529e+00) ==> Suspected discontinuity encountered at r=1.18500041e+00 (|T^5| = 3.42436770e+00) ==> Suspected discontinuity encountered at r=1.19500041e+00 (|T^5| = 2.89362761e+00) ==> Suspected discontinuity encountered at r=1.20500041e+00 (|T^5| = 2.45183489e+00) ==> Suspected discontinuity encountered at r=1.21500041e+00 (|T^5| = 2.07893772e+00) ==> Suspected discontinuity encountered at r=1.22500041e+00 (|T^5| = 1.76621536e+00) ==> Suspected discontinuity encountered at r=1.23500041e+00 (|T^5| = 1.50114759e+00) ==> Suspected discontinuity encountered at r=1.24500041e+00 (|T^5| = 1.27827769e+00) ==> Suspected discontinuity encountered at r=1.25500041e+00 (|T^5| = 1.09029365e+00) ----------------------------------------------------------------------------------------------------- DIMER Ar--Pa ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.05999991e+00 -1.20077865e-01 34 68 none Cutoff separation: 1.09046100e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 6.45525867e-05 ** NO ** 2nd-Deriv -4.14227129e-05 ** NO ** 3rd-Deriv 3.03565792e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.53000,10.90461] at 938 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArPa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArPa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArPa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArPa.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ar--Pb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.52000026e+00 -1.02909103e-01 32 64 none Cutoff separation: 8.98026000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 6.71781564e-05 ** NO ** 2nd-Deriv -5.23479175e-05 ** NO ** 3rd-Deriv 4.65768898e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.26000,8.98026] at 773 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArPb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArPb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArPb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArPb.dat") ==> Suspected discontinuity encountered at r=1.28000013e+00 (|T^5| = 2.28798577e+00) ==> Suspected discontinuity encountered at r=1.29000013e+00 (|T^5| = 1.95944158e+00) ==> Suspected discontinuity encountered at r=1.30000013e+00 (|T^5| = 1.68028048e+00) ==> Suspected discontinuity encountered at r=1.31000013e+00 (|T^5| = 1.44025605e+00) ==> Suspected discontinuity encountered at r=1.32000013e+00 (|T^5| = 1.24040882e+00) ==> Suspected discontinuity encountered at r=1.33000013e+00 (|T^5| = 1.06476185e+00) ----------------------------------------------------------------------------------------------------- DIMER Ar--Pd ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.45000353e+00 -1.30009239e-01 32 64 none Cutoff separation: 8.73080500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 8.72946594e-05 ** NO ** 2nd-Deriv -6.99626083e-05 ** NO ** 3rd-Deriv 6.40415831e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.22500,8.73081] at 751 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArPd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArPd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArPd.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArPd.dat") ==> Suspected discontinuity encountered at r=1.24500176e+00 (|T^5| = 3.58042618e+00) ==> Suspected discontinuity encountered at r=1.25500176e+00 (|T^5| = 3.05584175e+00) ==> Suspected discontinuity encountered at r=1.26500176e+00 (|T^5| = 2.60747847e+00) ==> Suspected discontinuity encountered at r=1.27500176e+00 (|T^5| = 2.22723055e+00) ==> Suspected discontinuity encountered at r=1.28500176e+00 (|T^5| = 1.90791899e+00) ==> Suspected discontinuity encountered at r=1.29500176e+00 (|T^5| = 1.63393951e+00) ==> Suspected discontinuity encountered at r=1.30500176e+00 (|T^5| = 1.40136065e+00) ==> Suspected discontinuity encountered at r=1.31500176e+00 (|T^5| = 1.20392599e+00) ==> Suspected discontinuity encountered at r=1.32500176e+00 (|T^5| = 1.03524148e+00) ----------------------------------------------------------------------------------------------------- DIMER Ar--Pm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.05000439e+00 -1.99904483e-01 34 68 none Cutoff separation: 1.08689600e+01 -3.59789780e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -3.59789780e-13 yes 1st-Deriv 1.07820848e-04 ** NO ** 2nd-Deriv -6.94114154e-05 ** NO ** 3rd-Deriv 5.10548677e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.52500,10.86896] at 935 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArPm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArPm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArPm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArPm.dat") ==> Suspected discontinuity encountered at r=1.54500219e+00 (|T^5| = 1.03289368e+00) ----------------------------------------------------------------------------------------------------- DIMER Ar--Po ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.46000466e+00 -1.53032375e-01 32 64 none Cutoff separation: 8.76644500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.02335800e-04 ** NO ** 2nd-Deriv -8.16822077e-05 ** NO ** 3rd-Deriv 7.44741028e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.23000,8.76645] at 754 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArPo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArPo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArPo.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArPo.dat") ==> Suspected discontinuity encountered at r=1.25000233e+00 (|T^5| = 4.08925527e+00) ==> Suspected discontinuity encountered at r=1.26000233e+00 (|T^5| = 3.48639520e+00) ==> Suspected discontinuity encountered at r=1.27000233e+00 (|T^5| = 2.97881685e+00) ==> Suspected discontinuity encountered at r=1.28000233e+00 (|T^5| = 2.54968587e+00) ==> Suspected discontinuity encountered at r=1.29000233e+00 (|T^5| = 2.17960372e+00) ==> Suspected discontinuity encountered at r=1.30000233e+00 (|T^5| = 1.87143617e+00) ==> Suspected discontinuity encountered at r=1.31000233e+00 (|T^5| = 1.60524878e+00) ==> Suspected discontinuity encountered at r=1.32000233e+00 (|T^5| = 1.37894774e+00) ==> Suspected discontinuity encountered at r=1.33000233e+00 (|T^5| = 1.18768045e+00) ==> Suspected discontinuity encountered at r=1.34000233e+00 (|T^5| = 1.02106330e+00) ----------------------------------------------------------------------------------------------------- DIMER Ar--Pr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.09000332e+00 -1.26573182e-01 34 68 none Cutoff separation: 1.10115100e+01 -2.58193532e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.58193532e-13 yes 1st-Deriv 6.73845905e-05 ** NO ** 2nd-Deriv -4.28183436e-05 ** NO ** 3rd-Deriv 3.10868860e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.54500,11.01151] at 947 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArPr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArPr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArPr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArPr.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ar--Pt ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.42000011e+00 -1.96757811e-01 33 66 none Cutoff separation: 8.62389999e+00 -9.25953487e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -9.25953487e-13 yes 1st-Deriv 1.33749349e-04 ** NO ** 2nd-Deriv -1.08518583e-04 ** NO ** 3rd-Deriv 1.00599224e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.21000,8.62390] at 742 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArPt.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArPt.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArPt.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArPt.dat") ==> Suspected discontinuity encountered at r=1.23000006e+00 (|T^5| = 5.95770424e+00) ==> Suspected discontinuity encountered at r=1.24000006e+00 (|T^5| = 5.06424474e+00) ==> Suspected discontinuity encountered at r=1.25000006e+00 (|T^5| = 4.31844086e+00) ==> Suspected discontinuity encountered at r=1.26000006e+00 (|T^5| = 3.68310851e+00) ==> Suspected discontinuity encountered at r=1.27000006e+00 (|T^5| = 3.14573541e+00) ==> Suspected discontinuity encountered at r=1.28000006e+00 (|T^5| = 2.69082644e+00) ==> Suspected discontinuity encountered at r=1.29000006e+00 (|T^5| = 2.30360898e+00) ==> Suspected discontinuity encountered at r=1.30000006e+00 (|T^5| = 1.97580465e+00) ==> Suspected discontinuity encountered at r=1.31000006e+00 (|T^5| = 1.69458342e+00) ==> Suspected discontinuity encountered at r=1.32000006e+00 (|T^5| = 1.45733382e+00) ==> Suspected discontinuity encountered at r=1.33000006e+00 (|T^5| = 1.25310295e+00) ==> Suspected discontinuity encountered at r=1.34000006e+00 (|T^5| = 1.07929204e+00) ----------------------------------------------------------------------------------------------------- DIMER Ar--Pu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.93000197e+00 -7.60415910e-02 34 68 none Cutoff separation: 1.04413100e+01 -4.88827864e-14 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -4.88827864e-14 yes 1st-Deriv 4.26940249e-05 ** NO ** 2nd-Deriv -2.86106849e-05 ** NO ** 3rd-Deriv 2.19062232e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.46500,10.44131] at 898 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArPu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArPu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArPu.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArPu.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ar--Ra ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.27000134e+00 -1.45197219e-01 33 66 none Cutoff separation: 1.16529600e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 7.30441271e-05 ** NO ** 2nd-Deriv -4.38608067e-05 ** NO ** 3rd-Deriv 3.00808795e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.63500,11.65296] at 1002 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArRa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArRa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArRa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArRa.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ar--Rb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.26000020e+00 -7.59811899e-02 33 66 none Cutoff separation: 1.16173100e+01 -1.13315336e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.13315336e-13 yes 1st-Deriv 3.83412405e-05 ** NO ** 2nd-Deriv -2.30928072e-05 ** NO ** 3rd-Deriv 1.58915183e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.63000,11.61731] at 999 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArRb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArRb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArRb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArRb.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ar--Re ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.57000033e+00 -2.33931462e-01 32 64 none Cutoff separation: 9.15846000e+00 -3.66897837e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -3.66897837e-13 yes 1st-Deriv 1.49735195e-04 ** NO ** 2nd-Deriv -1.14397779e-04 ** NO ** 3rd-Deriv 9.98595015e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.28500,9.15846] at 788 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArRe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArRe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArRe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArRe.dat") ==> Suspected discontinuity encountered at r=1.30500017e+00 (|T^5| = 4.47498982e+00) ==> Suspected discontinuity encountered at r=1.31500017e+00 (|T^5| = 3.84970412e+00) ==> Suspected discontinuity encountered at r=1.32500017e+00 (|T^5| = 3.30174950e+00) ==> Suspected discontinuity encountered at r=1.33500017e+00 (|T^5| = 2.84969675e+00) ==> Suspected discontinuity encountered at r=1.34500017e+00 (|T^5| = 2.44939659e+00) ==> Suspected discontinuity encountered at r=1.35500017e+00 (|T^5| = 2.11876870e+00) ==> Suspected discontinuity encountered at r=1.36500017e+00 (|T^5| = 1.82509100e+00) ==> Suspected discontinuity encountered at r=1.37500017e+00 (|T^5| = 1.58056438e+00) ==> Suspected discontinuity encountered at r=1.38500017e+00 (|T^5| = 1.36693087e+00) ==> Suspected discontinuity encountered at r=1.39500017e+00 (|T^5| = 1.18437118e+00) ==> Suspected discontinuity encountered at r=1.40500017e+00 (|T^5| = 1.02770714e+00) ----------------------------------------------------------------------------------------------------- DIMER Ar--Rf ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.63000154e+00 -1.93110865e-01 32 64 none Cutoff separation: 9.37226001e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.20788474e-04 ** NO ** 2nd-Deriv -9.01793753e-05 ** NO ** 3rd-Deriv 7.68740327e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.31500,9.37226] at 806 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArRf.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArRf.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArRf.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArRf.dat") ==> Suspected discontinuity encountered at r=1.33500077e+00 (|T^5| = 3.09630793e+00) ==> Suspected discontinuity encountered at r=1.34500077e+00 (|T^5| = 2.67138077e+00) ==> Suspected discontinuity encountered at r=1.35500077e+00 (|T^5| = 2.30639437e+00) ==> Suspected discontinuity encountered at r=1.36500077e+00 (|T^5| = 1.98599499e+00) ==> Suspected discontinuity encountered at r=1.37500077e+00 (|T^5| = 1.72366172e+00) ==> Suspected discontinuity encountered at r=1.38500077e+00 (|T^5| = 1.48756875e+00) ==> Suspected discontinuity encountered at r=1.39500077e+00 (|T^5| = 1.28892990e+00) ==> Suspected discontinuity encountered at r=1.40500077e+00 (|T^5| = 1.12057614e+00) ----------------------------------------------------------------------------------------------------- DIMER Ar--Rg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.26999990e+00 -1.59952973e-01 31 62 none Cutoff separation: 8.08936000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.15915507e-04 ** NO ** 2nd-Deriv -1.00263885e-04 ** NO ** 3rd-Deriv 9.90797938e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.13500,8.08936] at 696 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArRg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArRg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArRg.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArRg.dat") ==> Suspected discontinuity encountered at r=1.15499995e+00 (|T^5| = 7.86995382e+00) ==> Suspected discontinuity encountered at r=1.16499995e+00 (|T^5| = 6.62648929e+00) ==> Suspected discontinuity encountered at r=1.17499995e+00 (|T^5| = 5.58907116e+00) ==> Suspected discontinuity encountered at r=1.18499995e+00 (|T^5| = 4.72101929e+00) ==> Suspected discontinuity encountered at r=1.19499995e+00 (|T^5| = 3.99162127e+00) ==> Suspected discontinuity encountered at r=1.20499995e+00 (|T^5| = 3.38134613e+00) ==> Suspected discontinuity encountered at r=1.21499995e+00 (|T^5| = 2.86848395e+00) ==> Suspected discontinuity encountered at r=1.22499995e+00 (|T^5| = 2.43468642e+00) ==> Suspected discontinuity encountered at r=1.23499995e+00 (|T^5| = 2.07146207e+00) ==> Suspected discontinuity encountered at r=1.24499995e+00 (|T^5| = 1.76278913e+00) ==> Suspected discontinuity encountered at r=1.25499995e+00 (|T^5| = 1.50414924e+00) ==> Suspected discontinuity encountered at r=1.26499995e+00 (|T^5| = 1.28317308e+00) ==> Suspected discontinuity encountered at r=1.27499995e+00 (|T^5| = 1.09668047e+00) ----------------------------------------------------------------------------------------------------- DIMER Ar--Rh ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.48000132e+00 -1.72223260e-01 32 64 none Cutoff separation: 8.83771000e+00 -1.94698316e-14 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.94698316e-14 yes 1st-Deriv 1.14240057e-04 ** NO ** 2nd-Deriv -9.04471348e-05 ** NO ** 3rd-Deriv 8.18180851e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.24000,8.83771] at 760 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArRh.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArRh.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArRh.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArRh.dat") ==> Suspected discontinuity encountered at r=1.26000066e+00 (|T^5| = 4.32709164e+00) ==> Suspected discontinuity encountered at r=1.27000066e+00 (|T^5| = 3.69364579e+00) ==> Suspected discontinuity encountered at r=1.28000066e+00 (|T^5| = 3.16110621e+00) ==> Suspected discontinuity encountered at r=1.29000066e+00 (|T^5| = 2.70499075e+00) ==> Suspected discontinuity encountered at r=1.30000066e+00 (|T^5| = 2.32056937e+00) ==> Suspected discontinuity encountered at r=1.31000066e+00 (|T^5| = 1.99073917e+00) ==> Suspected discontinuity encountered at r=1.32000066e+00 (|T^5| = 1.71096586e+00) ==> Suspected discontinuity encountered at r=1.33000066e+00 (|T^5| = 1.47187514e+00) ==> Suspected discontinuity encountered at r=1.34000066e+00 (|T^5| = 1.26834032e+00) ==> Suspected discontinuity encountered at r=1.35000066e+00 (|T^5| = 1.09198674e+00) ----------------------------------------------------------------------------------------------------- DIMER Ar--Rn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.56000481e+00 -1.62806369e-02 32 64 none Cutoff separation: 9.12280999e+00 -8.30660512e-14 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -8.30660512e-14 yes 1st-Deriv 1.04618629e-05 ** NO ** 2nd-Deriv -8.02410388e-06 ** NO ** 3rd-Deriv 7.03172948e-06 ** NO ** C o n t i n u i t y Checking continuity for r = [1.28000,9.12281] at 785 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArRn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArRn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArRn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArRn.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ar--Ru ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.52000026e+00 -1.55517316e-01 32 64 none Cutoff separation: 8.98025999e+00 -6.04560699e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -6.04560699e-13 yes 1st-Deriv 1.01520383e-04 ** NO ** 2nd-Deriv -7.91007290e-05 ** NO ** 3rd-Deriv 7.04183456e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.26000,8.98026] at 773 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArRu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArRu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArRu.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArRu.dat") ==> Suspected discontinuity encountered at r=1.28000013e+00 (|T^5| = 3.45777949e+00) ==> Suspected discontinuity encountered at r=1.29000013e+00 (|T^5| = 2.96089860e+00) ==> Suspected discontinuity encountered at r=1.30000013e+00 (|T^5| = 2.53915060e+00) ==> Suspected discontinuity encountered at r=1.31000013e+00 (|T^5| = 2.17696578e+00) ==> Suspected discontinuity encountered at r=1.32000013e+00 (|T^5| = 1.87417500e+00) ==> Suspected discontinuity encountered at r=1.33000013e+00 (|T^5| = 1.60921941e+00) ==> Suspected discontinuity encountered at r=1.34000013e+00 (|T^5| = 1.38760314e+00) ==> Suspected discontinuity encountered at r=1.35000013e+00 (|T^5| = 1.19668858e+00) ==> Suspected discontinuity encountered at r=1.36000013e+00 (|T^5| = 1.03100861e+00) ----------------------------------------------------------------------------------------------------- DIMER Ar--S ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.11000416e+00 -2.32094410e-01 31 62 none Cutoff separation: 7.51918500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.80951595e-04 ** NO ** 2nd-Deriv -1.68391718e-04 ** NO ** 3rd-Deriv 1.78989137e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.05500,7.51919] at 647 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArS.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArS.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArS.dat") ==> Suspected discontinuity encountered at r=1.07500208e+00 (|T^5| = 1.12726760e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArS.dat") ==> Suspected discontinuity encountered at r=1.07500208e+00 (|T^5| = 1.98549053e+01) ==> Suspected discontinuity encountered at r=1.08500208e+00 (|T^5| = 1.65073505e+01) ==> Suspected discontinuity encountered at r=1.09500208e+00 (|T^5| = 1.37464311e+01) ==> Suspected discontinuity encountered at r=1.10500208e+00 (|T^5| = 1.14747251e+01) ==> Suspected discontinuity encountered at r=1.11500208e+00 (|T^5| = 9.58257808e+00) ==> Suspected discontinuity encountered at r=1.12500208e+00 (|T^5| = 8.02586788e+00) ==> Suspected discontinuity encountered at r=1.13500208e+00 (|T^5| = 6.72352741e+00) ==> Suspected discontinuity encountered at r=1.14500208e+00 (|T^5| = 5.64842762e+00) ==> Suspected discontinuity encountered at r=1.15500208e+00 (|T^5| = 4.74748539e+00) ==> Suspected discontinuity encountered at r=1.16500208e+00 (|T^5| = 3.99969872e+00) ==> Suspected discontinuity encountered at r=1.17500208e+00 (|T^5| = 3.37103623e+00) ==> Suspected discontinuity encountered at r=1.18500208e+00 (|T^5| = 2.84908772e+00) ==> Suspected discontinuity encountered at r=1.19500208e+00 (|T^5| = 2.40839278e+00) ==> Suspected discontinuity encountered at r=1.20500208e+00 (|T^5| = 2.03991858e+00) ==> Suspected discontinuity encountered at r=1.21500208e+00 (|T^5| = 1.73052790e+00) ==> Suspected discontinuity encountered at r=1.22500208e+00 (|T^5| = 1.46922752e+00) ==> Suspected discontinuity encountered at r=1.23500208e+00 (|T^5| = 1.24901066e+00) ==> Suspected discontinuity encountered at r=1.24500208e+00 (|T^5| = 1.06464700e+00) ----------------------------------------------------------------------------------------------------- DIMER Ar--Sb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.45000353e+00 -1.95127542e-01 32 64 none Cutoff separation: 8.73080500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.31018306e-04 ** NO ** 2nd-Deriv -1.05010419e-04 ** NO ** 3rd-Deriv 9.61070735e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.22500,8.73081] at 751 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArSb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArSb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArSb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArSb.dat") ==> Suspected discontinuity encountered at r=1.24500176e+00 (|T^5| = 5.37342277e+00) ==> Suspected discontinuity encountered at r=1.25500176e+00 (|T^5| = 4.58693095e+00) ==> Suspected discontinuity encountered at r=1.26500176e+00 (|T^5| = 3.91278127e+00) ==> Suspected discontinuity encountered at r=1.27500176e+00 (|T^5| = 3.34362139e+00) ==> Suspected discontinuity encountered at r=1.28500176e+00 (|T^5| = 2.86289568e+00) ==> Suspected discontinuity encountered at r=1.29500176e+00 (|T^5| = 2.45268736e+00) ==> Suspected discontinuity encountered at r=1.30500176e+00 (|T^5| = 2.10313769e+00) ==> Suspected discontinuity encountered at r=1.31500176e+00 (|T^5| = 1.80699842e+00) ==> Suspected discontinuity encountered at r=1.32500176e+00 (|T^5| = 1.55370306e+00) ==> Suspected discontinuity encountered at r=1.33500176e+00 (|T^5| = 1.33610845e+00) ==> Suspected discontinuity encountered at r=1.34500176e+00 (|T^5| = 1.15350640e+00) ----------------------------------------------------------------------------------------------------- DIMER Ar--Sc ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.76000509e+00 -1.42661723e-01 32 64 none Cutoff separation: 9.83551001e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 8.50318568e-05 ** NO ** 2nd-Deriv -6.04918719e-05 ** NO ** 3rd-Deriv 4.91421459e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.38000,9.83551] at 846 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArSc.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArSc.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArSc.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArSc.dat") ==> Suspected discontinuity encountered at r=1.40000255e+00 (|T^5| = 1.58402516e+00) ==> Suspected discontinuity encountered at r=1.41000255e+00 (|T^5| = 1.37349102e+00) ==> Suspected discontinuity encountered at r=1.42000255e+00 (|T^5| = 1.19378061e+00) ==> Suspected discontinuity encountered at r=1.43000255e+00 (|T^5| = 1.03661148e+00) ----------------------------------------------------------------------------------------------------- DIMER Ar--Se ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.26000438e+00 -2.04339860e-01 31 62 none Cutoff separation: 8.05372501e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.48738797e-04 ** NO ** 2nd-Deriv -1.29227678e-04 ** NO ** 3rd-Deriv 1.28190303e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.13000,8.05373] at 693 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArSe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArSe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArSe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArSe.dat") ==> Suspected discontinuity encountered at r=1.15000219e+00 (|T^5| = 1.03929382e+01) ==> Suspected discontinuity encountered at r=1.16000219e+00 (|T^5| = 8.74753742e+00) ==> Suspected discontinuity encountered at r=1.17000219e+00 (|T^5| = 7.37528730e+00) ==> Suspected discontinuity encountered at r=1.18000219e+00 (|T^5| = 6.21829006e+00) ==> Suspected discontinuity encountered at r=1.19000219e+00 (|T^5| = 5.26042838e+00) ==> Suspected discontinuity encountered at r=1.20000219e+00 (|T^5| = 4.44983836e+00) ==> Suspected discontinuity encountered at r=1.21000219e+00 (|T^5| = 3.77277347e+00) ==> Suspected discontinuity encountered at r=1.22000219e+00 (|T^5| = 3.19989348e+00) ==> Suspected discontinuity encountered at r=1.23000219e+00 (|T^5| = 2.72244351e+00) ==> Suspected discontinuity encountered at r=1.24000219e+00 (|T^5| = 2.31314562e+00) ==> Suspected discontinuity encountered at r=1.25000219e+00 (|T^5| = 1.97320213e+00) ==> Suspected discontinuity encountered at r=1.26000219e+00 (|T^5| = 1.68250946e+00) ==> Suspected discontinuity encountered at r=1.27000219e+00 (|T^5| = 1.43720655e+00) ==> Suspected discontinuity encountered at r=1.28000219e+00 (|T^5| = 1.22926582e+00) ==> Suspected discontinuity encountered at r=1.29000219e+00 (|T^5| = 1.05257975e+00) ----------------------------------------------------------------------------------------------------- DIMER Ar--Sg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.49000246e+00 -2.75973039e-01 32 64 none Cutoff separation: 8.87336000e+00 -3.54215355e-14 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -3.54215355e-14 yes 1st-Deriv 1.82323210e-04 ** NO ** 2nd-Deriv -1.43770573e-04 ** NO ** 3rd-Deriv 1.29531725e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.24500,8.87336] at 763 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArSg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArSg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArSg.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArSg.dat") ==> Suspected discontinuity encountered at r=1.26500123e+00 (|T^5| = 6.72415711e+00) ==> Suspected discontinuity encountered at r=1.27500123e+00 (|T^5| = 5.74416672e+00) ==> Suspected discontinuity encountered at r=1.28500123e+00 (|T^5| = 4.91739866e+00) ==> Suspected discontinuity encountered at r=1.29500123e+00 (|T^5| = 4.21202251e+00) ==> Suspected discontinuity encountered at r=1.30500123e+00 (|T^5| = 3.61519668e+00) ==> Suspected discontinuity encountered at r=1.31500123e+00 (|T^5| = 3.10278481e+00) ==> Suspected discontinuity encountered at r=1.32500123e+00 (|T^5| = 2.66809144e+00) ==> Suspected discontinuity encountered at r=1.33500123e+00 (|T^5| = 2.29698292e+00) ==> Suspected discontinuity encountered at r=1.34500123e+00 (|T^5| = 1.98072866e+00) ==> Suspected discontinuity encountered at r=1.35500123e+00 (|T^5| = 1.70560412e+00) ==> Suspected discontinuity encountered at r=1.36500123e+00 (|T^5| = 1.47585387e+00) ==> Suspected discontinuity encountered at r=1.37500123e+00 (|T^5| = 1.27464619e+00) ==> Suspected discontinuity encountered at r=1.38500123e+00 (|T^5| = 1.10323267e+00) ----------------------------------------------------------------------------------------------------- DIMER Ar--Si ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.17000537e+00 -1.97826700e-01 31 62 none Cutoff separation: 7.73300000e+00 -7.15071177e-14 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -7.15071177e-14 yes 1st-Deriv 1.49970915e-04 ** NO ** 2nd-Deriv -1.35698541e-04 ** NO ** 3rd-Deriv 1.40288288e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.08500,7.73300] at 665 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArSi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArSi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArSi.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArSi.dat") ==> Suspected discontinuity encountered at r=1.10500268e+00 (|T^5| = 1.36895871e+01) ==> Suspected discontinuity encountered at r=1.11500268e+00 (|T^5| = 1.14364837e+01) ==> Suspected discontinuity encountered at r=1.12500268e+00 (|T^5| = 9.57876486e+00) ==> Suspected discontinuity encountered at r=1.13500268e+00 (|T^5| = 8.02564063e+00) ==> Suspected discontinuity encountered at r=1.14500268e+00 (|T^5| = 6.73923099e+00) ==> Suspected discontinuity encountered at r=1.15500268e+00 (|T^5| = 5.66682841e+00) ==> Suspected discontinuity encountered at r=1.16500268e+00 (|T^5| = 4.77326598e+00) ==> Suspected discontinuity encountered at r=1.17500268e+00 (|T^5| = 4.02309031e+00) ==> Suspected discontinuity encountered at r=1.18500268e+00 (|T^5| = 3.40126061e+00) ==> Suspected discontinuity encountered at r=1.19500268e+00 (|T^5| = 2.87304815e+00) ==> Suspected discontinuity encountered at r=1.20500268e+00 (|T^5| = 2.43603821e+00) ==> Suspected discontinuity encountered at r=1.21500268e+00 (|T^5| = 2.06444468e+00) ==> Suspected discontinuity encountered at r=1.22500268e+00 (|T^5| = 1.75377855e+00) ==> Suspected discontinuity encountered at r=1.23500268e+00 (|T^5| = 1.49143978e+00) ==> Suspected discontinuity encountered at r=1.24500268e+00 (|T^5| = 1.26953323e+00) ==> Suspected discontinuity encountered at r=1.25500268e+00 (|T^5| = 1.08267048e+00) ----------------------------------------------------------------------------------------------------- DIMER Ar--Sm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.04000325e+00 -8.01548749e-02 34 68 none Cutoff separation: 1.08333100e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 4.33749903e-05 ** NO ** 2nd-Deriv -2.80152618e-05 ** NO ** 3rd-Deriv 2.06735562e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.52000,10.83331] at 932 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArSm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArSm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArSm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArSm.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ar--Sn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.45000353e+00 -1.53074262e-01 32 64 none Cutoff separation: 8.73080500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.02781649e-04 ** NO ** 2nd-Deriv -8.23789005e-05 ** NO ** 3rd-Deriv 7.53943764e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.22500,8.73081] at 751 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArSn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArSn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArSn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArSn.dat") ==> Suspected discontinuity encountered at r=1.24500176e+00 (|T^5| = 4.21563016e+00) ==> Suspected discontinuity encountered at r=1.25500176e+00 (|T^5| = 3.59837044e+00) ==> Suspected discontinuity encountered at r=1.26500176e+00 (|T^5| = 3.06952409e+00) ==> Suspected discontinuity encountered at r=1.27500176e+00 (|T^5| = 2.62280562e+00) ==> Suspected discontinuity encountered at r=1.28500176e+00 (|T^5| = 2.24619628e+00) ==> Suspected discontinuity encountered at r=1.29500176e+00 (|T^5| = 1.92383927e+00) ==> Suspected discontinuity encountered at r=1.30500176e+00 (|T^5| = 1.65002633e+00) ==> Suspected discontinuity encountered at r=1.31500176e+00 (|T^5| = 1.41744299e+00) ==> Suspected discontinuity encountered at r=1.32500176e+00 (|T^5| = 1.21903081e+00) ==> Suspected discontinuity encountered at r=1.33500176e+00 (|T^5| = 1.04794472e+00) ----------------------------------------------------------------------------------------------------- DIMER Ar--Sr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.01000546e+00 -4.06338358e-02 34 68 none Cutoff separation: 1.07264100e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.22077180e-05 ** NO ** 2nd-Deriv -1.44872624e-05 ** NO ** 3rd-Deriv 1.07931465e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.50500,10.72641] at 923 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArSr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArSr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArSr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArSr.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ar--Ta ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.76000509e+00 -2.22165365e-01 32 64 none Cutoff separation: 9.83551001e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.32419076e-04 ** NO ** 2nd-Deriv -9.42032560e-05 ** NO ** 3rd-Deriv 7.65284658e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.38000,9.83551] at 846 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArTa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArTa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArTa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArTa.dat") ==> Suspected discontinuity encountered at r=1.40000255e+00 (|T^5| = 2.46676753e+00) ==> Suspected discontinuity encountered at r=1.41000255e+00 (|T^5| = 2.13885622e+00) ==> Suspected discontinuity encountered at r=1.42000255e+00 (|T^5| = 1.85924308e+00) ==> Suspected discontinuity encountered at r=1.43000255e+00 (|T^5| = 1.61421513e+00) ==> Suspected discontinuity encountered at r=1.44000255e+00 (|T^5| = 1.40647563e+00) ==> Suspected discontinuity encountered at r=1.45000255e+00 (|T^5| = 1.22570212e+00) ==> Suspected discontinuity encountered at r=1.46000255e+00 (|T^5| = 1.06574674e+00) ----------------------------------------------------------------------------------------------------- DIMER Ar--Tb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.00000432e+00 -1.31378017e-01 34 68 none Cutoff separation: 1.06907600e+01 -4.20427582e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -4.20427582e-13 yes 1st-Deriv 7.20422520e-05 ** NO ** 2nd-Deriv -4.71514274e-05 ** NO ** 3rd-Deriv 3.52598535e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.50000,10.69076] at 920 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArTb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArTb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArTb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArTb.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ar--Tc ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.53000140e+00 -2.04183537e-01 32 64 none Cutoff separation: 9.01590999e+00 -6.84961094e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -6.84961094e-13 yes 1st-Deriv 1.32761352e-04 ** NO ** 2nd-Deriv -1.03033452e-04 ** NO ** 3rd-Deriv 9.13614402e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.26500,9.01591] at 776 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArTc.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArTc.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArTc.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArTc.dat") ==> Suspected discontinuity encountered at r=1.28500070e+00 (|T^5| = 4.40383667e+00) ==> Suspected discontinuity encountered at r=1.29500070e+00 (|T^5| = 3.77476233e+00) ==> Suspected discontinuity encountered at r=1.30500070e+00 (|T^5| = 3.23806780e+00) ==> Suspected discontinuity encountered at r=1.31500070e+00 (|T^5| = 2.77969459e+00) ==> Suspected discontinuity encountered at r=1.32500070e+00 (|T^5| = 2.38930461e+00) ==> Suspected discontinuity encountered at r=1.33500070e+00 (|T^5| = 2.06068553e+00) ==> Suspected discontinuity encountered at r=1.34500070e+00 (|T^5| = 1.77041715e+00) ==> Suspected discontinuity encountered at r=1.35500070e+00 (|T^5| = 1.53133495e+00) ==> Suspected discontinuity encountered at r=1.36500070e+00 (|T^5| = 1.32106334e+00) ==> Suspected discontinuity encountered at r=1.37500070e+00 (|T^5| = 1.14058589e+00) ==> Suspected discontinuity encountered at r=8.98500070e+00 (|T^5| = 1.18233295e+00) ----------------------------------------------------------------------------------------------------- DIMER Ar--Te ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.44000238e+00 -1.80110755e-01 32 64 none Cutoff separation: 8.69516999e+00 -9.53362470e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -9.53362470e-13 yes 1st-Deriv 1.21430553e-04 ** NO ** 2nd-Deriv -9.77160817e-05 ** NO ** 3rd-Deriv 8.98425794e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.22000,8.69517] at 748 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArTe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArTe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArTe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArTe.dat") ==> Suspected discontinuity encountered at r=1.24000119e+00 (|T^5| = 5.12102918e+00) ==> Suspected discontinuity encountered at r=1.25000119e+00 (|T^5| = 4.36058741e+00) ==> Suspected discontinuity encountered at r=1.26000119e+00 (|T^5| = 3.72329366e+00) ==> Suspected discontinuity encountered at r=1.27000119e+00 (|T^5| = 3.17817705e+00) ==> Suspected discontinuity encountered at r=1.28000119e+00 (|T^5| = 2.71850800e+00) ==> Suspected discontinuity encountered at r=1.29000119e+00 (|T^5| = 2.32834180e+00) ==> Suspected discontinuity encountered at r=1.30000119e+00 (|T^5| = 1.99584446e+00) ==> Suspected discontinuity encountered at r=1.31000119e+00 (|T^5| = 1.71297033e+00) ==> Suspected discontinuity encountered at r=1.32000119e+00 (|T^5| = 1.47188685e+00) ==> Suspected discontinuity encountered at r=1.33000119e+00 (|T^5| = 1.26648475e+00) ==> Suspected discontinuity encountered at r=1.34000119e+00 (|T^5| = 1.09064595e+00) ----------------------------------------------------------------------------------------------------- DIMER Ar--Th ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.12000113e+00 -1.68870900e-01 33 66 none Cutoff separation: 1.11184100e+01 -1.64131946e-15 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.64131946e-15 yes 1st-Deriv 8.90385093e-05 ** NO ** 2nd-Deriv -5.60339634e-05 ** NO ** 3rd-Deriv 4.02905228e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.56000,11.11841] at 956 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArTh.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArTh.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArTh.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArTh.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ar--Ti ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.66000495e+00 -1.20628776e-01 32 64 none Cutoff separation: 9.47915999e+00 -6.49470332e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -6.49470332e-13 yes 1st-Deriv 7.46019149e-05 ** NO ** 2nd-Deriv -5.50676151e-05 ** NO ** 3rd-Deriv 4.64430405e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.33000,9.47916] at 815 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArTi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArTi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArTi.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArTi.dat") ==> Suspected discontinuity encountered at r=1.35000247e+00 (|T^5| = 1.77662023e+00) ==> Suspected discontinuity encountered at r=1.36000247e+00 (|T^5| = 1.53276639e+00) ==> Suspected discontinuity encountered at r=1.37000247e+00 (|T^5| = 1.32277436e+00) ==> Suspected discontinuity encountered at r=1.38000247e+00 (|T^5| = 1.14652125e+00) ----------------------------------------------------------------------------------------------------- DIMER Ar--Tl ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.51000473e+00 -8.43491830e-02 32 64 none Cutoff separation: 8.94461000e+00 -8.48801010e-14 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -8.48801010e-14 yes 1st-Deriv 5.52830021e-05 ** NO ** 2nd-Deriv -4.32460409e-05 ** NO ** 3rd-Deriv 3.86526424e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.25500,8.94461] at 769 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArTl.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArTl.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArTl.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArTl.dat") ==> Suspected discontinuity encountered at r=1.27500237e+00 (|T^5| = 1.93187422e+00) ==> Suspected discontinuity encountered at r=1.28500237e+00 (|T^5| = 1.65452923e+00) ==> Suspected discontinuity encountered at r=1.29500237e+00 (|T^5| = 1.41775437e+00) ==> Suspected discontinuity encountered at r=1.30500237e+00 (|T^5| = 1.21536461e+00) ==> Suspected discontinuity encountered at r=1.31500237e+00 (|T^5| = 1.04435760e+00) ----------------------------------------------------------------------------------------------------- DIMER Ar--Tm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.96000538e+00 -8.01548762e-02 34 68 none Cutoff separation: 1.05482600e+01 -3.96043373e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -3.96043373e-13 yes 1st-Deriv 4.45463913e-05 ** NO ** 2nd-Deriv -2.95493444e-05 ** NO ** 3rd-Deriv 2.23955260e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.48000,10.54826] at 907 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArTm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArTm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArTm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArTm.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ar--Ts ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.71000502e+00 -1.23986863e-01 32 64 none Cutoff separation: 9.65736000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 7.52628268e-05 ** NO ** 2nd-Deriv -5.45319365e-05 ** NO ** 3rd-Deriv 4.51293690e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.35500,9.65736] at 831 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArTs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArTs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArTs.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArTs.dat") ==> Suspected discontinuity encountered at r=1.37500251e+00 (|T^5| = 1.58237717e+00) ==> Suspected discontinuity encountered at r=1.38500251e+00 (|T^5| = 1.37087130e+00) ==> Suspected discontinuity encountered at r=1.39500251e+00 (|T^5| = 1.18471321e+00) ==> Suspected discontinuity encountered at r=1.40500251e+00 (|T^5| = 1.03112137e+00) ==> Suspected discontinuity encountered at r=9.62500251e+00 (|T^5| = 1.60923623e+00) ----------------------------------------------------------------------------------------------------- DIMER Ar--U ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.02000098e+00 -9.53638548e-02 34 68 none Cutoff separation: 1.07620600e+01 -1.15982067e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.15982067e-13 yes 1st-Deriv 5.19459619e-05 ** NO ** 2nd-Deriv -3.37732249e-05 ** NO ** 3rd-Deriv 2.50883074e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.51000,10.76206] at 926 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArU.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArU.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArU.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArU.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ar--V ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.59000261e+00 -1.84214205e-01 32 64 none Cutoff separation: 9.22971000e+00 -3.38897476e-14 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -3.38897476e-14 yes 1st-Deriv 1.17004156e-04 ** NO ** 2nd-Deriv -8.87011765e-05 ** NO ** 3rd-Deriv 7.68308360e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.29500,9.22971] at 794 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArV.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArV.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArV.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArV.dat") ==> Suspected discontinuity encountered at r=1.31500130e+00 (|T^5| = 3.32196076e+00) ==> Suspected discontinuity encountered at r=1.32500130e+00 (|T^5| = 2.85837557e+00) ==> Suspected discontinuity encountered at r=1.33500130e+00 (|T^5| = 2.45982835e+00) ==> Suspected discontinuity encountered at r=1.34500130e+00 (|T^5| = 2.11875627e+00) ==> Suspected discontinuity encountered at r=1.35500130e+00 (|T^5| = 1.83014975e+00) ==> Suspected discontinuity encountered at r=1.36500130e+00 (|T^5| = 1.57734271e+00) ==> Suspected discontinuity encountered at r=1.37500130e+00 (|T^5| = 1.36665823e+00) ==> Suspected discontinuity encountered at r=1.38500130e+00 (|T^5| = 1.18123075e+00) ==> Suspected discontinuity encountered at r=1.39500130e+00 (|T^5| = 1.02314135e+00) ----------------------------------------------------------------------------------------------------- DIMER Ar--W ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.68000161e+00 -2.90901120e-01 32 64 none Cutoff separation: 9.55041000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.78564363e-04 ** NO ** 2nd-Deriv -1.30831971e-04 ** NO ** 3rd-Deriv 1.09470839e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.34000,9.55041] at 822 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArW.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArW.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArW.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArW.dat") ==> Suspected discontinuity encountered at r=1.36000081e+00 (|T^5| = 4.04760137e+00) ==> Suspected discontinuity encountered at r=1.37000081e+00 (|T^5| = 3.49038564e+00) ==> Suspected discontinuity encountered at r=1.38000081e+00 (|T^5| = 3.02297192e+00) ==> Suspected discontinuity encountered at r=1.39000081e+00 (|T^5| = 2.61743463e+00) ==> Suspected discontinuity encountered at r=1.40000081e+00 (|T^5| = 2.26783869e+00) ==> Suspected discontinuity encountered at r=1.41000081e+00 (|T^5| = 1.96762514e+00) ==> Suspected discontinuity encountered at r=1.42000081e+00 (|T^5| = 1.70991953e+00) ==> Suspected discontinuity encountered at r=1.43000081e+00 (|T^5| = 1.48529135e+00) ==> Suspected discontinuity encountered at r=1.44000081e+00 (|T^5| = 1.29422775e+00) ==> Suspected discontinuity encountered at r=1.45000081e+00 (|T^5| = 1.12611222e+00) ----------------------------------------------------------------------------------------------------- DIMER Ar--Xe ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.46000466e+00 -1.71612981e-02 32 64 none Cutoff separation: 8.76644500e+00 -1.44970367e-15 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.44970367e-15 yes 1st-Deriv 1.14761043e-05 ** NO ** 2nd-Deriv -9.15982382e-06 ** NO ** 3rd-Deriv 8.35329589e-06 ** NO ** C o n t i n u i t y Checking continuity for r = [1.23000,8.76644] at 754 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArXe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArXe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArXe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArXe.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ar--Y ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.96000538e+00 -1.84456989e-01 34 68 none Cutoff separation: 1.05482600e+01 -3.53839001e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -3.53839001e-13 yes 1st-Deriv 1.02512705e-04 ** NO ** 2nd-Deriv -6.80006424e-05 ** NO ** 3rd-Deriv 5.15378657e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.48000,10.54826] at 907 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArY.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArY.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArY.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArY.dat") ==> Suspected discontinuity encountered at r=1.50000269e+00 (|T^5| = 1.19477084e+00) ==> Suspected discontinuity encountered at r=1.51000269e+00 (|T^5| = 1.05124098e+00) ----------------------------------------------------------------------------------------------------- DIMER Ar--Yb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.93000197e+00 -4.00956600e-02 34 68 none Cutoff separation: 1.04413100e+01 -1.76729677e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.76729677e-13 yes 1st-Deriv 2.25119582e-05 ** NO ** 2nd-Deriv -1.50860113e-05 ** NO ** 3rd-Deriv 1.15508431e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.46500,10.44131] at 898 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArYb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArYb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArYb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArYb.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ar--Zn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.28000104e+00 -4.85955818e-02 31 62 none Cutoff separation: 8.12499499e+00 -2.25014831e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -2.25014831e-13 yes 1st-Deriv 3.50621621e-05 ** NO ** 2nd-Deriv -3.01947709e-05 ** NO ** 3rd-Deriv 2.97100155e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.14000,8.12499] at 699 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArZn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArZn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArZn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArZn.dat") ==> Suspected discontinuity encountered at r=1.16000052e+00 (|T^5| = 2.31247862e+00) ==> Suspected discontinuity encountered at r=1.17000052e+00 (|T^5| = 1.94910610e+00) ==> Suspected discontinuity encountered at r=1.18000052e+00 (|T^5| = 1.64430875e+00) ==> Suspected discontinuity encountered at r=1.19000052e+00 (|T^5| = 1.39035383e+00) ==> Suspected discontinuity encountered at r=1.20000052e+00 (|T^5| = 1.17646771e+00) ----------------------------------------------------------------------------------------------------- DIMER Ar--Zr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.81000516e+00 -1.93978330e-01 34 68 none Cutoff separation: 1.00137100e+01 -9.90659811e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -9.90659811e-13 yes 1st-Deriv 1.13559695e-04 ** NO ** 2nd-Deriv -7.93497119e-05 ** NO ** 3rd-Deriv 6.33497046e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.40500,10.01371] at 861 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ArZr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ArZr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ArZr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ArZr.dat") ==> Suspected discontinuity encountered at r=1.42500258e+00 (|T^5| = 1.87473243e+00) ==> Suspected discontinuity encountered at r=1.43500258e+00 (|T^5| = 1.63381201e+00) ==> Suspected discontinuity encountered at r=1.44500258e+00 (|T^5| = 1.41917063e+00) ==> Suspected discontinuity encountered at r=1.45500258e+00 (|T^5| = 1.23957095e+00) ==> Suspected discontinuity encountered at r=1.46500258e+00 (|T^5| = 1.08050230e+00) ----------------------------------------------------------------------------------------------------- DIMER As--At ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.69000275e+00 -2.33997956e+00 32 64 none Cutoff separation: 9.58608000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.43098240e-03 ** NO ** 2nd-Deriv -1.04453235e-03 ** NO ** 3rd-Deriv 8.70861143e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.34500,9.58608] at 825 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsAt.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsAt.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsAt.dat") ==> Suspected discontinuity encountered at r=1.36500138e+00 (|T^5| = 2.27756785e+00) ==> Suspected discontinuity encountered at r=1.37500138e+00 (|T^5| = 1.98336935e+00) ==> Suspected discontinuity encountered at r=1.38500138e+00 (|T^5| = 1.72902673e+00) ==> Suspected discontinuity encountered at r=1.39500138e+00 (|T^5| = 1.50862828e+00) ==> Suspected discontinuity encountered at r=1.40500138e+00 (|T^5| = 1.31775111e+00) ==> Suspected discontinuity encountered at r=1.41500138e+00 (|T^5| = 1.15199252e+00) ==> Suspected discontinuity encountered at r=1.42500138e+00 (|T^5| = 1.00814532e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsAt.dat") ==> Suspected discontinuity encountered at r=1.36500138e+00 (|T^5| = 3.16084057e+01) ==> Suspected discontinuity encountered at r=1.37500138e+00 (|T^5| = 2.73449272e+01) ==> Suspected discontinuity encountered at r=1.38500138e+00 (|T^5| = 2.36324062e+01) ==> Suspected discontinuity encountered at r=1.39500138e+00 (|T^5| = 2.05101769e+01) ==> Suspected discontinuity encountered at r=1.40500138e+00 (|T^5| = 1.77443245e+01) ==> Suspected discontinuity encountered at r=1.41500138e+00 (|T^5| = 1.54541195e+01) ==> Suspected discontinuity encountered at r=1.42500138e+00 (|T^5| = 1.33901686e+01) ==> Suspected discontinuity encountered at r=1.43500138e+00 (|T^5| = 1.16495448e+01) ==> Suspected discontinuity encountered at r=1.44500138e+00 (|T^5| = 1.01834027e+01) ==> Suspected discontinuity encountered at r=1.45500138e+00 (|T^5| = 8.81491870e+00) ==> Suspected discontinuity encountered at r=1.46500138e+00 (|T^5| = 7.73492150e+00) ==> Suspected discontinuity encountered at r=1.47500138e+00 (|T^5| = 6.73453423e+00) ==> Suspected discontinuity encountered at r=1.48500138e+00 (|T^5| = 5.88928906e+00) ==> Suspected discontinuity encountered at r=1.49500138e+00 (|T^5| = 5.14851703e+00) ==> Suspected discontinuity encountered at r=1.50500138e+00 (|T^5| = 4.51218576e+00) ==> Suspected discontinuity encountered at r=1.51500138e+00 (|T^5| = 3.95128375e+00) ==> Suspected discontinuity encountered at r=1.52500138e+00 (|T^5| = 3.46130416e+00) ==> Suspected discontinuity encountered at r=1.53500138e+00 (|T^5| = 3.05106287e+00) ==> Suspected discontinuity encountered at r=1.54500138e+00 (|T^5| = 2.66048063e+00) ==> Suspected discontinuity encountered at r=1.55500138e+00 (|T^5| = 2.35917651e+00) ==> Suspected discontinuity encountered at r=1.56500138e+00 (|T^5| = 2.06100761e+00) ==> Suspected discontinuity encountered at r=1.57500138e+00 (|T^5| = 1.82392411e+00) ==> Suspected discontinuity encountered at r=1.58500138e+00 (|T^5| = 1.60506620e+00) ==> Suspected discontinuity encountered at r=1.59500138e+00 (|T^5| = 1.41265125e+00) ==> Suspected discontinuity encountered at r=1.60500138e+00 (|T^5| = 1.25310526e+00) ==> Suspected discontinuity encountered at r=1.61500138e+00 (|T^5| = 1.10021887e+00) ==> Suspected discontinuity encountered at r=9.55500138e+00 (|T^5| = 1.40869600e+01) ----------------------------------------------------------------------------------------------------- DIMER As--Au ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.54999806e+00 -3.01876086e+00 32 64 none Cutoff separation: 9.08717000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.94742346e-03 ** NO ** 2nd-Deriv -1.49963002e-03 ** NO ** 3rd-Deriv 1.31865904e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.27500,9.08717] at 782 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsAu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsAu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsAu.dat") ==> Suspected discontinuity encountered at r=1.29499903e+00 (|T^5| = 4.19285546e+00) ==> Suspected discontinuity encountered at r=1.30499903e+00 (|T^5| = 3.62438125e+00) ==> Suspected discontinuity encountered at r=1.31499903e+00 (|T^5| = 3.13640915e+00) ==> Suspected discontinuity encountered at r=1.32499903e+00 (|T^5| = 2.71710996e+00) ==> Suspected discontinuity encountered at r=1.33499903e+00 (|T^5| = 2.35639800e+00) ==> Suspected discontinuity encountered at r=1.34499903e+00 (|T^5| = 2.04573644e+00) ==> Suspected discontinuity encountered at r=1.35499903e+00 (|T^5| = 1.77786994e+00) ==> Suspected discontinuity encountered at r=1.36499903e+00 (|T^5| = 1.54668821e+00) ==> Suspected discontinuity encountered at r=1.37499903e+00 (|T^5| = 1.34691921e+00) ==> Suspected discontinuity encountered at r=1.38499903e+00 (|T^5| = 1.17409566e+00) ==> Suspected discontinuity encountered at r=1.39499903e+00 (|T^5| = 1.02450955e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsAu.dat") ==> Suspected discontinuity encountered at r=1.29499903e+00 (|T^5| = 6.13300892e+01) ==> Suspected discontinuity encountered at r=1.30499903e+00 (|T^5| = 5.26014602e+01) ==> Suspected discontinuity encountered at r=1.31499903e+00 (|T^5| = 4.51919243e+01) ==> Suspected discontinuity encountered at r=1.32499903e+00 (|T^5| = 3.88395843e+01) ==> Suspected discontinuity encountered at r=1.33499903e+00 (|T^5| = 3.34376786e+01) ==> Suspected discontinuity encountered at r=1.34499903e+00 (|T^5| = 2.88272461e+01) ==> Suspected discontinuity encountered at r=1.35499903e+00 (|T^5| = 2.48484613e+01) ==> Suspected discontinuity encountered at r=1.36499903e+00 (|T^5| = 2.14590753e+01) ==> Suspected discontinuity encountered at r=1.37499903e+00 (|T^5| = 1.85900786e+01) ==> Suspected discontinuity encountered at r=1.38499903e+00 (|T^5| = 1.60319998e+01) ==> Suspected discontinuity encountered at r=1.39499903e+00 (|T^5| = 1.39352719e+01) ==> Suspected discontinuity encountered at r=1.40499903e+00 (|T^5| = 1.20582664e+01) ==> Suspected discontinuity encountered at r=1.41499903e+00 (|T^5| = 1.04836440e+01) ==> Suspected discontinuity encountered at r=1.42499903e+00 (|T^5| = 9.09609887e+00) ==> Suspected discontinuity encountered at r=1.43499903e+00 (|T^5| = 7.93107478e+00) ==> Suspected discontinuity encountered at r=1.44499903e+00 (|T^5| = 6.87640223e+00) ==> Suspected discontinuity encountered at r=1.45499903e+00 (|T^5| = 6.02238398e+00) ==> Suspected discontinuity encountered at r=1.46499903e+00 (|T^5| = 5.23837455e+00) ==> Suspected discontinuity encountered at r=1.47499903e+00 (|T^5| = 4.57142773e+00) ==> Suspected discontinuity encountered at r=1.48499903e+00 (|T^5| = 4.00083323e+00) ==> Suspected discontinuity encountered at r=1.49499903e+00 (|T^5| = 3.50033313e+00) ==> Suspected discontinuity encountered at r=1.50499903e+00 (|T^5| = 3.05740849e+00) ==> Suspected discontinuity encountered at r=1.51499903e+00 (|T^5| = 2.68989923e+00) ==> Suspected discontinuity encountered at r=1.52499903e+00 (|T^5| = 2.34687848e+00) ==> Suspected discontinuity encountered at r=1.53499903e+00 (|T^5| = 2.06688428e+00) ==> Suspected discontinuity encountered at r=1.54499903e+00 (|T^5| = 1.81738016e+00) ==> Suspected discontinuity encountered at r=1.55499903e+00 (|T^5| = 1.59139021e+00) ==> Suspected discontinuity encountered at r=1.56499903e+00 (|T^5| = 1.40661903e+00) ==> Suspected discontinuity encountered at r=1.57499903e+00 (|T^5| = 1.23395102e+00) ==> Suspected discontinuity encountered at r=1.58499903e+00 (|T^5| = 1.09179737e+00) ==> Suspected discontinuity encountered at r=9.05499903e+00 (|T^5| = 4.11404245e+01) ----------------------------------------------------------------------------------------------------- DIMER As--B ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.04000182e+00 -3.42435560e+00 31 62 none Cutoff separation: 7.26973500e+00 -7.44931027e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -7.44931027e-12 yes 1st-Deriv 2.76137555e-03 ** NO ** 2nd-Deriv -2.65780456e-03 ** NO ** 3rd-Deriv 2.92279728e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.02000,7.26973] at 625 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsB.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsB.dat") ==> Suspected discontinuity encountered at r=1.04000091e+00 (|T^5| = 1.20366206e+00) ==> Suspected discontinuity encountered at r=1.05000091e+00 (|T^5| = 1.01383023e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsB.dat") ==> Suspected discontinuity encountered at r=1.04000091e+00 (|T^5| = 2.07568116e+01) ==> Suspected discontinuity encountered at r=1.05000091e+00 (|T^5| = 1.73176829e+01) ==> Suspected discontinuity encountered at r=1.06000091e+00 (|T^5| = 1.44731324e+01) ==> Suspected discontinuity encountered at r=1.07000091e+00 (|T^5| = 1.21161247e+01) ==> Suspected discontinuity encountered at r=1.08000091e+00 (|T^5| = 1.01595967e+01) ==> Suspected discontinuity encountered at r=1.09000091e+00 (|T^5| = 8.53284412e+00) ==> Suspected discontinuity encountered at r=1.10000091e+00 (|T^5| = 7.17788710e+00) ==> Suspected discontinuity encountered at r=1.11000091e+00 (|T^5| = 6.04754162e+00) ==> Suspected discontinuity encountered at r=1.12000091e+00 (|T^5| = 5.10292724e+00) ==> Suspected discontinuity encountered at r=1.13000091e+00 (|T^5| = 4.31238990e+00) ==> Suspected discontinuity encountered at r=1.14000091e+00 (|T^5| = 3.64966415e+00) ==> Suspected discontinuity encountered at r=1.15000091e+00 (|T^5| = 3.09325893e+00) ==> Suspected discontinuity encountered at r=1.16000091e+00 (|T^5| = 2.62544169e+00) ==> Suspected discontinuity encountered at r=1.17000091e+00 (|T^5| = 2.23146662e+00) ==> Suspected discontinuity encountered at r=1.18000091e+00 (|T^5| = 1.89923890e+00) ==> Suspected discontinuity encountered at r=1.19000091e+00 (|T^5| = 1.61865235e+00) ==> Suspected discontinuity encountered at r=1.20000091e+00 (|T^5| = 1.38135412e+00) ==> Suspected discontinuity encountered at r=1.21000091e+00 (|T^5| = 1.18038520e+00) ==> Suspected discontinuity encountered at r=1.22000091e+00 (|T^5| = 1.00995605e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsB.dat") ==> Suspected discontinuity encountered at r=1.04000091e+00 (|T^5| = 3.77809802e+02) ==> Suspected discontinuity encountered at r=1.05000091e+00 (|T^5| = 3.12233822e+02) ==> Suspected discontinuity encountered at r=1.06000091e+00 (|T^5| = 2.58459800e+02) ==> Suspected discontinuity encountered at r=1.07000091e+00 (|T^5| = 2.14417424e+02) ==> Suspected discontinuity encountered at r=1.08000091e+00 (|T^5| = 1.78071488e+02) ==> Suspected discontinuity encountered at r=1.09000091e+00 (|T^5| = 1.48235540e+02) ==> Suspected discontinuity encountered at r=1.10000091e+00 (|T^5| = 1.23569955e+02) ==> Suspected discontinuity encountered at r=1.11000091e+00 (|T^5| = 1.03148171e+02) ==> Suspected discontinuity encountered at r=1.12000091e+00 (|T^5| = 8.62858581e+01) ==> Suspected discontinuity encountered at r=1.13000091e+00 (|T^5| = 7.22873382e+01) ==> Suspected discontinuity encountered at r=1.14000091e+00 (|T^5| = 6.06067812e+01) ==> Suspected discontinuity encountered at r=1.15000091e+00 (|T^5| = 5.09738686e+01) ==> Suspected discontinuity encountered at r=1.16000091e+00 (|T^5| = 4.28411450e+01) ==> Suspected discontinuity encountered at r=1.17000091e+00 (|T^5| = 3.61453506e+01) ==> Suspected discontinuity encountered at r=1.18000091e+00 (|T^5| = 3.04850057e+01) ==> Suspected discontinuity encountered at r=1.19000091e+00 (|T^5| = 2.57636054e+01) ==> Suspected discontinuity encountered at r=1.20000091e+00 (|T^5| = 2.18134712e+01) ==> Suspected discontinuity encountered at r=1.21000091e+00 (|T^5| = 1.84788862e+01) ==> Suspected discontinuity encountered at r=1.22000091e+00 (|T^5| = 1.56898094e+01) ==> Suspected discontinuity encountered at r=1.23000091e+00 (|T^5| = 1.33243173e+01) ==> Suspected discontinuity encountered at r=1.24000091e+00 (|T^5| = 1.13430746e+01) ==> Suspected discontinuity encountered at r=1.25000091e+00 (|T^5| = 9.66577223e+00) ==> Suspected discontinuity encountered at r=1.26000091e+00 (|T^5| = 8.23928310e+00) ==> Suspected discontinuity encountered at r=1.27000091e+00 (|T^5| = 7.04192144e+00) ==> Suspected discontinuity encountered at r=1.28000091e+00 (|T^5| = 6.02422741e+00) ==> Suspected discontinuity encountered at r=1.29000091e+00 (|T^5| = 5.15092887e+00) ==> Suspected discontinuity encountered at r=1.30000091e+00 (|T^5| = 4.42231437e+00) ==> Suspected discontinuity encountered at r=1.31000091e+00 (|T^5| = 3.79298155e+00) ==> Suspected discontinuity encountered at r=1.32000091e+00 (|T^5| = 3.25966106e+00) ==> Suspected discontinuity encountered at r=1.33000091e+00 (|T^5| = 2.80088221e+00) ==> Suspected discontinuity encountered at r=1.34000091e+00 (|T^5| = 2.41774511e+00) ==> Suspected discontinuity encountered at r=1.35000091e+00 (|T^5| = 2.07898947e+00) ==> Suspected discontinuity encountered at r=1.36000091e+00 (|T^5| = 1.79872668e+00) ==> Suspected discontinuity encountered at r=1.37000091e+00 (|T^5| = 1.55022378e+00) ==> Suspected discontinuity encountered at r=1.38000091e+00 (|T^5| = 1.34342046e+00) ==> Suspected discontinuity encountered at r=1.39000091e+00 (|T^5| = 1.16241204e+00) ==> Suspected discontinuity encountered at r=1.40000091e+00 (|T^5| = 1.00728222e+00) ----------------------------------------------------------------------------------------------------- DIMER As--Ba ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.33999807e+00 -2.74027846e+00 33 66 none Cutoff separation: 1.19024300e+01 -1.49861503e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.49861503e-12 yes 1st-Deriv 1.34963364e-03 ** NO ** 2nd-Deriv -7.93407695e-04 ** NO ** 3rd-Deriv 5.32911413e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.67000,11.90243] at 1024 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsBa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsBa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsBa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsBa.dat") ==> Suspected discontinuity encountered at r=1.68999904e+00 (|T^5| = 7.03900214e+00) ==> Suspected discontinuity encountered at r=1.69999904e+00 (|T^5| = 6.21407569e+00) ==> Suspected discontinuity encountered at r=1.70999904e+00 (|T^5| = 5.67114022e+00) ==> Suspected discontinuity encountered at r=1.71999904e+00 (|T^5| = 4.80403331e+00) ==> Suspected discontinuity encountered at r=1.72999904e+00 (|T^5| = 4.47030320e+00) ==> Suspected discontinuity encountered at r=1.73999904e+00 (|T^5| = 3.91896168e+00) ==> Suspected discontinuity encountered at r=1.74999904e+00 (|T^5| = 3.48706430e+00) ==> Suspected discontinuity encountered at r=1.75999904e+00 (|T^5| = 3.15052999e+00) ==> Suspected discontinuity encountered at r=1.76999904e+00 (|T^5| = 2.78500226e+00) ==> Suspected discontinuity encountered at r=1.77999904e+00 (|T^5| = 2.47753178e+00) ==> Suspected discontinuity encountered at r=1.78999904e+00 (|T^5| = 2.26004007e+00) ==> Suspected discontinuity encountered at r=1.79999904e+00 (|T^5| = 1.96764815e+00) ==> Suspected discontinuity encountered at r=1.80999904e+00 (|T^5| = 1.81667974e+00) ==> Suspected discontinuity encountered at r=1.81999904e+00 (|T^5| = 1.56727494e+00) ==> Suspected discontinuity encountered at r=1.82999904e+00 (|T^5| = 1.46487469e+00) ==> Suspected discontinuity encountered at r=1.83999904e+00 (|T^5| = 1.27281087e+00) ==> Suspected discontinuity encountered at r=1.84999904e+00 (|T^5| = 1.16194474e+00) ==> Suspected discontinuity encountered at r=1.85999904e+00 (|T^5| = 1.02862528e+00) ==> Suspected discontinuity encountered at r=1.18699990e+01 (|T^5| = 2.35680694e+01) ----------------------------------------------------------------------------------------------------- DIMER As--Be ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.15000309e+00 -1.50478071e+00 31 62 none Cutoff separation: 7.66173000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.15136530e-03 ** NO ** 2nd-Deriv -1.05149169e-03 ** NO ** 3rd-Deriv 1.09700490e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.07500,7.66173] at 659 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsBe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsBe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsBe.dat") ==> Suspected discontinuity encountered at r=1.09500155e+00 (|T^5| = 6.45943267e+00) ==> Suspected discontinuity encountered at r=1.10500155e+00 (|T^5| = 5.43812333e+00) ==> Suspected discontinuity encountered at r=1.11500155e+00 (|T^5| = 4.58528863e+00) ==> Suspected discontinuity encountered at r=1.12500155e+00 (|T^5| = 3.87213064e+00) ==> Suspected discontinuity encountered at r=1.13500155e+00 (|T^5| = 3.27472359e+00) ==> Suspected discontinuity encountered at r=1.14500155e+00 (|T^5| = 2.77355510e+00) ==> Suspected discontinuity encountered at r=1.15500155e+00 (|T^5| = 2.35245913e+00) ==> Suspected discontinuity encountered at r=1.16500155e+00 (|T^5| = 1.99811196e+00) ==> Suspected discontinuity encountered at r=1.17500155e+00 (|T^5| = 1.69951128e+00) ==> Suspected discontinuity encountered at r=1.18500155e+00 (|T^5| = 1.44748265e+00) ==> Suspected discontinuity encountered at r=1.19500155e+00 (|T^5| = 1.23450862e+00) ==> Suspected discontinuity encountered at r=1.20500155e+00 (|T^5| = 1.05423965e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsBe.dat") ==> Suspected discontinuity encountered at r=1.09500155e+00 (|T^5| = 1.11686840e+02) ==> Suspected discontinuity encountered at r=1.10500155e+00 (|T^5| = 9.31794456e+01) ==> Suspected discontinuity encountered at r=1.11500155e+00 (|T^5| = 7.78552315e+01) ==> Suspected discontinuity encountered at r=1.12500155e+00 (|T^5| = 6.51818992e+01) ==> Suspected discontinuity encountered at r=1.13500155e+00 (|T^5| = 5.46346232e+01) ==> Suspected discontinuity encountered at r=1.14500155e+00 (|T^5| = 4.58645760e+01) ==> Suspected discontinuity encountered at r=1.15500155e+00 (|T^5| = 3.85756635e+01) ==> Suspected discontinuity encountered at r=1.16500155e+00 (|T^5| = 3.24853454e+01) ==> Suspected discontinuity encountered at r=1.17500155e+00 (|T^5| = 2.73859997e+01) ==> Suspected discontinuity encountered at r=1.18500155e+00 (|T^5| = 2.31437612e+01) ==> Suspected discontinuity encountered at r=1.19500155e+00 (|T^5| = 1.95607824e+01) ==> Suspected discontinuity encountered at r=1.20500155e+00 (|T^5| = 1.65777103e+01) ==> Suspected discontinuity encountered at r=1.21500155e+00 (|T^5| = 1.40517852e+01) ==> Suspected discontinuity encountered at r=1.22500155e+00 (|T^5| = 1.19379090e+01) ==> Suspected discontinuity encountered at r=1.23500155e+00 (|T^5| = 1.01478687e+01) ==> Suspected discontinuity encountered at r=1.24500155e+00 (|T^5| = 8.64338173e+00) ==> Suspected discontinuity encountered at r=1.25500155e+00 (|T^5| = 7.36857103e+00) ==> Suspected discontinuity encountered at r=1.26500155e+00 (|T^5| = 6.28886526e+00) ==> Suspected discontinuity encountered at r=1.27500155e+00 (|T^5| = 5.37410105e+00) ==> Suspected discontinuity encountered at r=1.28500155e+00 (|T^5| = 4.60379709e+00) ==> Suspected discontinuity encountered at r=1.29500155e+00 (|T^5| = 3.93725619e+00) ==> Suspected discontinuity encountered at r=1.30500155e+00 (|T^5| = 3.38328266e+00) ==> Suspected discontinuity encountered at r=1.31500155e+00 (|T^5| = 2.90147449e+00) ==> Suspected discontinuity encountered at r=1.32500155e+00 (|T^5| = 2.49720672e+00) ==> Suspected discontinuity encountered at r=1.33500155e+00 (|T^5| = 2.14767671e+00) ==> Suspected discontinuity encountered at r=1.34500155e+00 (|T^5| = 1.85156664e+00) ==> Suspected discontinuity encountered at r=1.35500155e+00 (|T^5| = 1.59756612e+00) ==> Suspected discontinuity encountered at r=1.36500155e+00 (|T^5| = 1.37739906e+00) ==> Suspected discontinuity encountered at r=1.37500155e+00 (|T^5| = 1.19421790e+00) ==> Suspected discontinuity encountered at r=1.38500155e+00 (|T^5| = 1.03000970e+00) ----------------------------------------------------------------------------------------------------- DIMER As--Bh ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.59999813e+00 -3.97344795e+00 32 64 none Cutoff separation: 9.26533001e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.51404202e-03 ** NO ** 2nd-Deriv -1.89862575e-03 ** NO ** 3rd-Deriv 1.63705941e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.30000,9.26533] at 797 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsBh.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsBh.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsBh.dat") ==> Suspected discontinuity encountered at r=1.31999906e+00 (|T^5| = 4.85064083e+00) ==> Suspected discontinuity encountered at r=1.32999906e+00 (|T^5| = 4.20438785e+00) ==> Suspected discontinuity encountered at r=1.33999906e+00 (|T^5| = 3.64820274e+00) ==> Suspected discontinuity encountered at r=1.34999906e+00 (|T^5| = 3.16895391e+00) ==> Suspected discontinuity encountered at r=1.35999906e+00 (|T^5| = 2.75536877e+00) ==> Suspected discontinuity encountered at r=1.36999906e+00 (|T^5| = 2.39837967e+00) ==> Suspected discontinuity encountered at r=1.37999906e+00 (|T^5| = 2.08961562e+00) ==> Suspected discontinuity encountered at r=1.38999906e+00 (|T^5| = 1.82244336e+00) ==> Suspected discontinuity encountered at r=1.39999906e+00 (|T^5| = 1.59102456e+00) ==> Suspected discontinuity encountered at r=1.40999906e+00 (|T^5| = 1.39024087e+00) ==> Suspected discontinuity encountered at r=1.41999906e+00 (|T^5| = 1.21604141e+00) ==> Suspected discontinuity encountered at r=1.42999906e+00 (|T^5| = 1.06458538e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsBh.dat") ==> Suspected discontinuity encountered at r=1.31999906e+00 (|T^5| = 6.95920358e+01) ==> Suspected discontinuity encountered at r=1.32999906e+00 (|T^5| = 5.99144253e+01) ==> Suspected discontinuity encountered at r=1.33999906e+00 (|T^5| = 5.15674633e+01) ==> Suspected discontinuity encountered at r=1.34999906e+00 (|T^5| = 4.44646542e+01) ==> Suspected discontinuity encountered at r=1.35999906e+00 (|T^5| = 3.83751086e+01) ==> Suspected discontinuity encountered at r=1.36999906e+00 (|T^5| = 3.31924858e+01) ==> Suspected discontinuity encountered at r=1.37999906e+00 (|T^5| = 2.86696777e+01) ==> Suspected discontinuity encountered at r=1.38999906e+00 (|T^5| = 2.48461575e+01) ==> Suspected discontinuity encountered at r=1.39999906e+00 (|T^5| = 2.15378641e+01) ==> Suspected discontinuity encountered at r=1.40999906e+00 (|T^5| = 1.86890087e+01) ==> Suspected discontinuity encountered at r=1.41999906e+00 (|T^5| = 1.62057405e+01) ==> Suspected discontinuity encountered at r=1.42999906e+00 (|T^5| = 1.41355469e+01) ==> Suspected discontinuity encountered at r=1.43999906e+00 (|T^5| = 1.22583795e+01) ==> Suspected discontinuity encountered at r=1.44999906e+00 (|T^5| = 1.07009008e+01) ==> Suspected discontinuity encountered at r=1.45999906e+00 (|T^5| = 9.32532061e+00) ==> Suspected discontinuity encountered at r=1.46999906e+00 (|T^5| = 8.13168977e+00) ==> Suspected discontinuity encountered at r=1.47999906e+00 (|T^5| = 7.12119021e+00) ==> Suspected discontinuity encountered at r=1.48999906e+00 (|T^5| = 6.19745690e+00) ==> Suspected discontinuity encountered at r=1.49999906e+00 (|T^5| = 5.45249262e+00) ==> Suspected discontinuity encountered at r=1.50999906e+00 (|T^5| = 4.75594564e+00) ==> Suspected discontinuity encountered at r=1.51999906e+00 (|T^5| = 4.17469994e+00) ==> Suspected discontinuity encountered at r=1.52999906e+00 (|T^5| = 3.67184177e+00) ==> Suspected discontinuity encountered at r=1.53999906e+00 (|T^5| = 3.20621654e+00) ==> Suspected discontinuity encountered at r=1.54999906e+00 (|T^5| = 2.83347420e+00) ==> Suspected discontinuity encountered at r=1.55999906e+00 (|T^5| = 2.48868287e+00) ==> Suspected discontinuity encountered at r=1.56999906e+00 (|T^5| = 2.18085272e+00) ==> Suspected discontinuity encountered at r=1.57999906e+00 (|T^5| = 1.93625324e+00) ==> Suspected discontinuity encountered at r=1.58999906e+00 (|T^5| = 1.69926862e+00) ==> Suspected discontinuity encountered at r=1.59999906e+00 (|T^5| = 1.49745494e+00) ==> Suspected discontinuity encountered at r=1.60999906e+00 (|T^5| = 1.32661532e+00) ==> Suspected discontinuity encountered at r=1.61999906e+00 (|T^5| = 1.17084351e+00) ==> Suspected discontinuity encountered at r=1.62999906e+00 (|T^5| = 1.03814931e+00) ----------------------------------------------------------------------------------------------------- DIMER As--Bi ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.67000048e+00 -2.86705471e+00 32 64 none Cutoff separation: 9.51478001e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.76646818e-03 ** NO ** 2nd-Deriv -1.29907139e-03 ** NO ** 3rd-Deriv 1.09081789e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.33500,9.51478] at 818 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsBi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsBi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsBi.dat") ==> Suspected discontinuity encountered at r=1.35500024e+00 (|T^5| = 2.93273085e+00) ==> Suspected discontinuity encountered at r=1.36500024e+00 (|T^5| = 2.55146369e+00) ==> Suspected discontinuity encountered at r=1.37500024e+00 (|T^5| = 2.22190556e+00) ==> Suspected discontinuity encountered at r=1.38500024e+00 (|T^5| = 1.93688478e+00) ==> Suspected discontinuity encountered at r=1.39500024e+00 (|T^5| = 1.69010521e+00) ==> Suspected discontinuity encountered at r=1.40500024e+00 (|T^5| = 1.47614507e+00) ==> Suspected discontinuity encountered at r=1.41500024e+00 (|T^5| = 1.29055691e+00) ==> Suspected discontinuity encountered at r=1.42500024e+00 (|T^5| = 1.12933791e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsBi.dat") ==> Suspected discontinuity encountered at r=1.35500024e+00 (|T^5| = 4.10046395e+01) ==> Suspected discontinuity encountered at r=1.36500024e+00 (|T^5| = 3.54253663e+01) ==> Suspected discontinuity encountered at r=1.37500024e+00 (|T^5| = 3.05942216e+01) ==> Suspected discontinuity encountered at r=1.38500024e+00 (|T^5| = 2.65205543e+01) ==> Suspected discontinuity encountered at r=1.39500024e+00 (|T^5| = 2.29225712e+01) ==> Suspected discontinuity encountered at r=1.40500024e+00 (|T^5| = 1.99437596e+01) ==> Suspected discontinuity encountered at r=1.41500024e+00 (|T^5| = 1.72516816e+01) ==> Suspected discontinuity encountered at r=1.42500024e+00 (|T^5| = 1.50300559e+01) ==> Suspected discontinuity encountered at r=1.43500024e+00 (|T^5| = 1.30648594e+01) ==> Suspected discontinuity encountered at r=1.44500024e+00 (|T^5| = 1.13638959e+01) ==> Suspected discontinuity encountered at r=1.45500024e+00 (|T^5| = 9.91795303e+00) ==> Suspected discontinuity encountered at r=1.46500024e+00 (|T^5| = 8.64562588e+00) ==> Suspected discontinuity encountered at r=1.47500024e+00 (|T^5| = 7.54485826e+00) ==> Suspected discontinuity encountered at r=1.48500024e+00 (|T^5| = 6.59581417e+00) ==> Suspected discontinuity encountered at r=1.49500024e+00 (|T^5| = 5.78077632e+00) ==> Suspected discontinuity encountered at r=1.50500024e+00 (|T^5| = 5.03617055e+00) ==> Suspected discontinuity encountered at r=1.51500024e+00 (|T^5| = 4.43984664e+00) ==> Suspected discontinuity encountered at r=1.52500024e+00 (|T^5| = 3.87555150e+00) ==> Suspected discontinuity encountered at r=1.53500024e+00 (|T^5| = 3.40774052e+00) ==> Suspected discontinuity encountered at r=1.54500024e+00 (|T^5| = 2.99578533e+00) ==> Suspected discontinuity encountered at r=1.55500024e+00 (|T^5| = 2.63104816e+00) ==> Suspected discontinuity encountered at r=1.56500024e+00 (|T^5| = 2.31418010e+00) ==> Suspected discontinuity encountered at r=1.57500024e+00 (|T^5| = 2.04240560e+00) ==> Suspected discontinuity encountered at r=1.58500024e+00 (|T^5| = 1.79590370e+00) ==> Suspected discontinuity encountered at r=1.59500024e+00 (|T^5| = 1.58671456e+00) ==> Suspected discontinuity encountered at r=1.60500024e+00 (|T^5| = 1.39786099e+00) ==> Suspected discontinuity encountered at r=1.61500024e+00 (|T^5| = 1.23826470e+00) ==> Suspected discontinuity encountered at r=1.62500024e+00 (|T^5| = 1.09286596e+00) ----------------------------------------------------------------------------------------------------- DIMER As--Bk ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.87000076e+00 -2.23152427e+00 34 68 none Cutoff separation: 1.02275300e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.27906135e-03 ** NO ** 2nd-Deriv -8.75079561e-04 ** NO ** 3rd-Deriv 6.83551096e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.43500,10.22753] at 880 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsBk.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsBk.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsBk.dat") ==> Suspected discontinuity encountered at r=1.45500038e+00 (|T^5| = 1.40988989e+00) ==> Suspected discontinuity encountered at r=1.46500038e+00 (|T^5| = 1.23829007e+00) ==> Suspected discontinuity encountered at r=1.47500038e+00 (|T^5| = 1.08850933e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsBk.dat") ==> Suspected discontinuity encountered at r=1.45500038e+00 (|T^5| = 1.83454224e+01) ==> Suspected discontinuity encountered at r=1.46500038e+00 (|T^5| = 1.60470572e+01) ==> Suspected discontinuity encountered at r=1.47500038e+00 (|T^5| = 1.39717219e+01) ==> Suspected discontinuity encountered at r=1.48500038e+00 (|T^5| = 1.22027111e+01) ==> Suspected discontinuity encountered at r=1.49500038e+00 (|T^5| = 1.07216735e+01) ==> Suspected discontinuity encountered at r=1.50500038e+00 (|T^5| = 9.33797484e+00) ==> Suspected discontinuity encountered at r=1.51500038e+00 (|T^5| = 8.20312105e+00) ==> Suspected discontinuity encountered at r=1.52500038e+00 (|T^5| = 7.19570468e+00) ==> Suspected discontinuity encountered at r=1.53500038e+00 (|T^5| = 6.31471495e+00) ==> Suspected discontinuity encountered at r=1.54500038e+00 (|T^5| = 5.54253865e+00) ==> Suspected discontinuity encountered at r=1.55500038e+00 (|T^5| = 4.87823902e+00) ==> Suspected discontinuity encountered at r=1.56500038e+00 (|T^5| = 4.28773914e+00) ==> Suspected discontinuity encountered at r=1.57500038e+00 (|T^5| = 3.78598773e+00) ==> Suspected discontinuity encountered at r=1.58500038e+00 (|T^5| = 3.32631492e+00) ==> Suspected discontinuity encountered at r=1.59500038e+00 (|T^5| = 2.93244248e+00) ==> Suspected discontinuity encountered at r=1.60500038e+00 (|T^5| = 2.60596984e+00) ==> Suspected discontinuity encountered at r=1.61500038e+00 (|T^5| = 2.28113130e+00) ==> Suspected discontinuity encountered at r=1.62500038e+00 (|T^5| = 2.03017580e+00) ==> Suspected discontinuity encountered at r=1.63500038e+00 (|T^5| = 1.79010394e+00) ==> Suspected discontinuity encountered at r=1.64500038e+00 (|T^5| = 1.59146076e+00) ==> Suspected discontinuity encountered at r=1.65500038e+00 (|T^5| = 1.39998776e+00) ==> Suspected discontinuity encountered at r=1.66500038e+00 (|T^5| = 1.25190367e+00) ==> Suspected discontinuity encountered at r=1.67500038e+00 (|T^5| = 1.10604986e+00) ==> Suspected discontinuity encountered at r=1.01950004e+01 (|T^5| = 2.42597127e+01) ----------------------------------------------------------------------------------------------------- DIMER As--Br ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.39000232e+00 -2.79074679e+00 33 66 none Cutoff separation: 8.51699500e+00 -6.25928129e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -6.25928129e-12 yes 1st-Deriv 1.92087443e-03 ** NO ** 2nd-Deriv -1.57807897e-03 ** NO ** 3rd-Deriv 1.48127805e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.19500,8.51699] at 733 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsBr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsBr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsBr.dat") ==> Suspected discontinuity encountered at r=1.21500116e+00 (|T^5| = 5.95734885e+00) ==> Suspected discontinuity encountered at r=1.22500116e+00 (|T^5| = 5.10074278e+00) ==> Suspected discontinuity encountered at r=1.23500116e+00 (|T^5| = 4.37285598e+00) ==> Suspected discontinuity encountered at r=1.24500116e+00 (|T^5| = 3.75343886e+00) ==> Suspected discontinuity encountered at r=1.25500116e+00 (|T^5| = 3.22568212e+00) ==> Suspected discontinuity encountered at r=1.26500116e+00 (|T^5| = 2.77546193e+00) ==> Suspected discontinuity encountered at r=1.27500116e+00 (|T^5| = 2.39090180e+00) ==> Suspected discontinuity encountered at r=1.28500116e+00 (|T^5| = 2.06198926e+00) ==> Suspected discontinuity encountered at r=1.29500116e+00 (|T^5| = 1.78037787e+00) ==> Suspected discontinuity encountered at r=1.30500116e+00 (|T^5| = 1.53894689e+00) ==> Suspected discontinuity encountered at r=1.31500116e+00 (|T^5| = 1.33173504e+00) ==> Suspected discontinuity encountered at r=1.32500116e+00 (|T^5| = 1.15365462e+00) ==> Suspected discontinuity encountered at r=1.33500116e+00 (|T^5| = 1.00050390e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsBr.dat") ==> Suspected discontinuity encountered at r=1.21500116e+00 (|T^5| = 9.28715345e+01) ==> Suspected discontinuity encountered at r=1.22500116e+00 (|T^5| = 7.88580081e+01) ==> Suspected discontinuity encountered at r=1.23500116e+00 (|T^5| = 6.70603388e+01) ==> Suspected discontinuity encountered at r=1.24500116e+00 (|T^5| = 5.71112648e+01) ==> Suspected discontinuity encountered at r=1.25500116e+00 (|T^5| = 4.86668391e+01) ==> Suspected discontinuity encountered at r=1.26500116e+00 (|T^5| = 4.15763350e+01) ==> Suspected discontinuity encountered at r=1.27500116e+00 (|T^5| = 3.55136846e+01) ==> Suspected discontinuity encountered at r=1.28500116e+00 (|T^5| = 3.03992063e+01) ==> Suspected discontinuity encountered at r=1.29500116e+00 (|T^5| = 2.60503818e+01) ==> Suspected discontinuity encountered at r=1.30500116e+00 (|T^5| = 2.23326357e+01) ==> Suspected discontinuity encountered at r=1.31500116e+00 (|T^5| = 1.91927562e+01) ==> Suspected discontinuity encountered at r=1.32500116e+00 (|T^5| = 1.64983883e+01) ==> Suspected discontinuity encountered at r=1.33500116e+00 (|T^5| = 1.41950294e+01) ==> Suspected discontinuity encountered at r=1.34500116e+00 (|T^5| = 1.22368712e+01) ==> Suspected discontinuity encountered at r=1.35500116e+00 (|T^5| = 1.05613227e+01) ==> Suspected discontinuity encountered at r=1.36500116e+00 (|T^5| = 9.11068096e+00) ==> Suspected discontinuity encountered at r=1.37500116e+00 (|T^5| = 7.88096671e+00) ==> Suspected discontinuity encountered at r=1.38500116e+00 (|T^5| = 6.82664920e+00) ==> Suspected discontinuity encountered at r=1.39500116e+00 (|T^5| = 5.90167383e+00) ==> Suspected discontinuity encountered at r=1.40500116e+00 (|T^5| = 5.12745980e+00) ==> Suspected discontinuity encountered at r=1.41500116e+00 (|T^5| = 4.45139065e+00) ==> Suspected discontinuity encountered at r=1.42500116e+00 (|T^5| = 3.85710445e+00) ==> Suspected discontinuity encountered at r=1.43500116e+00 (|T^5| = 3.37080537e+00) ==> Suspected discontinuity encountered at r=1.44500116e+00 (|T^5| = 2.92135876e+00) ==> Suspected discontinuity encountered at r=1.45500116e+00 (|T^5| = 2.55296131e+00) ==> Suspected discontinuity encountered at r=1.46500116e+00 (|T^5| = 2.22480888e+00) ==> Suspected discontinuity encountered at r=1.47500116e+00 (|T^5| = 1.94179279e+00) ==> Suspected discontinuity encountered at r=1.48500116e+00 (|T^5| = 1.69939988e+00) ==> Suspected discontinuity encountered at r=1.49500116e+00 (|T^5| = 1.48306367e+00) ==> Suspected discontinuity encountered at r=1.50500116e+00 (|T^5| = 1.30085583e+00) ==> Suspected discontinuity encountered at r=1.51500116e+00 (|T^5| = 1.13849034e+00) ==> Suspected discontinuity encountered at r=8.48500116e+00 (|T^5| = 4.02241921e+01) ----------------------------------------------------------------------------------------------------- DIMER As--C ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.95000281e+00 -5.01731745e+00 32 64 none Cutoff separation: 6.94901000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 4.23268091e-03 ** NO ** 2nd-Deriv -4.26208922e-03 ** NO ** 3rd-Deriv 4.90002693e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [0.97500,6.94901] at 598 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsC.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsC.dat") ==> Suspected discontinuity encountered at r=9.95001404e-01 (|T^5| = 2.26778528e+00) ==> Suspected discontinuity encountered at r=1.00500140e+00 (|T^5| = 1.89548152e+00) ==> Suspected discontinuity encountered at r=1.01500140e+00 (|T^5| = 1.58709712e+00) ==> Suspected discontinuity encountered at r=1.02500140e+00 (|T^5| = 1.33118578e+00) ==> Suspected discontinuity encountered at r=1.03500140e+00 (|T^5| = 1.11843408e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsC.dat") ==> Suspected discontinuity encountered at r=9.95001404e-01 (|T^5| = 4.08698997e+01) ==> Suspected discontinuity encountered at r=1.00500140e+00 (|T^5| = 3.38223714e+01) ==> Suspected discontinuity encountered at r=1.01500140e+00 (|T^5| = 2.80425090e+01) ==> Suspected discontinuity encountered at r=1.02500140e+00 (|T^5| = 2.32927541e+01) ==> Suspected discontinuity encountered at r=1.03500140e+00 (|T^5| = 1.93823162e+01) ==> Suspected discontinuity encountered at r=1.04500140e+00 (|T^5| = 1.61566638e+01) ==> Suspected discontinuity encountered at r=1.05500140e+00 (|T^5| = 1.34911231e+01) ==> Suspected discontinuity encountered at r=1.06500140e+00 (|T^5| = 1.12843797e+01) ==> Suspected discontinuity encountered at r=1.07500140e+00 (|T^5| = 9.45430869e+00) ==> Suspected discontinuity encountered at r=1.08500140e+00 (|T^5| = 7.93389806e+00) ==> Suspected discontinuity encountered at r=1.09500140e+00 (|T^5| = 6.66870604e+00) ==> Suspected discontinuity encountered at r=1.10500140e+00 (|T^5| = 5.61401384e+00) ==> Suspected discontinuity encountered at r=1.11500140e+00 (|T^5| = 4.73347275e+00) ==> Suspected discontinuity encountered at r=1.12500140e+00 (|T^5| = 3.99704580e+00) ==> Suspected discontinuity encountered at r=1.13500140e+00 (|T^5| = 3.38022861e+00) ==> Suspected discontinuity encountered at r=1.14500140e+00 (|T^5| = 2.86277956e+00) ==> Suspected discontinuity encountered at r=1.15500140e+00 (|T^5| = 2.42801131e+00) ==> Suspected discontinuity encountered at r=1.16500140e+00 (|T^5| = 2.06218101e+00) ==> Suspected discontinuity encountered at r=1.17500140e+00 (|T^5| = 1.75390778e+00) ==> Suspected discontinuity encountered at r=1.18500140e+00 (|T^5| = 1.49373204e+00) ==> Suspected discontinuity encountered at r=1.19500140e+00 (|T^5| = 1.27387246e+00) ==> Suspected discontinuity encountered at r=1.20500140e+00 (|T^5| = 1.08779659e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsC.dat") ==> Suspected discontinuity encountered at r=9.95001404e-01 (|T^5| = 7.77374387e+02) ==> Suspected discontinuity encountered at r=1.00500140e+00 (|T^5| = 6.37049108e+02) ==> Suspected discontinuity encountered at r=1.01500140e+00 (|T^5| = 5.22939368e+02) ==> Suspected discontinuity encountered at r=1.02500140e+00 (|T^5| = 4.30184222e+02) ==> Suspected discontinuity encountered at r=1.03500140e+00 (|T^5| = 3.54504426e+02) ==> Suspected discontinuity encountered at r=1.04500140e+00 (|T^5| = 2.92719386e+02) ==> Suspected discontinuity encountered at r=1.05500140e+00 (|T^5| = 2.42107343e+02) ==> Suspected discontinuity encountered at r=1.06500140e+00 (|T^5| = 2.00592321e+02) ==> Suspected discontinuity encountered at r=1.07500140e+00 (|T^5| = 1.66554312e+02) ==> Suspected discontinuity encountered at r=1.08500140e+00 (|T^5| = 1.38448100e+02) ==> Suspected discontinuity encountered at r=1.09500140e+00 (|T^5| = 1.15335079e+02) ==> Suspected discontinuity encountered at r=1.10500140e+00 (|T^5| = 9.62120846e+01) ==> Suspected discontinuity encountered at r=1.11500140e+00 (|T^5| = 8.04112702e+01) ==> Suspected discontinuity encountered at r=1.12500140e+00 (|T^5| = 6.72723405e+01) ==> Suspected discontinuity encountered at r=1.13500140e+00 (|T^5| = 5.64354258e+01) ==> Suspected discontinuity encountered at r=1.14500140e+00 (|T^5| = 4.73407031e+01) ==> Suspected discontinuity encountered at r=1.15500140e+00 (|T^5| = 3.98341244e+01) ==> Suspected discontinuity encountered at r=1.16500140e+00 (|T^5| = 3.35315965e+01) ==> Suspected discontinuity encountered at r=1.17500140e+00 (|T^5| = 2.82754225e+01) ==> Suspected discontinuity encountered at r=1.18500140e+00 (|T^5| = 2.38925465e+01) ==> Suspected discontinuity encountered at r=1.19500140e+00 (|T^5| = 2.01923848e+01) ==> Suspected discontinuity encountered at r=1.20500140e+00 (|T^5| = 1.71071259e+01) ==> Suspected discontinuity encountered at r=1.21500140e+00 (|T^5| = 1.45132378e+01) ==> Suspected discontinuity encountered at r=1.22500140e+00 (|T^5| = 1.23114805e+01) ==> Suspected discontinuity encountered at r=1.23500140e+00 (|T^5| = 1.04819758e+01) ==> Suspected discontinuity encountered at r=1.24500140e+00 (|T^5| = 8.91484109e+00) ==> Suspected discontinuity encountered at r=1.25500140e+00 (|T^5| = 7.60737364e+00) ==> Suspected discontinuity encountered at r=1.26500140e+00 (|T^5| = 6.48811965e+00) ==> Suspected discontinuity encountered at r=1.27500140e+00 (|T^5| = 5.54706339e+00) ==> Suspected discontinuity encountered at r=1.28500140e+00 (|T^5| = 4.74823190e+00) ==> Suspected discontinuity encountered at r=1.29500140e+00 (|T^5| = 4.06310055e+00) ==> Suspected discontinuity encountered at r=1.30500140e+00 (|T^5| = 3.49166327e+00) ==> Suspected discontinuity encountered at r=1.31500140e+00 (|T^5| = 2.99143320e+00) ==> Suspected discontinuity encountered at r=1.32500140e+00 (|T^5| = 2.57747498e+00) ==> Suspected discontinuity encountered at r=1.33500140e+00 (|T^5| = 2.21446935e+00) ==> Suspected discontinuity encountered at r=1.34500140e+00 (|T^5| = 1.90983976e+00) ==> Suspected discontinuity encountered at r=1.35500140e+00 (|T^5| = 1.64740993e+00) ==> Suspected discontinuity encountered at r=1.36500140e+00 (|T^5| = 1.42135811e+00) ==> Suspected discontinuity encountered at r=1.37500140e+00 (|T^5| = 1.23022252e+00) ==> Suspected discontinuity encountered at r=1.38500140e+00 (|T^5| = 1.06267729e+00) ----------------------------------------------------------------------------------------------------- DIMER As--Ca ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.94999863e+00 -7.24134088e-01 34 68 none Cutoff separation: 1.05126300e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 4.03797173e-04 ** NO ** 2nd-Deriv -2.68814657e-04 ** NO ** 3rd-Deriv 2.04264176e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.47500,10.51263] at 904 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsCa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsCa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsCa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsCa.dat") ==> Suspected discontinuity encountered at r=1.49499931e+00 (|T^5| = 4.82346223e+00) ==> Suspected discontinuity encountered at r=1.50499931e+00 (|T^5| = 4.22895515e+00) ==> Suspected discontinuity encountered at r=1.51499931e+00 (|T^5| = 3.69539584e+00) ==> Suspected discontinuity encountered at r=1.52499931e+00 (|T^5| = 3.25386477e+00) ==> Suspected discontinuity encountered at r=1.53499931e+00 (|T^5| = 2.84550393e+00) ==> Suspected discontinuity encountered at r=1.54499931e+00 (|T^5| = 2.50082709e+00) ==> Suspected discontinuity encountered at r=1.55499931e+00 (|T^5| = 2.20781032e+00) ==> Suspected discontinuity encountered at r=1.56499931e+00 (|T^5| = 1.93316081e+00) ==> Suspected discontinuity encountered at r=1.57499931e+00 (|T^5| = 1.70498858e+00) ==> Suspected discontinuity encountered at r=1.58499931e+00 (|T^5| = 1.50519874e+00) ==> Suspected discontinuity encountered at r=1.59499931e+00 (|T^5| = 1.32582487e+00) ==> Suspected discontinuity encountered at r=1.60499931e+00 (|T^5| = 1.17098576e+00) ==> Suspected discontinuity encountered at r=1.61499931e+00 (|T^5| = 1.03442313e+00) ----------------------------------------------------------------------------------------------------- DIMER As--Cd ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.63000154e+00 -3.86229894e-01 32 64 none Cutoff separation: 9.37228001e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.41578459e-04 ** NO ** 2nd-Deriv -1.80353891e-04 ** NO ** 3rd-Deriv 1.53758073e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.31500,9.37228] at 806 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsCd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsCd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsCd.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsCd.dat") ==> Suspected discontinuity encountered at r=1.33500077e+00 (|T^5| = 6.19330744e+00) ==> Suspected discontinuity encountered at r=1.34500077e+00 (|T^5| = 5.34171665e+00) ==> Suspected discontinuity encountered at r=1.35500077e+00 (|T^5| = 4.61409036e+00) ==> Suspected discontinuity encountered at r=1.36500077e+00 (|T^5| = 3.97137647e+00) ==> Suspected discontinuity encountered at r=1.37500077e+00 (|T^5| = 3.44775250e+00) ==> Suspected discontinuity encountered at r=1.38500077e+00 (|T^5| = 2.97474892e+00) ==> Suspected discontinuity encountered at r=1.39500077e+00 (|T^5| = 2.57840450e+00) ==> Suspected discontinuity encountered at r=1.40500077e+00 (|T^5| = 2.24095858e+00) ==> Suspected discontinuity encountered at r=1.41500077e+00 (|T^5| = 1.93851879e+00) ==> Suspected discontinuity encountered at r=1.42500077e+00 (|T^5| = 1.69042731e+00) ==> Suspected discontinuity encountered at r=1.43500077e+00 (|T^5| = 1.46737599e+00) ==> Suspected discontinuity encountered at r=1.44500077e+00 (|T^5| = 1.27612909e+00) ==> Suspected discontinuity encountered at r=1.45500077e+00 (|T^5| = 1.11691790e+00) ----------------------------------------------------------------------------------------------------- DIMER As--Ce ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.23000240e+00 -3.18706715e+00 34 68 none Cutoff separation: 1.15104300e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.62315728e-03 ** NO ** 2nd-Deriv -9.86745197e-04 ** NO ** 3rd-Deriv 6.85061789e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.61500,11.51043] at 990 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsCe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsCe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsCe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsCe.dat") ==> Suspected discontinuity encountered at r=1.63500120e+00 (|T^5| = 1.05791949e+01) ==> Suspected discontinuity encountered at r=1.64500120e+00 (|T^5| = 9.34589906e+00) ==> Suspected discontinuity encountered at r=1.65500120e+00 (|T^5| = 8.35426635e+00) ==> Suspected discontinuity encountered at r=1.66500120e+00 (|T^5| = 7.28835973e+00) ==> Suspected discontinuity encountered at r=1.67500120e+00 (|T^5| = 6.58601414e+00) ==> Suspected discontinuity encountered at r=1.68500120e+00 (|T^5| = 5.76029964e+00) ==> Suspected discontinuity encountered at r=1.69500120e+00 (|T^5| = 5.15100250e+00) ==> Suspected discontinuity encountered at r=1.70500120e+00 (|T^5| = 4.64165841e+00) ==> Suspected discontinuity encountered at r=1.71500120e+00 (|T^5| = 4.04411863e+00) ==> Suspected discontinuity encountered at r=1.72500120e+00 (|T^5| = 3.58995854e+00) ==> Suspected discontinuity encountered at r=1.73500120e+00 (|T^5| = 3.28195346e+00) ==> Suspected discontinuity encountered at r=1.74500120e+00 (|T^5| = 2.86793292e+00) ==> Suspected discontinuity encountered at r=1.75500120e+00 (|T^5| = 2.58200775e+00) ==> Suspected discontinuity encountered at r=1.76500120e+00 (|T^5| = 2.28541131e+00) ==> Suspected discontinuity encountered at r=1.77500120e+00 (|T^5| = 2.07346191e+00) ==> Suspected discontinuity encountered at r=1.78500120e+00 (|T^5| = 1.81842222e+00) ==> Suspected discontinuity encountered at r=1.79500120e+00 (|T^5| = 1.64967596e+00) ==> Suspected discontinuity encountered at r=1.80500120e+00 (|T^5| = 1.46247362e+00) ==> Suspected discontinuity encountered at r=1.81500120e+00 (|T^5| = 1.33387177e+00) ==> Suspected discontinuity encountered at r=1.82500120e+00 (|T^5| = 1.15262295e+00) ==> Suspected discontinuity encountered at r=1.83500120e+00 (|T^5| = 1.07995779e+00) ----------------------------------------------------------------------------------------------------- DIMER As--Cf ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.87000076e+00 -1.56668253e+00 34 68 none Cutoff separation: 1.02275300e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 8.97988475e-04 ** NO ** 2nd-Deriv -6.14365652e-04 ** NO ** 3rd-Deriv 4.79899581e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.43500,10.22753] at 880 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsCf.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsCf.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsCf.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsCf.dat") ==> Suspected discontinuity encountered at r=1.45500038e+00 (|T^5| = 1.28807196e+01) ==> Suspected discontinuity encountered at r=1.46500038e+00 (|T^5| = 1.12635318e+01) ==> Suspected discontinuity encountered at r=1.47500038e+00 (|T^5| = 9.81054589e+00) ==> Suspected discontinuity encountered at r=1.48500038e+00 (|T^5| = 8.56814157e+00) ==> Suspected discontinuity encountered at r=1.49500038e+00 (|T^5| = 7.52452267e+00) ==> Suspected discontinuity encountered at r=1.50500038e+00 (|T^5| = 6.55941273e+00) ==> Suspected discontinuity encountered at r=1.51500038e+00 (|T^5| = 5.75590733e+00) ==> Suspected discontinuity encountered at r=1.52500038e+00 (|T^5| = 5.05482924e+00) ==> Suspected discontinuity encountered at r=1.53500038e+00 (|T^5| = 4.43086540e+00) ==> Suspected discontinuity encountered at r=1.54500038e+00 (|T^5| = 3.89227192e+00) ==> Suspected discontinuity encountered at r=1.55500038e+00 (|T^5| = 3.42548096e+00) ==> Suspected discontinuity encountered at r=1.56500038e+00 (|T^5| = 3.00931502e+00) ==> Suspected discontinuity encountered at r=1.57500038e+00 (|T^5| = 2.65793174e+00) ==> Suspected discontinuity encountered at r=1.58500038e+00 (|T^5| = 2.33674422e+00) ==> Suspected discontinuity encountered at r=1.59500038e+00 (|T^5| = 2.05675754e+00) ==> Suspected discontinuity encountered at r=1.60500038e+00 (|T^5| = 1.83112900e+00) ==> Suspected discontinuity encountered at r=1.61500038e+00 (|T^5| = 1.60081439e+00) ==> Suspected discontinuity encountered at r=1.62500038e+00 (|T^5| = 1.42547143e+00) ==> Suspected discontinuity encountered at r=1.63500038e+00 (|T^5| = 1.25685978e+00) ==> Suspected discontinuity encountered at r=1.64500038e+00 (|T^5| = 1.11679011e+00) ==> Suspected discontinuity encountered at r=1.01950004e+01 (|T^5| = 1.70319762e+01) ----------------------------------------------------------------------------------------------------- DIMER As--Cl ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.20999869e+00 -4.20935761e+00 31 62 none Cutoff separation: 7.87554500e+00 -9.14537803e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -9.14537803e-12 yes 1st-Deriv 3.13326376e-03 ** NO ** 2nd-Deriv -2.78376447e-03 ** NO ** 3rd-Deriv 2.82583060e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.10500,7.87554] at 678 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsCl.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsCl.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsCl.dat") ==> Suspected discontinuity encountered at r=1.12499935e+00 (|T^5| = 1.50733564e+01) ==> Suspected discontinuity encountered at r=1.13499935e+00 (|T^5| = 1.27480489e+01) ==> Suspected discontinuity encountered at r=1.14499935e+00 (|T^5| = 1.07970512e+01) ==> Suspected discontinuity encountered at r=1.15499935e+00 (|T^5| = 9.15794681e+00) ==> Suspected discontinuity encountered at r=1.16499935e+00 (|T^5| = 7.77854772e+00) ==> Suspected discontinuity encountered at r=1.17499935e+00 (|T^5| = 6.61614801e+00) ==> Suspected discontinuity encountered at r=1.18499935e+00 (|T^5| = 5.63512185e+00) ==> Suspected discontinuity encountered at r=1.19499935e+00 (|T^5| = 4.80600496e+00) ==> Suspected discontinuity encountered at r=1.20499935e+00 (|T^5| = 4.10428705e+00) ==> Suspected discontinuity encountered at r=1.21499935e+00 (|T^5| = 3.50959469e+00) ==> Suspected discontinuity encountered at r=1.22499935e+00 (|T^5| = 3.00486575e+00) ==> Suspected discontinuity encountered at r=1.23499935e+00 (|T^5| = 2.57598504e+00) ==> Suspected discontinuity encountered at r=1.24499935e+00 (|T^5| = 2.21104210e+00) ==> Suspected discontinuity encountered at r=1.25499935e+00 (|T^5| = 1.90009299e+00) ==> Suspected discontinuity encountered at r=1.26499935e+00 (|T^5| = 1.63483977e+00) ==> Suspected discontinuity encountered at r=1.27499935e+00 (|T^5| = 1.40827509e+00) ==> Suspected discontinuity encountered at r=1.28499935e+00 (|T^5| = 1.21449989e+00) ==> Suspected discontinuity encountered at r=1.29499935e+00 (|T^5| = 1.04859866e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsCl.dat") ==> Suspected discontinuity encountered at r=1.12499935e+00 (|T^5| = 2.53626509e+02) ==> Suspected discontinuity encountered at r=1.13499935e+00 (|T^5| = 2.12715725e+02) ==> Suspected discontinuity encountered at r=1.14499935e+00 (|T^5| = 1.78537490e+02) ==> Suspected discontinuity encountered at r=1.15499935e+00 (|T^5| = 1.50167906e+02) ==> Suspected discontinuity encountered at r=1.16499935e+00 (|T^5| = 1.26417478e+02) ==> Suspected discontinuity encountered at r=1.17499935e+00 (|T^5| = 1.06669354e+02) ==> Suspected discontinuity encountered at r=1.18499935e+00 (|T^5| = 9.00277723e+01) ==> Suspected discontinuity encountered at r=1.19499935e+00 (|T^5| = 7.61995652e+01) ==> Suspected discontinuity encountered at r=1.20499935e+00 (|T^5| = 6.45030279e+01) ==> Suspected discontinuity encountered at r=1.21499935e+00 (|T^5| = 5.47017246e+01) ==> Suspected discontinuity encountered at r=1.22499935e+00 (|T^5| = 4.64998318e+01) ==> Suspected discontinuity encountered at r=1.23499935e+00 (|T^5| = 3.94657524e+01) ==> Suspected discontinuity encountered at r=1.24499935e+00 (|T^5| = 3.36872544e+01) ==> Suspected discontinuity encountered at r=1.25499935e+00 (|T^5| = 2.86569148e+01) ==> Suspected discontinuity encountered at r=1.26499935e+00 (|T^5| = 2.44947141e+01) ==> Suspected discontinuity encountered at r=1.27499935e+00 (|T^5| = 2.09270101e+01) ==> Suspected discontinuity encountered at r=1.28499935e+00 (|T^5| = 1.79052791e+01) ==> Suspected discontinuity encountered at r=1.29499935e+00 (|T^5| = 1.53509011e+01) ==> Suspected discontinuity encountered at r=1.30499935e+00 (|T^5| = 1.31529128e+01) ==> Suspected discontinuity encountered at r=1.31499935e+00 (|T^5| = 1.13097575e+01) ==> Suspected discontinuity encountered at r=1.32499935e+00 (|T^5| = 9.71175224e+00) ==> Suspected discontinuity encountered at r=1.33499935e+00 (|T^5| = 8.36945790e+00) ==> Suspected discontinuity encountered at r=1.34499935e+00 (|T^5| = 7.20561226e+00) ==> Suspected discontinuity encountered at r=1.35499935e+00 (|T^5| = 6.21767684e+00) ==> Suspected discontinuity encountered at r=1.36499935e+00 (|T^5| = 5.36976250e+00) ==> Suspected discontinuity encountered at r=1.37499935e+00 (|T^5| = 4.64120467e+00) ==> Suspected discontinuity encountered at r=1.38499935e+00 (|T^5| = 4.01868006e+00) ==> Suspected discontinuity encountered at r=1.39499935e+00 (|T^5| = 3.47703290e+00) ==> Suspected discontinuity encountered at r=1.40499935e+00 (|T^5| = 3.02313151e+00) ==> Suspected discontinuity encountered at r=1.41499935e+00 (|T^5| = 2.61143826e+00) ==> Suspected discontinuity encountered at r=1.42499935e+00 (|T^5| = 2.28492456e+00) ==> Suspected discontinuity encountered at r=1.43499935e+00 (|T^5| = 1.97311380e+00) ==> Suspected discontinuity encountered at r=1.44499935e+00 (|T^5| = 1.72705484e+00) ==> Suspected discontinuity encountered at r=1.45499935e+00 (|T^5| = 1.50039992e+00) ==> Suspected discontinuity encountered at r=1.46499935e+00 (|T^5| = 1.31122804e+00) ==> Suspected discontinuity encountered at r=1.47499935e+00 (|T^5| = 1.14239636e+00) ==> Suspected discontinuity encountered at r=1.48499935e+00 (|T^5| = 1.00004438e+00) ==> Suspected discontinuity encountered at r=7.84499935e+00 (|T^5| = 1.96287528e+01) ----------------------------------------------------------------------------------------------------- DIMER As--Cm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.88000190e+00 -2.73277134e+00 34 68 none Cutoff separation: 1.02631800e+01 -4.59414147e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -4.59414147e-12 yes 1st-Deriv 1.56091651e-03 ** NO ** 2nd-Deriv -1.06417702e-03 ** NO ** 3rd-Deriv 8.28945900e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.44000,10.26318] at 883 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsCm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsCm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsCm.dat") ==> Suspected discontinuity encountered at r=1.46000095e+00 (|T^5| = 1.68692865e+00) ==> Suspected discontinuity encountered at r=1.47000095e+00 (|T^5| = 1.48220837e+00) ==> Suspected discontinuity encountered at r=1.48000095e+00 (|T^5| = 1.30356936e+00) ==> Suspected discontinuity encountered at r=1.49000095e+00 (|T^5| = 1.14737243e+00) ==> Suspected discontinuity encountered at r=1.50000095e+00 (|T^5| = 1.01080059e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsCm.dat") ==> Suspected discontinuity encountered at r=1.46000095e+00 (|T^5| = 2.19296803e+01) ==> Suspected discontinuity encountered at r=1.47000095e+00 (|T^5| = 1.90572974e+01) ==> Suspected discontinuity encountered at r=1.48000095e+00 (|T^5| = 1.67402527e+01) ==> Suspected discontinuity encountered at r=1.49000095e+00 (|T^5| = 1.45483718e+01) ==> Suspected discontinuity encountered at r=1.50000095e+00 (|T^5| = 1.27972864e+01) ==> Suspected discontinuity encountered at r=1.51000095e+00 (|T^5| = 1.11800476e+01) ==> Suspected discontinuity encountered at r=1.52000095e+00 (|T^5| = 9.80190466e+00) ==> Suspected discontinuity encountered at r=1.53000095e+00 (|T^5| = 8.59764112e+00) ==> Suspected discontinuity encountered at r=1.54000095e+00 (|T^5| = 7.55998736e+00) ==> Suspected discontinuity encountered at r=1.55000095e+00 (|T^5| = 6.64547352e+00) ==> Suspected discontinuity encountered at r=1.56000095e+00 (|T^5| = 5.83084275e+00) ==> Suspected discontinuity encountered at r=1.57000095e+00 (|T^5| = 5.14358001e+00) ==> Suspected discontinuity encountered at r=1.58000095e+00 (|T^5| = 4.52918490e+00) ==> Suspected discontinuity encountered at r=1.59000095e+00 (|T^5| = 3.99831325e+00) ==> Suspected discontinuity encountered at r=1.60000095e+00 (|T^5| = 3.51799608e+00) ==> Suspected discontinuity encountered at r=1.61000095e+00 (|T^5| = 3.11700897e+00) ==> Suspected discontinuity encountered at r=1.62000095e+00 (|T^5| = 2.74703177e+00) ==> Suspected discontinuity encountered at r=1.63000095e+00 (|T^5| = 2.43634164e+00) ==> Suspected discontinuity encountered at r=1.64000095e+00 (|T^5| = 2.15227604e+00) ==> Suspected discontinuity encountered at r=1.65000095e+00 (|T^5| = 1.90336288e+00) ==> Suspected discontinuity encountered at r=1.66000095e+00 (|T^5| = 1.69572921e+00) ==> Suspected discontinuity encountered at r=1.67000095e+00 (|T^5| = 1.49976328e+00) ==> Suspected discontinuity encountered at r=1.68000095e+00 (|T^5| = 1.32721496e+00) ==> Suspected discontinuity encountered at r=1.69000095e+00 (|T^5| = 1.18421303e+00) ==> Suspected discontinuity encountered at r=1.70000095e+00 (|T^5| = 1.04757576e+00) ==> Suspected discontinuity encountered at r=1.02300010e+01 (|T^5| = 1.53052624e+01) ----------------------------------------------------------------------------------------------------- DIMER As--Cn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.40999898e+00 -4.01914823e-01 33 66 none Cutoff separation: 8.58826500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.74340700e-04 ** NO ** 2nd-Deriv -2.23516072e-04 ** NO ** 3rd-Deriv 2.07954404e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.20500,8.58827] at 739 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsCn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsCn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsCn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsCn.dat") ==> Suspected discontinuity encountered at r=1.22499949e+00 (|T^5| = 1.25547605e+01) ==> Suspected discontinuity encountered at r=1.23499949e+00 (|T^5| = 1.06747539e+01) ==> Suspected discontinuity encountered at r=1.24499949e+00 (|T^5| = 9.08655905e+00) ==> Suspected discontinuity encountered at r=1.25499949e+00 (|T^5| = 7.75146961e+00) ==> Suspected discontinuity encountered at r=1.26499949e+00 (|T^5| = 6.61364019e+00) ==> Suspected discontinuity encountered at r=1.27499949e+00 (|T^5| = 5.65521935e+00) ==> Suspected discontinuity encountered at r=1.28499949e+00 (|T^5| = 4.83868270e+00) ==> Suspected discontinuity encountered at r=1.29499949e+00 (|T^5| = 4.14391033e+00) ==> Suspected discontinuity encountered at r=1.30499949e+00 (|T^5| = 3.55725229e+00) ==> Suspected discontinuity encountered at r=1.31499949e+00 (|T^5| = 3.05459217e+00) ==> Suspected discontinuity encountered at r=1.32499949e+00 (|T^5| = 2.62491620e+00) ==> Suspected discontinuity encountered at r=1.33499949e+00 (|T^5| = 2.26089460e+00) ==> Suspected discontinuity encountered at r=1.34499949e+00 (|T^5| = 1.94672230e+00) ==> Suspected discontinuity encountered at r=1.35499949e+00 (|T^5| = 1.68140473e+00) ==> Suspected discontinuity encountered at r=1.36499949e+00 (|T^5| = 1.45063128e+00) ==> Suspected discontinuity encountered at r=1.37499949e+00 (|T^5| = 1.25377660e+00) ==> Suspected discontinuity encountered at r=1.38499949e+00 (|T^5| = 1.08693104e+00) ==> Suspected discontinuity encountered at r=8.55499949e+00 (|T^5| = 1.66948490e+00) ----------------------------------------------------------------------------------------------------- DIMER As--Co ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.44999791e+00 -2.24714264e+00 32 64 none Cutoff separation: 8.73081000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.50881649e-03 ** NO ** 2nd-Deriv -1.20922634e-03 ** NO ** 3rd-Deriv 1.10699071e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.22500,8.73081] at 751 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsCo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsCo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsCo.dat") ==> Suspected discontinuity encountered at r=1.24499896e+00 (|T^5| = 4.07029408e+00) ==> Suspected discontinuity encountered at r=1.25499896e+00 (|T^5| = 3.49797513e+00) ==> Suspected discontinuity encountered at r=1.26499896e+00 (|T^5| = 3.00980143e+00) ==> Suspected discontinuity encountered at r=1.27499896e+00 (|T^5| = 2.59276142e+00) ==> Suspected discontinuity encountered at r=1.28499896e+00 (|T^5| = 2.23612354e+00) ==> Suspected discontinuity encountered at r=1.29499896e+00 (|T^5| = 1.93073235e+00) ==> Suspected discontinuity encountered at r=1.30499896e+00 (|T^5| = 1.66891626e+00) ==> Suspected discontinuity encountered at r=1.31499896e+00 (|T^5| = 1.44423317e+00) ==> Suspected discontinuity encountered at r=1.32499896e+00 (|T^5| = 1.25112592e+00) ==> Suspected discontinuity encountered at r=1.33499896e+00 (|T^5| = 1.08501687e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsCo.dat") ==> Suspected discontinuity encountered at r=1.24499896e+00 (|T^5| = 6.18759673e+01) ==> Suspected discontinuity encountered at r=1.25499896e+00 (|T^5| = 5.28316465e+01) ==> Suspected discontinuity encountered at r=1.26499896e+00 (|T^5| = 4.50428815e+01) ==> Suspected discontinuity encountered at r=1.27499896e+00 (|T^5| = 3.85172264e+01) ==> Suspected discontinuity encountered at r=1.28499896e+00 (|T^5| = 3.29882834e+01) ==> Suspected discontinuity encountered at r=1.29499896e+00 (|T^5| = 2.82184970e+01) ==> Suspected discontinuity encountered at r=1.30499896e+00 (|T^5| = 2.42318850e+01) ==> Suspected discontinuity encountered at r=1.31499896e+00 (|T^5| = 2.08167280e+01) ==> Suspected discontinuity encountered at r=1.32499896e+00 (|T^5| = 1.78765868e+01) ==> Suspected discontinuity encountered at r=1.33499896e+00 (|T^5| = 1.54071848e+01) ==> Suspected discontinuity encountered at r=1.34499896e+00 (|T^5| = 1.32694827e+01) ==> Suspected discontinuity encountered at r=1.35499896e+00 (|T^5| = 1.14400364e+01) ==> Suspected discontinuity encountered at r=1.36499896e+00 (|T^5| = 9.89480141e+00) ==> Suspected discontinuity encountered at r=1.37499896e+00 (|T^5| = 8.53683212e+00) ==> Suspected discontinuity encountered at r=1.38499896e+00 (|T^5| = 7.40794578e+00) ==> Suspected discontinuity encountered at r=1.39499896e+00 (|T^5| = 6.39905143e+00) ==> Suspected discontinuity encountered at r=1.40499896e+00 (|T^5| = 5.55866464e+00) ==> Suspected discontinuity encountered at r=1.41499896e+00 (|T^5| = 4.82941696e+00) ==> Suspected discontinuity encountered at r=1.42499896e+00 (|T^5| = 4.18455432e+00) ==> Suspected discontinuity encountered at r=1.43499896e+00 (|T^5| = 3.65202891e+00) ==> Suspected discontinuity encountered at r=1.44499896e+00 (|T^5| = 3.17055872e+00) ==> Suspected discontinuity encountered at r=1.45499896e+00 (|T^5| = 2.76716555e+00) ==> Suspected discontinuity encountered at r=1.46499896e+00 (|T^5| = 2.41580482e+00) ==> Suspected discontinuity encountered at r=1.47499896e+00 (|T^5| = 2.10239118e+00) ==> Suspected discontinuity encountered at r=1.48499896e+00 (|T^5| = 1.84602160e+00) ==> Suspected discontinuity encountered at r=1.49499896e+00 (|T^5| = 1.60553168e+00) ==> Suspected discontinuity encountered at r=1.50499896e+00 (|T^5| = 1.41366259e+00) ==> Suspected discontinuity encountered at r=1.51499896e+00 (|T^5| = 1.23350346e+00) ==> Suspected discontinuity encountered at r=1.52499896e+00 (|T^5| = 1.08340940e+00) ----------------------------------------------------------------------------------------------------- DIMER As--Cr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.58000147e+00 -2.46447917e+00 32 64 none Cutoff separation: 9.19407501e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.57138133e-03 ** NO ** 2nd-Deriv -1.19592165e-03 ** NO ** 3rd-Deriv 1.03909758e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.29000,9.19408] at 791 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsCr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsCr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsCr.dat") ==> Suspected discontinuity encountered at r=1.31000073e+00 (|T^5| = 3.16694665e+00) ==> Suspected discontinuity encountered at r=1.32000073e+00 (|T^5| = 2.74216260e+00) ==> Suspected discontinuity encountered at r=1.33000073e+00 (|T^5| = 2.37680160e+00) ==> Suspected discontinuity encountered at r=1.34000073e+00 (|T^5| = 2.06240687e+00) ==> Suspected discontinuity encountered at r=1.35000073e+00 (|T^5| = 1.79141989e+00) ==> Suspected discontinuity encountered at r=1.36000073e+00 (|T^5| = 1.55768233e+00) ==> Suspected discontinuity encountered at r=1.37000073e+00 (|T^5| = 1.35580058e+00) ==> Suspected discontinuity encountered at r=1.38000073e+00 (|T^5| = 1.18130583e+00) ==> Suspected discontinuity encountered at r=1.39000073e+00 (|T^5| = 1.03023785e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsCr.dat") ==> Suspected discontinuity encountered at r=1.31000073e+00 (|T^5| = 4.57902281e+01) ==> Suspected discontinuity encountered at r=1.32000073e+00 (|T^5| = 3.93607646e+01) ==> Suspected discontinuity encountered at r=1.33000073e+00 (|T^5| = 3.38549466e+01) ==> Suspected discontinuity encountered at r=1.34000073e+00 (|T^5| = 2.91487667e+01) ==> Suspected discontinuity encountered at r=1.35000073e+00 (|T^5| = 2.51546515e+01) ==> Suspected discontinuity encountered at r=1.36000073e+00 (|T^5| = 2.16776458e+01) ==> Suspected discontinuity encountered at r=1.37000073e+00 (|T^5| = 1.87796029e+01) ==> Suspected discontinuity encountered at r=1.38000073e+00 (|T^5| = 1.61888096e+01) ==> Suspected discontinuity encountered at r=1.39000073e+00 (|T^5| = 1.40621403e+01) ==> Suspected discontinuity encountered at r=1.40000073e+00 (|T^5| = 1.21715554e+01) ==> Suspected discontinuity encountered at r=1.41000073e+00 (|T^5| = 1.05530260e+01) ==> Suspected discontinuity encountered at r=1.42000073e+00 (|T^5| = 9.18899216e+00) ==> Suspected discontinuity encountered at r=1.43000073e+00 (|T^5| = 7.95743332e+00) ==> Suspected discontinuity encountered at r=1.44000073e+00 (|T^5| = 6.95381484e+00) ==> Suspected discontinuity encountered at r=1.45000073e+00 (|T^5| = 6.04216677e+00) ==> Suspected discontinuity encountered at r=1.46000073e+00 (|T^5| = 5.26947698e+00) ==> Suspected discontinuity encountered at r=1.47000073e+00 (|T^5| = 4.60077231e+00) ==> Suspected discontinuity encountered at r=1.48000073e+00 (|T^5| = 4.02109711e+00) ==> Suspected discontinuity encountered at r=1.49000073e+00 (|T^5| = 3.50841115e+00) ==> Suspected discontinuity encountered at r=1.50000073e+00 (|T^5| = 3.07710801e+00) ==> Suspected discontinuity encountered at r=1.51000073e+00 (|T^5| = 2.69579960e+00) ==> Suspected discontinuity encountered at r=1.52000073e+00 (|T^5| = 2.35144311e+00) ==> Suspected discontinuity encountered at r=1.53000073e+00 (|T^5| = 2.08210648e+00) ==> Suspected discontinuity encountered at r=1.54000073e+00 (|T^5| = 1.81028225e+00) ==> Suspected discontinuity encountered at r=1.55000073e+00 (|T^5| = 1.60154239e+00) ==> Suspected discontinuity encountered at r=1.56000073e+00 (|T^5| = 1.40563082e+00) ==> Suspected discontinuity encountered at r=1.57000073e+00 (|T^5| = 1.23665314e+00) ==> Suspected discontinuity encountered at r=1.58000073e+00 (|T^5| = 1.09119080e+00) ----------------------------------------------------------------------------------------------------- DIMER As--Cs ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.63000298e+00 -1.28321494e+00 35 70 none Cutoff separation: 1.29358300e+01 -3.37622400e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -3.37622400e-12 yes 1st-Deriv 5.81533261e-04 ** NO ** 2nd-Deriv -3.14554864e-04 ** NO ** 3rd-Deriv 1.94400036e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.81500,12.93583] at 1113 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsCs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsCs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsCs.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsCs.dat") ==> Suspected discontinuity encountered at r=1.83500149e+00 (|T^5| = 1.74970170e+00) ==> Suspected discontinuity encountered at r=1.84500149e+00 (|T^5| = 1.53944057e+00) ==> Suspected discontinuity encountered at r=1.85500149e+00 (|T^5| = 1.39905210e+00) ==> Suspected discontinuity encountered at r=1.86500149e+00 (|T^5| = 1.25422512e+00) ==> Suspected discontinuity encountered at r=1.87500149e+00 (|T^5| = 1.11313687e+00) ==> Suspected discontinuity encountered at r=1.88500149e+00 (|T^5| = 1.02510023e+00) ==> Suspected discontinuity encountered at r=1.29050015e+01 (|T^5| = 3.15664094e+00) ----------------------------------------------------------------------------------------------------- DIMER As--Cu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.50999912e+00 -2.84266221e+00 32 64 none Cutoff separation: 8.94462499e+00 -1.40473171e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.40473171e-11 yes 1st-Deriv 1.86305239e-03 ** NO ** 2nd-Deriv -1.45740105e-03 ** NO ** 3rd-Deriv 1.30260030e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.25500,8.94462] at 769 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsCu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsCu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsCu.dat") ==> Suspected discontinuity encountered at r=1.27499956e+00 (|T^5| = 4.38537184e+00) ==> Suspected discontinuity encountered at r=1.28499956e+00 (|T^5| = 3.78216919e+00) ==> Suspected discontinuity encountered at r=1.29499956e+00 (|T^5| = 3.26567685e+00) ==> Suspected discontinuity encountered at r=1.30499956e+00 (|T^5| = 2.82287692e+00) ==> Suspected discontinuity encountered at r=1.31499956e+00 (|T^5| = 2.44278757e+00) ==> Suspected discontinuity encountered at r=1.32499956e+00 (|T^5| = 2.11624320e+00) ==> Suspected discontinuity encountered at r=1.33499956e+00 (|T^5| = 1.83528027e+00) ==> Suspected discontinuity encountered at r=1.34499956e+00 (|T^5| = 1.59329238e+00) ==> Suspected discontinuity encountered at r=1.35499956e+00 (|T^5| = 1.38468916e+00) ==> Suspected discontinuity encountered at r=1.36499956e+00 (|T^5| = 1.20461497e+00) ==> Suspected discontinuity encountered at r=1.37499956e+00 (|T^5| = 1.04901604e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsCu.dat") ==> Suspected discontinuity encountered at r=1.27499956e+00 (|T^5| = 6.51576755e+01) ==> Suspected discontinuity encountered at r=1.28499956e+00 (|T^5| = 5.57853162e+01) ==> Suspected discontinuity encountered at r=1.29499956e+00 (|T^5| = 4.77117050e+01) ==> Suspected discontinuity encountered at r=1.30499956e+00 (|T^5| = 4.10322794e+01) ==> Suspected discontinuity encountered at r=1.31499956e+00 (|T^5| = 3.51519092e+01) ==> Suspected discontinuity encountered at r=1.32499956e+00 (|T^5| = 3.02742137e+01) ==> Suspected discontinuity encountered at r=1.33499956e+00 (|T^5| = 2.60444351e+01) ==> Suspected discontinuity encountered at r=1.34499956e+00 (|T^5| = 2.24335411e+01) ==> Suspected discontinuity encountered at r=1.35499956e+00 (|T^5| = 1.93771480e+01) ==> Suspected discontinuity encountered at r=1.36499956e+00 (|T^5| = 1.67113591e+01) ==> Suspected discontinuity encountered at r=1.37499956e+00 (|T^5| = 1.44530984e+01) ==> Suspected discontinuity encountered at r=1.38499956e+00 (|T^5| = 1.25184469e+01) ==> Suspected discontinuity encountered at r=1.39499956e+00 (|T^5| = 1.08367967e+01) ==> Suspected discontinuity encountered at r=1.40499956e+00 (|T^5| = 9.39054852e+00) ==> Suspected discontinuity encountered at r=1.41499956e+00 (|T^5| = 8.17708864e+00) ==> Suspected discontinuity encountered at r=1.42499956e+00 (|T^5| = 7.07595441e+00) ==> Suspected discontinuity encountered at r=1.43499956e+00 (|T^5| = 6.16978459e+00) ==> Suspected discontinuity encountered at r=1.44499956e+00 (|T^5| = 5.37557614e+00) ==> Suspected discontinuity encountered at r=1.45499956e+00 (|T^5| = 4.67050357e+00) ==> Suspected discontinuity encountered at r=1.46499956e+00 (|T^5| = 4.09317372e+00) ==> Suspected discontinuity encountered at r=1.47499956e+00 (|T^5| = 3.55212619e+00) ==> Suspected discontinuity encountered at r=1.48499956e+00 (|T^5| = 3.12198184e+00) ==> Suspected discontinuity encountered at r=1.49499956e+00 (|T^5| = 2.72125609e+00) ==> Suspected discontinuity encountered at r=1.50499956e+00 (|T^5| = 2.38523842e+00) ==> Suspected discontinuity encountered at r=1.51499956e+00 (|T^5| = 2.09078819e+00) ==> Suspected discontinuity encountered at r=1.52499956e+00 (|T^5| = 1.83095379e+00) ==> Suspected discontinuity encountered at r=1.53499956e+00 (|T^5| = 1.60944811e+00) ==> Suspected discontinuity encountered at r=1.54499956e+00 (|T^5| = 1.41315432e+00) ==> Suspected discontinuity encountered at r=1.55499956e+00 (|T^5| = 1.24199204e+00) ==> Suspected discontinuity encountered at r=1.56499956e+00 (|T^5| = 1.09400105e+00) ----------------------------------------------------------------------------------------------------- DIMER As--Db ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.68000161e+00 -3.77359477e+00 32 64 none Cutoff separation: 9.55043000e+00 -9.71680505e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -9.71680505e-12 yes 1st-Deriv 2.31631954e-03 ** NO ** 2nd-Deriv -1.69703849e-03 ** NO ** 3rd-Deriv 1.42057123e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.34000,9.55043] at 822 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsDb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsDb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsDb.dat") ==> Suspected discontinuity encountered at r=1.36000081e+00 (|T^5| = 3.76520014e+00) ==> Suspected discontinuity encountered at r=1.37000081e+00 (|T^5| = 3.27720712e+00) ==> Suspected discontinuity encountered at r=1.38000081e+00 (|T^5| = 2.85549080e+00) ==> Suspected discontinuity encountered at r=1.39000081e+00 (|T^5| = 2.49035687e+00) ==> Suspected discontinuity encountered at r=1.40000081e+00 (|T^5| = 2.17408827e+00) ==> Suspected discontinuity encountered at r=1.41000081e+00 (|T^5| = 1.89983227e+00) ==> Suspected discontinuity encountered at r=1.42000081e+00 (|T^5| = 1.66175323e+00) ==> Suspected discontinuity encountered at r=1.43000081e+00 (|T^5| = 1.45478922e+00) ==> Suspected discontinuity encountered at r=1.44000081e+00 (|T^5| = 1.27488753e+00) ==> Suspected discontinuity encountered at r=1.45000081e+00 (|T^5| = 1.11817038e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsDb.dat") ==> Suspected discontinuity encountered at r=1.36000081e+00 (|T^5| = 5.24905860e+01) ==> Suspected discontinuity encountered at r=1.37000081e+00 (|T^5| = 4.52788085e+01) ==> Suspected discontinuity encountered at r=1.38000081e+00 (|T^5| = 3.92270938e+01) ==> Suspected discontinuity encountered at r=1.39000081e+00 (|T^5| = 3.39357246e+01) ==> Suspected discontinuity encountered at r=1.40000081e+00 (|T^5| = 2.94308004e+01) ==> Suspected discontinuity encountered at r=1.41000081e+00 (|T^5| = 2.55203081e+01) ==> Suspected discontinuity encountered at r=1.42000081e+00 (|T^5| = 2.21813123e+01) ==> Suspected discontinuity encountered at r=1.43000081e+00 (|T^5| = 1.92686515e+01) ==> Suspected discontinuity encountered at r=1.44000081e+00 (|T^5| = 1.67846940e+01) ==> Suspected discontinuity encountered at r=1.45000081e+00 (|T^5| = 1.46139304e+01) ==> Suspected discontinuity encountered at r=1.46000081e+00 (|T^5| = 1.27401053e+01) ==> Suspected discontinuity encountered at r=1.47000081e+00 (|T^5| = 1.11111120e+01) ==> Suspected discontinuity encountered at r=1.48000081e+00 (|T^5| = 9.72645344e+00) ==> Suspected discontinuity encountered at r=1.49000081e+00 (|T^5| = 8.48547621e+00) ==> Suspected discontinuity encountered at r=1.50000081e+00 (|T^5| = 7.42935343e+00) ==> Suspected discontinuity encountered at r=1.51000081e+00 (|T^5| = 6.51818877e+00) ==> Suspected discontinuity encountered at r=1.52000081e+00 (|T^5| = 5.69552276e+00) ==> Suspected discontinuity encountered at r=1.53000081e+00 (|T^5| = 5.01213654e+00) ==> Suspected discontinuity encountered at r=1.54000081e+00 (|T^5| = 4.39535214e+00) ==> Suspected discontinuity encountered at r=1.55000081e+00 (|T^5| = 3.86405144e+00) ==> Suspected discontinuity encountered at r=1.56000081e+00 (|T^5| = 3.39483534e+00) ==> Suspected discontinuity encountered at r=1.57000081e+00 (|T^5| = 2.99982146e+00) ==> Suspected discontinuity encountered at r=1.58000081e+00 (|T^5| = 2.62371490e+00) ==> Suspected discontinuity encountered at r=1.59000081e+00 (|T^5| = 2.33583176e+00) ==> Suspected discontinuity encountered at r=1.60000081e+00 (|T^5| = 2.04225525e+00) ==> Suspected discontinuity encountered at r=1.61000081e+00 (|T^5| = 1.81643358e+00) ==> Suspected discontinuity encountered at r=1.62000081e+00 (|T^5| = 1.59536967e+00) ==> Suspected discontinuity encountered at r=1.63000081e+00 (|T^5| = 1.42019614e+00) ==> Suspected discontinuity encountered at r=1.64000081e+00 (|T^5| = 1.25027130e+00) ==> Suspected discontinuity encountered at r=1.65000081e+00 (|T^5| = 1.10884392e+00) ==> Suspected discontinuity encountered at r=9.52000081e+00 (|T^5| = 9.06780955e+00) ----------------------------------------------------------------------------------------------------- DIMER As--Ds ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.47000018e+00 -3.34203416e+00 32 64 none Cutoff separation: 8.80208001e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.22581292e-03 ** NO ** 2nd-Deriv -1.76942318e-03 ** NO ** 3rd-Deriv 1.60593054e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.23500,8.80208] at 757 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsDs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsDs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsDs.dat") ==> Suspected discontinuity encountered at r=1.25500009e+00 (|T^5| = 5.73567437e+00) ==> Suspected discontinuity encountered at r=1.26500009e+00 (|T^5| = 4.93520292e+00) ==> Suspected discontinuity encountered at r=1.27500009e+00 (|T^5| = 4.25138357e+00) ==> Suspected discontinuity encountered at r=1.28500009e+00 (|T^5| = 3.66664214e+00) ==> Suspected discontinuity encountered at r=1.29500009e+00 (|T^5| = 3.16585738e+00) ==> Suspected discontinuity encountered at r=1.30500009e+00 (|T^5| = 2.73658861e+00) ==> Suspected discontinuity encountered at r=1.31500009e+00 (|T^5| = 2.36813654e+00) ==> Suspected discontinuity encountered at r=1.32500009e+00 (|T^5| = 2.05153416e+00) ==> Suspected discontinuity encountered at r=1.33500009e+00 (|T^5| = 1.77914520e+00) ==> Suspected discontinuity encountered at r=1.34500009e+00 (|T^5| = 1.54458970e+00) ==> Suspected discontinuity encountered at r=1.35500009e+00 (|T^5| = 1.34231671e+00) ==> Suspected discontinuity encountered at r=1.36500009e+00 (|T^5| = 1.16777073e+00) ==> Suspected discontinuity encountered at r=1.37500009e+00 (|T^5| = 1.01690315e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsDs.dat") ==> Suspected discontinuity encountered at r=1.25500009e+00 (|T^5| = 8.65714352e+01) ==> Suspected discontinuity encountered at r=1.26500009e+00 (|T^5| = 7.38953991e+01) ==> Suspected discontinuity encountered at r=1.27500009e+00 (|T^5| = 6.31753677e+01) ==> Suspected discontinuity encountered at r=1.28500009e+00 (|T^5| = 5.40294568e+01) ==> Suspected discontinuity encountered at r=1.29500009e+00 (|T^5| = 4.63224413e+01) ==> Suspected discontinuity encountered at r=1.30500009e+00 (|T^5| = 3.97055305e+01) ==> Suspected discontinuity encountered at r=1.31500009e+00 (|T^5| = 3.41499514e+01) ==> Suspected discontinuity encountered at r=1.32500009e+00 (|T^5| = 2.93056783e+01) ==> Suspected discontinuity encountered at r=1.33500009e+00 (|T^5| = 2.52592021e+01) ==> Suspected discontinuity encountered at r=1.34500009e+00 (|T^5| = 2.17528657e+01) ==> Suspected discontinuity encountered at r=1.35500009e+00 (|T^5| = 1.87865001e+01) ==> Suspected discontinuity encountered at r=1.36500009e+00 (|T^5| = 1.61793264e+01) ==> Suspected discontinuity encountered at r=1.37500009e+00 (|T^5| = 1.40508739e+01) ==> Suspected discontinuity encountered at r=1.38500009e+00 (|T^5| = 1.21013778e+01) ==> Suspected discontinuity encountered at r=1.39500009e+00 (|T^5| = 1.05153571e+01) ==> Suspected discontinuity encountered at r=1.40500009e+00 (|T^5| = 9.12147441e+00) ==> Suspected discontinuity encountered at r=1.41500009e+00 (|T^5| = 7.89084770e+00) ==> Suspected discontinuity encountered at r=1.42500009e+00 (|T^5| = 6.89366619e+00) ==> Suspected discontinuity encountered at r=1.43500009e+00 (|T^5| = 5.96492647e+00) ==> Suspected discontinuity encountered at r=1.44500009e+00 (|T^5| = 5.21046979e+00) ==> Suspected discontinuity encountered at r=1.45500009e+00 (|T^5| = 4.53828641e+00) ==> Suspected discontinuity encountered at r=1.46500009e+00 (|T^5| = 3.95113572e+00) ==> Suspected discontinuity encountered at r=1.47500009e+00 (|T^5| = 3.46067388e+00) ==> Suspected discontinuity encountered at r=1.48500009e+00 (|T^5| = 3.01542125e+00) ==> Suspected discontinuity encountered at r=1.49500009e+00 (|T^5| = 2.64155943e+00) ==> Suspected discontinuity encountered at r=1.50500009e+00 (|T^5| = 2.31300164e+00) ==> Suspected discontinuity encountered at r=1.51500009e+00 (|T^5| = 2.02376657e+00) ==> Suspected discontinuity encountered at r=1.52500009e+00 (|T^5| = 1.77805687e+00) ==> Suspected discontinuity encountered at r=1.53500009e+00 (|T^5| = 1.55784355e+00) ==> Suspected discontinuity encountered at r=1.54500009e+00 (|T^5| = 1.37207433e+00) ==> Suspected discontinuity encountered at r=1.55500009e+00 (|T^5| = 1.20123240e+00) ==> Suspected discontinuity encountered at r=1.56500009e+00 (|T^5| = 1.06233078e+00) ----------------------------------------------------------------------------------------------------- DIMER As--Dy ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.10999998e+00 -1.65142838e+00 33 66 none Cutoff separation: 1.10827800e+01 -3.92989894e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -3.92989894e-12 yes 1st-Deriv 8.73523184e-04 ** NO ** 2nd-Deriv -5.51495372e-04 ** NO ** 3rd-Deriv 3.97820723e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.55500,11.08278] at 953 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsDy.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsDy.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsDy.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsDy.dat") ==> Suspected discontinuity encountered at r=1.57499999e+00 (|T^5| = 7.30088675e+00) ==> Suspected discontinuity encountered at r=1.58499999e+00 (|T^5| = 6.50257857e+00) ==> Suspected discontinuity encountered at r=1.59499999e+00 (|T^5| = 5.66976558e+00) ==> Suspected discontinuity encountered at r=1.60499999e+00 (|T^5| = 5.04760816e+00) ==> Suspected discontinuity encountered at r=1.61499999e+00 (|T^5| = 4.44723193e+00) ==> Suspected discontinuity encountered at r=1.62499999e+00 (|T^5| = 3.92934296e+00) ==> Suspected discontinuity encountered at r=1.63499999e+00 (|T^5| = 3.47693402e+00) ==> Suspected discontinuity encountered at r=1.64499999e+00 (|T^5| = 3.08448174e+00) ==> Suspected discontinuity encountered at r=1.65499999e+00 (|T^5| = 2.72915255e+00) ==> Suspected discontinuity encountered at r=1.66499999e+00 (|T^5| = 2.41518379e+00) ==> Suspected discontinuity encountered at r=1.67499999e+00 (|T^5| = 2.15440397e+00) ==> Suspected discontinuity encountered at r=1.68499999e+00 (|T^5| = 1.90272798e+00) ==> Suspected discontinuity encountered at r=1.69499999e+00 (|T^5| = 1.68624782e+00) ==> Suspected discontinuity encountered at r=1.70499999e+00 (|T^5| = 1.53688832e+00) ==> Suspected discontinuity encountered at r=1.71499999e+00 (|T^5| = 1.31701716e+00) ==> Suspected discontinuity encountered at r=1.72499999e+00 (|T^5| = 1.19715657e+00) ==> Suspected discontinuity encountered at r=1.73499999e+00 (|T^5| = 1.06219373e+00) ----------------------------------------------------------------------------------------------------- DIMER As--Er ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.08000218e+00 -1.70872172e+00 34 68 none Cutoff separation: 1.09758800e+01 -2.21418630e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.21418630e-12 yes 1st-Deriv 9.12631372e-04 ** NO ** 2nd-Deriv -5.81797957e-04 ** NO ** 3rd-Deriv 4.23766956e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.54000,10.97588] at 944 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsEr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsEr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsEr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsEr.dat") ==> Suspected discontinuity encountered at r=1.56000109e+00 (|T^5| = 8.18840828e+00) ==> Suspected discontinuity encountered at r=1.57000109e+00 (|T^5| = 7.19278341e+00) ==> Suspected discontinuity encountered at r=1.58000109e+00 (|T^5| = 6.34378661e+00) ==> Suspected discontinuity encountered at r=1.59000109e+00 (|T^5| = 5.58355445e+00) ==> Suspected discontinuity encountered at r=1.60000109e+00 (|T^5| = 4.94475063e+00) ==> Suspected discontinuity encountered at r=1.61000109e+00 (|T^5| = 4.34819773e+00) ==> Suspected discontinuity encountered at r=1.62000109e+00 (|T^5| = 3.85259186e+00) ==> Suspected discontinuity encountered at r=1.63000109e+00 (|T^5| = 3.41217332e+00) ==> Suspected discontinuity encountered at r=1.64000109e+00 (|T^5| = 3.00504529e+00) ==> Suspected discontinuity encountered at r=1.65000109e+00 (|T^5| = 2.68043689e+00) ==> Suspected discontinuity encountered at r=1.66000109e+00 (|T^5| = 2.35495304e+00) ==> Suspected discontinuity encountered at r=1.67000109e+00 (|T^5| = 2.11508126e+00) ==> Suspected discontinuity encountered at r=1.68000109e+00 (|T^5| = 1.84879889e+00) ==> Suspected discontinuity encountered at r=1.69000109e+00 (|T^5| = 1.66441720e+00) ==> Suspected discontinuity encountered at r=1.70000109e+00 (|T^5| = 1.46293487e+00) ==> Suspected discontinuity encountered at r=1.71000109e+00 (|T^5| = 1.33843857e+00) ==> Suspected discontinuity encountered at r=1.72000109e+00 (|T^5| = 1.13116484e+00) ==> Suspected discontinuity encountered at r=1.73000109e+00 (|T^5| = 1.04943114e+00) ----------------------------------------------------------------------------------------------------- DIMER As--Es ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.84000297e+00 -1.56668253e+00 34 68 none Cutoff separation: 1.01206300e+01 -5.94063514e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -5.94063514e-12 yes 1st-Deriv 9.07474191e-04 ** NO ** 2nd-Deriv -6.27397645e-04 ** NO ** 3rd-Deriv 4.95598042e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.42000,10.12063] at 871 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsEs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsEs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsEs.dat") ==> Suspected discontinuity encountered at r=1.44000148e+00 (|T^5| = 1.06179565e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsEs.dat") ==> Suspected discontinuity encountered at r=1.44000148e+00 (|T^5| = 1.39944352e+01) ==> Suspected discontinuity encountered at r=1.45000148e+00 (|T^5| = 1.21550825e+01) ==> Suspected discontinuity encountered at r=1.46000148e+00 (|T^5| = 1.06271334e+01) ==> Suspected discontinuity encountered at r=1.47000148e+00 (|T^5| = 9.24507693e+00) ==> Suspected discontinuity encountered at r=1.48000148e+00 (|T^5| = 8.10105224e+00) ==> Suspected discontinuity encountered at r=1.49000148e+00 (|T^5| = 7.06314868e+00) ==> Suspected discontinuity encountered at r=1.50000148e+00 (|T^5| = 6.20084308e+00) ==> Suspected discontinuity encountered at r=1.51000148e+00 (|T^5| = 5.40879841e+00) ==> Suspected discontinuity encountered at r=1.52000148e+00 (|T^5| = 4.75882990e+00) ==> Suspected discontinuity encountered at r=1.53000148e+00 (|T^5| = 4.17285535e+00) ==> Suspected discontinuity encountered at r=1.54000148e+00 (|T^5| = 3.65227987e+00) ==> Suspected discontinuity encountered at r=1.55000148e+00 (|T^5| = 3.22835508e+00) ==> Suspected discontinuity encountered at r=1.56000148e+00 (|T^5| = 2.82089283e+00) ==> Suspected discontinuity encountered at r=1.57000148e+00 (|T^5| = 2.49920223e+00) ==> Suspected discontinuity encountered at r=1.58000148e+00 (|T^5| = 2.19381804e+00) ==> Suspected discontinuity encountered at r=1.59000148e+00 (|T^5| = 1.93012620e+00) ==> Suspected discontinuity encountered at r=1.60000148e+00 (|T^5| = 1.71457755e+00) ==> Suspected discontinuity encountered at r=1.61000148e+00 (|T^5| = 1.50869999e+00) ==> Suspected discontinuity encountered at r=1.62000148e+00 (|T^5| = 1.32783078e+00) ==> Suspected discontinuity encountered at r=1.63000148e+00 (|T^5| = 1.18295825e+00) ==> Suspected discontinuity encountered at r=1.64000148e+00 (|T^5| = 1.04362757e+00) ==> Suspected discontinuity encountered at r=1.00900015e+01 (|T^5| = 4.88123388e+00) ----------------------------------------------------------------------------------------------------- DIMER As--Eu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.17000120e+00 -1.30349899e+00 33 66 none Cutoff separation: 1.12965800e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 6.76443709e-04 ** NO ** 2nd-Deriv -4.18992107e-04 ** NO ** 3rd-Deriv 2.96445935e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.58500,11.29658] at 972 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsEu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsEu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsEu.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsEu.dat") ==> Suspected discontinuity encountered at r=1.60500060e+00 (|T^5| = 4.98791517e+00) ==> Suspected discontinuity encountered at r=1.61500060e+00 (|T^5| = 4.43387919e+00) ==> Suspected discontinuity encountered at r=1.62500060e+00 (|T^5| = 3.88867179e+00) ==> Suspected discontinuity encountered at r=1.63500060e+00 (|T^5| = 3.45491460e+00) ==> Suspected discontinuity encountered at r=1.64500060e+00 (|T^5| = 3.06616075e+00) ==> Suspected discontinuity encountered at r=1.65500060e+00 (|T^5| = 2.70283333e+00) ==> Suspected discontinuity encountered at r=1.66500060e+00 (|T^5| = 2.40750475e+00) ==> Suspected discontinuity encountered at r=1.67500060e+00 (|T^5| = 2.12980212e+00) ==> Suspected discontinuity encountered at r=1.68500060e+00 (|T^5| = 1.89174949e+00) ==> Suspected discontinuity encountered at r=1.69500060e+00 (|T^5| = 1.67879081e+00) ==> Suspected discontinuity encountered at r=1.70500060e+00 (|T^5| = 1.51917909e+00) ==> Suspected discontinuity encountered at r=1.71500060e+00 (|T^5| = 1.31301688e+00) ==> Suspected discontinuity encountered at r=1.72500060e+00 (|T^5| = 1.18328237e+00) ==> Suspected discontinuity encountered at r=1.73500060e+00 (|T^5| = 1.05891908e+00) ==> Suspected discontinuity encountered at r=1.12650006e+01 (|T^5| = 8.11621313e+00) ----------------------------------------------------------------------------------------------------- DIMER As--F ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.75999804e+00 -2.51929977e+00 30 60 none Cutoff separation: 6.27193000e+00 -6.40419662e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -6.40419662e-12 yes 1st-Deriv 2.35471252e-03 ** NO ** 2nd-Deriv -2.62695626e-03 ** NO ** 3rd-Deriv 3.34846589e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [0.88000,6.27193] at 540 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsF.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsF.dat") ==> Suspected discontinuity encountered at r=8.99999021e-01 (|T^5| = 2.00983061e+00) ==> Suspected discontinuity encountered at r=9.09999021e-01 (|T^5| = 1.64865745e+00) ==> Suspected discontinuity encountered at r=9.19999021e-01 (|T^5| = 1.35530039e+00) ==> Suspected discontinuity encountered at r=9.29999021e-01 (|T^5| = 1.11648925e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsF.dat") ==> Suspected discontinuity encountered at r=8.99999021e-01 (|T^5| = 4.00303979e+01) ==> Suspected discontinuity encountered at r=9.09999021e-01 (|T^5| = 3.24782589e+01) ==> Suspected discontinuity encountered at r=9.19999021e-01 (|T^5| = 2.64108952e+01) ==> Suspected discontinuity encountered at r=9.29999021e-01 (|T^5| = 2.15248059e+01) ==> Suspected discontinuity encountered at r=9.39999021e-01 (|T^5| = 1.75808632e+01) ==> Suspected discontinuity encountered at r=9.49999021e-01 (|T^5| = 1.43901625e+01) ==> Suspected discontinuity encountered at r=9.59999021e-01 (|T^5| = 1.18031476e+01) ==> Suspected discontinuity encountered at r=9.69999021e-01 (|T^5| = 9.70096698e+00) ==> Suspected discontinuity encountered at r=9.79999021e-01 (|T^5| = 7.98918101e+00) ==> Suspected discontinuity encountered at r=9.89999021e-01 (|T^5| = 6.59232228e+00) ==> Suspected discontinuity encountered at r=9.99999021e-01 (|T^5| = 5.45017087e+00) ==> Suspected discontinuity encountered at r=1.00999902e+00 (|T^5| = 4.51435979e+00) ==> Suspected discontinuity encountered at r=1.01999902e+00 (|T^5| = 3.74615289e+00) ==> Suspected discontinuity encountered at r=1.02999902e+00 (|T^5| = 3.11427982e+00) ==> Suspected discontinuity encountered at r=1.03999902e+00 (|T^5| = 2.59358482e+00) ==> Suspected discontinuity encountered at r=1.04999902e+00 (|T^5| = 2.16370203e+00) ==> Suspected discontinuity encountered at r=1.05999902e+00 (|T^5| = 1.80815653e+00) ==> Suspected discontinuity encountered at r=1.06999902e+00 (|T^5| = 1.51355615e+00) ==> Suspected discontinuity encountered at r=1.07999902e+00 (|T^5| = 1.26904490e+00) ==> Suspected discontinuity encountered at r=1.08999902e+00 (|T^5| = 1.06574263e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsF.dat") ==> Suspected discontinuity encountered at r=8.99999021e-01 (|T^5| = 8.41501535e+02) ==> Suspected discontinuity encountered at r=9.09999021e-01 (|T^5| = 6.75384646e+02) ==> Suspected discontinuity encountered at r=9.19999021e-01 (|T^5| = 5.43211591e+02) ==> Suspected discontinuity encountered at r=9.29999021e-01 (|T^5| = 4.37985680e+02) ==> Suspected discontinuity encountered at r=9.39999021e-01 (|T^5| = 3.53967957e+02) ==> Suspected discontinuity encountered at r=9.49999021e-01 (|T^5| = 2.86689020e+02) ==> Suspected discontinuity encountered at r=9.59999021e-01 (|T^5| = 2.32706160e+02) ==> Suspected discontinuity encountered at r=9.69999021e-01 (|T^5| = 1.89306154e+02) ==> Suspected discontinuity encountered at r=9.79999021e-01 (|T^5| = 1.54323718e+02) ==> Suspected discontinuity encountered at r=9.89999021e-01 (|T^5| = 1.26055534e+02) ==> Suspected discontinuity encountered at r=9.99999021e-01 (|T^5| = 1.03183723e+02) ==> Suspected discontinuity encountered at r=1.00999902e+00 (|T^5| = 8.46284894e+01) ==> Suspected discontinuity encountered at r=1.01999902e+00 (|T^5| = 6.95434381e+01) ==> Suspected discontinuity encountered at r=1.02999902e+00 (|T^5| = 5.72474973e+01) ==> Suspected discontinuity encountered at r=1.03999902e+00 (|T^5| = 4.72313774e+01) ==> Suspected discontinuity encountered at r=1.04999902e+00 (|T^5| = 3.90272883e+01) ==> Suspected discontinuity encountered at r=1.05999902e+00 (|T^5| = 3.23029254e+01) ==> Suspected discontinuity encountered at r=1.06999902e+00 (|T^5| = 2.68005722e+01) ==> Suspected discontinuity encountered at r=1.07999902e+00 (|T^5| = 2.22514333e+01) ==> Suspected discontinuity encountered at r=1.08999902e+00 (|T^5| = 1.85277442e+01) ==> Suspected discontinuity encountered at r=1.09999902e+00 (|T^5| = 1.54374002e+01) ==> Suspected discontinuity encountered at r=1.10999902e+00 (|T^5| = 1.28914310e+01) ==> Suspected discontinuity encountered at r=1.11999902e+00 (|T^5| = 1.07795439e+01) ==> Suspected discontinuity encountered at r=1.12999902e+00 (|T^5| = 9.02972662e+00) ==> Suspected discontinuity encountered at r=1.13999902e+00 (|T^5| = 7.57397125e+00) ==> Suspected discontinuity encountered at r=1.14999902e+00 (|T^5| = 6.36246264e+00) ==> Suspected discontinuity encountered at r=1.15999902e+00 (|T^5| = 5.35681019e+00) ==> Suspected discontinuity encountered at r=1.16999902e+00 (|T^5| = 4.50967938e+00) ==> Suspected discontinuity encountered at r=1.17999902e+00 (|T^5| = 3.80818568e+00) ==> Suspected discontinuity encountered at r=1.18999902e+00 (|T^5| = 3.21793720e+00) ==> Suspected discontinuity encountered at r=1.19999902e+00 (|T^5| = 2.72240202e+00) ==> Suspected discontinuity encountered at r=1.20999902e+00 (|T^5| = 2.30724756e+00) ==> Suspected discontinuity encountered at r=1.21999902e+00 (|T^5| = 1.95840595e+00) ==> Suspected discontinuity encountered at r=1.22999902e+00 (|T^5| = 1.66332761e+00) ==> Suspected discontinuity encountered at r=1.23999902e+00 (|T^5| = 1.41534065e+00) ==> Suspected discontinuity encountered at r=1.24999902e+00 (|T^5| = 1.20594145e+00) ==> Suspected discontinuity encountered at r=1.25999902e+00 (|T^5| = 1.02830252e+00) ==> Suspected discontinuity encountered at r=6.23999902e+00 (|T^5| = 6.99528204e+01) ----------------------------------------------------------------------------------------------------- DIMER As--Fe ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.50999912e+00 -2.16356904e+00 32 64 none Cutoff separation: 8.94462499e+00 -1.06915067e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.06915067e-11 yes 1st-Deriv 1.41798151e-03 ** NO ** 2nd-Deriv -1.10923760e-03 ** NO ** 3rd-Deriv 9.91417712e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.25500,8.94462] at 769 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsFe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsFe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsFe.dat") ==> Suspected discontinuity encountered at r=1.27499956e+00 (|T^5| = 3.33773642e+00) ==> Suspected discontinuity encountered at r=1.28499956e+00 (|T^5| = 2.87863531e+00) ==> Suspected discontinuity encountered at r=1.29499956e+00 (|T^5| = 2.48552624e+00) ==> Suspected discontinuity encountered at r=1.30499956e+00 (|T^5| = 2.14851313e+00) ==> Suspected discontinuity encountered at r=1.31499956e+00 (|T^5| = 1.85921802e+00) ==> Suspected discontinuity encountered at r=1.32499956e+00 (|T^5| = 1.61068995e+00) ==> Suspected discontinuity encountered at r=1.33499956e+00 (|T^5| = 1.39684183e+00) ==> Suspected discontinuity encountered at r=1.34499956e+00 (|T^5| = 1.21266779e+00) ==> Suspected discontinuity encountered at r=1.35499956e+00 (|T^5| = 1.05389381e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsFe.dat") ==> Suspected discontinuity encountered at r=1.27499956e+00 (|T^5| = 4.95854792e+01) ==> Suspected discontinuity encountered at r=1.28499956e+00 (|T^5| = 4.24574126e+01) ==> Suspected discontinuity encountered at r=1.29499956e+00 (|T^5| = 3.63206317e+01) ==> Suspected discontinuity encountered at r=1.30499956e+00 (|T^5| = 3.12235978e+01) ==> Suspected discontinuity encountered at r=1.31499956e+00 (|T^5| = 2.67564073e+01) ==> Suspected discontinuity encountered at r=1.32499956e+00 (|T^5| = 2.30430212e+01) ==> Suspected discontinuity encountered at r=1.33499956e+00 (|T^5| = 1.98208880e+01) ==> Suspected discontinuity encountered at r=1.34499956e+00 (|T^5| = 1.70760026e+01) ==> Suspected discontinuity encountered at r=1.35499956e+00 (|T^5| = 1.47459244e+01) ==> Suspected discontinuity encountered at r=1.36499956e+00 (|T^5| = 1.27209192e+01) ==> Suspected discontinuity encountered at r=1.37499956e+00 (|T^5| = 1.09996294e+01) ==> Suspected discontinuity encountered at r=1.38499956e+00 (|T^5| = 9.52902803e+00) ==> Suspected discontinuity encountered at r=1.39499956e+00 (|T^5| = 8.24497646e+00) ==> Suspected discontinuity encountered at r=1.40499956e+00 (|T^5| = 7.15084936e+00) ==> Suspected discontinuity encountered at r=1.41499956e+00 (|T^5| = 6.22115207e+00) ==> Suspected discontinuity encountered at r=1.42499956e+00 (|T^5| = 5.38648061e+00) ==> Suspected discontinuity encountered at r=1.43499956e+00 (|T^5| = 4.69612775e+00) ==> Suspected discontinuity encountered at r=1.44499956e+00 (|T^5| = 4.09023163e+00) ==> Suspected discontinuity encountered at r=1.45499956e+00 (|T^5| = 3.55643408e+00) ==> Suspected discontinuity encountered at r=1.46499956e+00 (|T^5| = 3.11372803e+00) ==> Suspected discontinuity encountered at r=1.47499956e+00 (|T^5| = 2.70444199e+00) ==> Suspected discontinuity encountered at r=1.48499956e+00 (|T^5| = 2.37623289e+00) ==> Suspected discontinuity encountered at r=1.49499956e+00 (|T^5| = 2.07054455e+00) ==> Suspected discontinuity encountered at r=1.50499956e+00 (|T^5| = 1.81592877e+00) ==> Suspected discontinuity encountered at r=1.51499956e+00 (|T^5| = 1.59112480e+00) ==> Suspected discontinuity encountered at r=1.52499956e+00 (|T^5| = 1.39367337e+00) ==> Suspected discontinuity encountered at r=1.53499956e+00 (|T^5| = 1.22479920e+00) ==> Suspected discontinuity encountered at r=1.54499956e+00 (|T^5| = 1.07579744e+00) ----------------------------------------------------------------------------------------------------- DIMER As--Fl ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.62000040e+00 -1.74796485e+00 32 64 none Cutoff separation: 9.33663000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.09749599e-03 ** NO ** 2nd-Deriv -8.22571559e-04 ** NO ** 3rd-Deriv 7.03939665e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.31000,9.33663] at 803 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsFl.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsFl.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsFl.dat") ==> Suspected discontinuity encountered at r=1.33000020e+00 (|T^5| = 2.02778422e+00) ==> Suspected discontinuity encountered at r=1.34000020e+00 (|T^5| = 1.75952467e+00) ==> Suspected discontinuity encountered at r=1.35000020e+00 (|T^5| = 1.52836765e+00) ==> Suspected discontinuity encountered at r=1.36000020e+00 (|T^5| = 1.32894259e+00) ==> Suspected discontinuity encountered at r=1.37000020e+00 (|T^5| = 1.15673553e+00) ==> Suspected discontinuity encountered at r=1.38000020e+00 (|T^5| = 1.00782214e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsFl.dat") ==> Suspected discontinuity encountered at r=1.33000020e+00 (|T^5| = 2.89251354e+01) ==> Suspected discontinuity encountered at r=1.34000020e+00 (|T^5| = 2.48400513e+01) ==> Suspected discontinuity encountered at r=1.35000020e+00 (|T^5| = 2.14679293e+01) ==> Suspected discontinuity encountered at r=1.36000020e+00 (|T^5| = 1.85003933e+01) ==> Suspected discontinuity encountered at r=1.37000020e+00 (|T^5| = 1.60100058e+01) ==> Suspected discontinuity encountered at r=1.38000020e+00 (|T^5| = 1.38216961e+01) ==> Suspected discontinuity encountered at r=1.39000020e+00 (|T^5| = 1.19872862e+01) ==> Suspected discontinuity encountered at r=1.40000020e+00 (|T^5| = 1.03991792e+01) ==> Suspected discontinuity encountered at r=1.41000020e+00 (|T^5| = 8.98391778e+00) ==> Suspected discontinuity encountered at r=1.42000020e+00 (|T^5| = 7.85020428e+00) ==> Suspected discontinuity encountered at r=1.43000020e+00 (|T^5| = 6.79339339e+00) ==> Suspected discontinuity encountered at r=1.44000020e+00 (|T^5| = 5.92271602e+00) ==> Suspected discontinuity encountered at r=1.45000020e+00 (|T^5| = 5.15860965e+00) ==> Suspected discontinuity encountered at r=1.46000020e+00 (|T^5| = 4.49811253e+00) ==> Suspected discontinuity encountered at r=1.47000020e+00 (|T^5| = 3.92471241e+00) ==> Suspected discontinuity encountered at r=1.48000020e+00 (|T^5| = 3.42397175e+00) ==> Suspected discontinuity encountered at r=1.49000020e+00 (|T^5| = 3.00553910e+00) ==> Suspected discontinuity encountered at r=1.50000020e+00 (|T^5| = 2.61647185e+00) ==> Suspected discontinuity encountered at r=1.51000020e+00 (|T^5| = 2.29770659e+00) ==> Suspected discontinuity encountered at r=1.52000020e+00 (|T^5| = 2.01670856e+00) ==> Suspected discontinuity encountered at r=1.53000020e+00 (|T^5| = 1.76615667e+00) ==> Suspected discontinuity encountered at r=1.54000020e+00 (|T^5| = 1.54997543e+00) ==> Suspected discontinuity encountered at r=1.55000020e+00 (|T^5| = 1.36498162e+00) ==> Suspected discontinuity encountered at r=1.56000020e+00 (|T^5| = 1.19959251e+00) ==> Suspected discontinuity encountered at r=1.57000020e+00 (|T^5| = 1.05495878e+00) ----------------------------------------------------------------------------------------------------- DIMER As--Fm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.85999962e+00 -1.62103576e+00 34 68 none Cutoff separation: 1.01918800e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 9.32398161e-04 ** NO ** 2nd-Deriv -6.40116648e-04 ** NO ** 3rd-Deriv 5.01824579e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.43000,10.19188] at 877 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsFm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsFm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsFm.dat") ==> Suspected discontinuity encountered at r=1.44999981e+00 (|T^5| = 1.04835605e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsFm.dat") ==> Suspected discontinuity encountered at r=1.44999981e+00 (|T^5| = 1.37169535e+01) ==> Suspected discontinuity encountered at r=1.45999981e+00 (|T^5| = 1.19420793e+01) ==> Suspected discontinuity encountered at r=1.46999981e+00 (|T^5| = 1.04221585e+01) ==> Suspected discontinuity encountered at r=1.47999981e+00 (|T^5| = 9.10640313e+00) ==> Suspected discontinuity encountered at r=1.48999981e+00 (|T^5| = 7.95128315e+00) ==> Suspected discontinuity encountered at r=1.49999981e+00 (|T^5| = 6.98853475e+00) ==> Suspected discontinuity encountered at r=1.50999981e+00 (|T^5| = 6.08234296e+00) ==> Suspected discontinuity encountered at r=1.51999981e+00 (|T^5| = 5.35993703e+00) ==> Suspected discontinuity encountered at r=1.52999981e+00 (|T^5| = 4.68921429e+00) ==> Suspected discontinuity encountered at r=1.53999981e+00 (|T^5| = 4.12412003e+00) ==> Suspected discontinuity encountered at r=1.54999981e+00 (|T^5| = 3.62156138e+00) ==> Suspected discontinuity encountered at r=1.55999981e+00 (|T^5| = 3.18410807e+00) ==> Suspected discontinuity encountered at r=1.56999981e+00 (|T^5| = 2.80879833e+00) ==> Suspected discontinuity encountered at r=1.57999981e+00 (|T^5| = 2.46917417e+00) ==> Suspected discontinuity encountered at r=1.58999981e+00 (|T^5| = 2.17767702e+00) ==> Suspected discontinuity encountered at r=1.59999981e+00 (|T^5| = 1.92534414e+00) ==> Suspected discontinuity encountered at r=1.60999981e+00 (|T^5| = 1.69413210e+00) ==> Suspected discontinuity encountered at r=1.61999981e+00 (|T^5| = 1.50810498e+00) ==> Suspected discontinuity encountered at r=1.62999981e+00 (|T^5| = 1.31774279e+00) ==> Suspected discontinuity encountered at r=1.63999981e+00 (|T^5| = 1.18200762e+00) ==> Suspected discontinuity encountered at r=1.64999981e+00 (|T^5| = 1.03659963e+00) ==> Suspected discontinuity encountered at r=1.01599998e+01 (|T^5| = 1.49436933e+01) ----------------------------------------------------------------------------------------------------- DIMER As--Fr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.78999872e+00 -1.21736460e+00 35 70 none Cutoff separation: 1.35060300e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 5.28389668e-04 ** NO ** 2nd-Deriv -2.73747576e-04 ** NO ** 3rd-Deriv 1.61983686e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.89500,13.50603] at 1162 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsFr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsFr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsFr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsFr.dat") ==> Suspected discontinuity encountered at r=1.91499936e+00 (|T^5| = 1.17964539e+00) ==> Suspected discontinuity encountered at r=1.92499936e+00 (|T^5| = 1.04780761e+00) ==> Suspected discontinuity encountered at r=1.34749994e+01 (|T^5| = 3.41255221e+00) ----------------------------------------------------------------------------------------------------- DIMER As--Ga ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.40999898e+00 -2.05082933e+00 33 66 none Cutoff separation: 8.58826500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.39986365e-03 ** NO ** 2nd-Deriv -1.14052354e-03 ** NO ** 3rd-Deriv 1.06111784e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.20500,8.58827] at 739 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsGa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsGa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsGa.dat") ==> Suspected discontinuity encountered at r=1.22499949e+00 (|T^5| = 4.14283719e+00) ==> Suspected discontinuity encountered at r=1.23499949e+00 (|T^5| = 3.55161107e+00) ==> Suspected discontinuity encountered at r=1.24499949e+00 (|T^5| = 3.04855409e+00) ==> Suspected discontinuity encountered at r=1.25499949e+00 (|T^5| = 2.61993182e+00) ==> Suspected discontinuity encountered at r=1.26499949e+00 (|T^5| = 2.25421960e+00) ==> Suspected discontinuity encountered at r=1.27499949e+00 (|T^5| = 1.94192671e+00) ==> Suspected discontinuity encountered at r=1.28499949e+00 (|T^5| = 1.67476264e+00) ==> Suspected discontinuity encountered at r=1.29499949e+00 (|T^5| = 1.44604110e+00) ==> Suspected discontinuity encountered at r=1.30499949e+00 (|T^5| = 1.24995995e+00) ==> Suspected discontinuity encountered at r=1.31499949e+00 (|T^5| = 1.08165159e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsGa.dat") ==> Suspected discontinuity encountered at r=1.22499949e+00 (|T^5| = 6.40609834e+01) ==> Suspected discontinuity encountered at r=1.23499949e+00 (|T^5| = 5.44664869e+01) ==> Suspected discontinuity encountered at r=1.24499949e+00 (|T^5| = 4.63668455e+01) ==> Suspected discontinuity encountered at r=1.25499949e+00 (|T^5| = 3.95567699e+01) ==> Suspected discontinuity encountered at r=1.26499949e+00 (|T^5| = 3.37408758e+01) ==> Suspected discontinuity encountered at r=1.27499949e+00 (|T^5| = 2.88613346e+01) ==> Suspected discontinuity encountered at r=1.28499949e+00 (|T^5| = 2.46880294e+01) ==> Suspected discontinuity encountered at r=1.29499949e+00 (|T^5| = 2.11446832e+01) ==> Suspected discontinuity encountered at r=1.30499949e+00 (|T^5| = 1.81534926e+01) ==> Suspected discontinuity encountered at r=1.31499949e+00 (|T^5| = 1.55833448e+01) ==> Suspected discontinuity encountered at r=1.32499949e+00 (|T^5| = 1.33970173e+01) ==> Suspected discontinuity encountered at r=1.33499949e+00 (|T^5| = 1.15342354e+01) ==> Suspected discontinuity encountered at r=1.34499949e+00 (|T^5| = 9.93562177e+00) ==> Suspected discontinuity encountered at r=1.35499949e+00 (|T^5| = 8.57731478e+00) ==> Suspected discontinuity encountered at r=1.36499949e+00 (|T^5| = 7.40348523e+00) ==> Suspected discontinuity encountered at r=1.37499949e+00 (|T^5| = 6.39788685e+00) ==> Suspected discontinuity encountered at r=1.38499949e+00 (|T^5| = 5.54447807e+00) ==> Suspected discontinuity encountered at r=1.39499949e+00 (|T^5| = 4.79663069e+00) ==> Suspected discontinuity encountered at r=1.40499949e+00 (|T^5| = 4.16197979e+00) ==> Suspected discontinuity encountered at r=1.41499949e+00 (|T^5| = 3.61243905e+00) ==> Suspected discontinuity encountered at r=1.42499949e+00 (|T^5| = 3.14281992e+00) ==> Suspected discontinuity encountered at r=1.43499949e+00 (|T^5| = 2.72619832e+00) ==> Suspected discontinuity encountered at r=1.44499949e+00 (|T^5| = 2.37999898e+00) ==> Suspected discontinuity encountered at r=1.45499949e+00 (|T^5| = 2.07180106e+00) ==> Suspected discontinuity encountered at r=1.46499949e+00 (|T^5| = 1.80667691e+00) ==> Suspected discontinuity encountered at r=1.47499949e+00 (|T^5| = 1.57780733e+00) ==> Suspected discontinuity encountered at r=1.48499949e+00 (|T^5| = 1.37935063e+00) ==> Suspected discontinuity encountered at r=1.49499949e+00 (|T^5| = 1.20507684e+00) ==> Suspected discontinuity encountered at r=1.50499949e+00 (|T^5| = 1.05730124e+00) ==> Suspected discontinuity encountered at r=8.55499949e+00 (|T^5| = 8.51879152e+00) ----------------------------------------------------------------------------------------------------- DIMER As--Gd ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.14999892e+00 -2.88059391e+00 33 66 none Cutoff separation: 1.12253300e+01 -2.91673543e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.91673543e-12 yes 1st-Deriv 1.50433307e-03 ** NO ** 2nd-Deriv -9.37693777e-04 ** NO ** 3rd-Deriv 6.67814967e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.57500,11.22533] at 966 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsGd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsGd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsGd.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsGd.dat") ==> Suspected discontinuity encountered at r=1.59499946e+00 (|T^5| = 1.16718996e+01) ==> Suspected discontinuity encountered at r=1.60499946e+00 (|T^5| = 1.02072563e+01) ==> Suspected discontinuity encountered at r=1.61499946e+00 (|T^5| = 9.01596853e+00) ==> Suspected discontinuity encountered at r=1.62499946e+00 (|T^5| = 8.04876073e+00) ==> Suspected discontinuity encountered at r=1.63499946e+00 (|T^5| = 7.02921517e+00) ==> Suspected discontinuity encountered at r=1.64499946e+00 (|T^5| = 6.28438042e+00) ==> Suspected discontinuity encountered at r=1.65499946e+00 (|T^5| = 5.55147132e+00) ==> Suspected discontinuity encountered at r=1.66499946e+00 (|T^5| = 4.90562683e+00) ==> Suspected discontinuity encountered at r=1.67499946e+00 (|T^5| = 4.39724646e+00) ==> Suspected discontinuity encountered at r=1.68499946e+00 (|T^5| = 3.83729622e+00) ==> Suspected discontinuity encountered at r=1.69499946e+00 (|T^5| = 3.47575669e+00) ==> Suspected discontinuity encountered at r=1.70499946e+00 (|T^5| = 3.07380424e+00) ==> Suspected discontinuity encountered at r=1.71499946e+00 (|T^5| = 2.71830978e+00) ==> Suspected discontinuity encountered at r=1.72499946e+00 (|T^5| = 2.41087548e+00) ==> Suspected discontinuity encountered at r=1.73499946e+00 (|T^5| = 2.17537269e+00) ==> Suspected discontinuity encountered at r=1.74499946e+00 (|T^5| = 1.93239991e+00) ==> Suspected discontinuity encountered at r=1.75499946e+00 (|T^5| = 1.71950245e+00) ==> Suspected discontinuity encountered at r=1.76499946e+00 (|T^5| = 1.53797969e+00) ==> Suspected discontinuity encountered at r=1.77499946e+00 (|T^5| = 1.37177259e+00) ==> Suspected discontinuity encountered at r=1.78499946e+00 (|T^5| = 1.23288724e+00) ==> Suspected discontinuity encountered at r=1.79499946e+00 (|T^5| = 1.09267166e+00) ==> Suspected discontinuity encountered at r=1.11949995e+01 (|T^5| = 3.77345043e+00) ----------------------------------------------------------------------------------------------------- DIMER As--Ge ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.39000232e+00 -3.26766295e+00 33 66 none Cutoff separation: 8.51699500e+00 -7.32894257e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -7.32894257e-12 yes 1st-Deriv 2.24913641e-03 ** NO ** 2nd-Deriv -1.84775996e-03 ** NO ** 3rd-Deriv 1.73441655e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.19500,8.51699] at 733 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsGe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsGe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsGe.dat") ==> Suspected discontinuity encountered at r=1.21500116e+00 (|T^5| = 6.97541388e+00) ==> Suspected discontinuity encountered at r=1.22500116e+00 (|T^5| = 5.97242069e+00) ==> Suspected discontinuity encountered at r=1.23500116e+00 (|T^5| = 5.12013594e+00) ==> Suspected discontinuity encountered at r=1.24500116e+00 (|T^5| = 4.39487970e+00) ==> Suspected discontinuity encountered at r=1.25500116e+00 (|T^5| = 3.77691867e+00) ==> Suspected discontinuity encountered at r=1.26500116e+00 (|T^5| = 3.24976766e+00) ==> Suspected discontinuity encountered at r=1.27500116e+00 (|T^5| = 2.79949109e+00) ==> Suspected discontinuity encountered at r=1.28500116e+00 (|T^5| = 2.41435995e+00) ==> Suspected discontinuity encountered at r=1.29500116e+00 (|T^5| = 2.08463674e+00) ==> Suspected discontinuity encountered at r=1.30500116e+00 (|T^5| = 1.80193683e+00) ==> Suspected discontinuity encountered at r=1.31500116e+00 (|T^5| = 1.55931881e+00) ==> Suspected discontinuity encountered at r=1.32500116e+00 (|T^5| = 1.35080472e+00) ==> Suspected discontinuity encountered at r=1.33500116e+00 (|T^5| = 1.17148284e+00) ==> Suspected discontinuity encountered at r=1.34500116e+00 (|T^5| = 1.01698955e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsGe.dat") ==> Suspected discontinuity encountered at r=1.21500116e+00 (|T^5| = 1.08754126e+02) ==> Suspected discontinuity encountered at r=1.22500116e+00 (|T^5| = 9.23230103e+01) ==> Suspected discontinuity encountered at r=1.23500116e+00 (|T^5| = 7.85230677e+01) ==> Suspected discontinuity encountered at r=1.24500116e+00 (|T^5| = 6.68753293e+01) ==> Suspected discontinuity encountered at r=1.25500116e+00 (|T^5| = 5.69782462e+01) ==> Suspected discontinuity encountered at r=1.26500116e+00 (|T^5| = 4.86856018e+01) ==> Suspected discontinuity encountered at r=1.27500116e+00 (|T^5| = 4.15791475e+01) ==> Suspected discontinuity encountered at r=1.28500116e+00 (|T^5| = 3.55980477e+01) ==> Suspected discontinuity encountered at r=1.29500116e+00 (|T^5| = 3.04980809e+01) ==> Suspected discontinuity encountered at r=1.30500116e+00 (|T^5| = 2.61531144e+01) ==> Suspected discontinuity encountered at r=1.31500116e+00 (|T^5| = 2.24688370e+01) ==> Suspected discontinuity encountered at r=1.32500116e+00 (|T^5| = 1.93201982e+01) ==> Suspected discontinuity encountered at r=1.33500116e+00 (|T^5| = 1.66207835e+01) ==> Suspected discontinuity encountered at r=1.34500116e+00 (|T^5| = 1.43270488e+01) ==> Suspected discontinuity encountered at r=1.35500116e+00 (|T^5| = 1.23667118e+01) ==> Suspected discontinuity encountered at r=1.36500116e+00 (|T^5| = 1.06680243e+01) ==> Suspected discontinuity encountered at r=1.37500116e+00 (|T^5| = 9.22642171e+00) ==> Suspected discontinuity encountered at r=1.38500116e+00 (|T^5| = 7.99501437e+00) ==> Suspected discontinuity encountered at r=1.39500116e+00 (|T^5| = 6.90913877e+00) ==> Suspected discontinuity encountered at r=1.40500116e+00 (|T^5| = 6.00355414e+00) ==> Suspected discontinuity encountered at r=1.41500116e+00 (|T^5| = 5.21319562e+00) ==> Suspected discontinuity encountered at r=1.42500116e+00 (|T^5| = 4.51457159e+00) ==> Suspected discontinuity encountered at r=1.43500116e+00 (|T^5| = 3.94880656e+00) ==> Suspected discontinuity encountered at r=1.44500116e+00 (|T^5| = 3.41885548e+00) ==> Suspected discontinuity encountered at r=1.45500116e+00 (|T^5| = 2.99030881e+00) ==> Suspected discontinuity encountered at r=1.46500116e+00 (|T^5| = 2.60464682e+00) ==> Suspected discontinuity encountered at r=1.47500116e+00 (|T^5| = 2.27365696e+00) ==> Suspected discontinuity encountered at r=1.48500116e+00 (|T^5| = 1.98994293e+00) ==> Suspected discontinuity encountered at r=1.49500116e+00 (|T^5| = 1.73617313e+00) ==> Suspected discontinuity encountered at r=1.50500116e+00 (|T^5| = 1.52338790e+00) ==> Suspected discontinuity encountered at r=1.51500116e+00 (|T^5| = 1.33323792e+00) ==> Suspected discontinuity encountered at r=1.52500116e+00 (|T^5| = 1.16968963e+00) ==> Suspected discontinuity encountered at r=1.53500116e+00 (|T^5| = 1.02621384e+00) ==> Suspected discontinuity encountered at r=8.48500116e+00 (|T^5| = 4.70981828e+01) ----------------------------------------------------------------------------------------------------- DIMER As--H ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.50000048e+00 -4.20682650e+00 29 58 none Cutoff separation: 5.34539501e+00 0.00000000e+00 26 28 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 4.61357039e-03 ** NO ** 2nd-Deriv -6.04000164e-03 ** NO ** 3rd-Deriv 9.02483776e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [0.75000,5.34540] at 460 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsH.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsH.dat") ==> Suspected discontinuity encountered at r=7.70000238e-01 (|T^5| = 8.06098336e+00) ==> Suspected discontinuity encountered at r=7.80000238e-01 (|T^5| = 6.39711312e+00) ==> Suspected discontinuity encountered at r=7.90000238e-01 (|T^5| = 5.09155467e+00) ==> Suspected discontinuity encountered at r=8.00000238e-01 (|T^5| = 4.06401254e+00) ==> Suspected discontinuity encountered at r=8.10000238e-01 (|T^5| = 3.25287191e+00) ==> Suspected discontinuity encountered at r=8.20000238e-01 (|T^5| = 2.61069631e+00) ==> Suspected discontinuity encountered at r=8.30000238e-01 (|T^5| = 2.10084720e+00) ==> Suspected discontinuity encountered at r=8.40000238e-01 (|T^5| = 1.69493698e+00) ==> Suspected discontinuity encountered at r=8.50000238e-01 (|T^5| = 1.37090339e+00) ==> Suspected discontinuity encountered at r=8.60000238e-01 (|T^5| = 1.11154875e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsH.dat") ==> Suspected discontinuity encountered at r=7.70000238e-01 (|T^5| = 1.87550394e+02) ==> Suspected discontinuity encountered at r=7.80000238e-01 (|T^5| = 1.46942808e+02) ==> Suspected discontinuity encountered at r=7.90000238e-01 (|T^5| = 1.15483825e+02) ==> Suspected discontinuity encountered at r=8.00000238e-01 (|T^5| = 9.10338452e+01) ==> Suspected discontinuity encountered at r=8.10000238e-01 (|T^5| = 7.19714259e+01) ==> Suspected discontinuity encountered at r=8.20000238e-01 (|T^5| = 5.70640332e+01) ==> Suspected discontinuity encountered at r=8.30000238e-01 (|T^5| = 4.53710072e+01) ==> Suspected discontinuity encountered at r=8.40000238e-01 (|T^5| = 3.61726500e+01) ==> Suspected discontinuity encountered at r=8.50000238e-01 (|T^5| = 2.89160113e+01) ==> Suspected discontinuity encountered at r=8.60000238e-01 (|T^5| = 2.31753515e+01) ==> Suspected discontinuity encountered at r=8.70000238e-01 (|T^5| = 1.86216461e+01) ==> Suspected discontinuity encountered at r=8.80000238e-01 (|T^5| = 1.49998527e+01) ==> Suspected discontinuity encountered at r=8.90000238e-01 (|T^5| = 1.21118546e+01) ==> Suspected discontinuity encountered at r=9.00000238e-01 (|T^5| = 9.80308217e+00) ==> Suspected discontinuity encountered at r=9.10000238e-01 (|T^5| = 7.95284594e+00) ==> Suspected discontinuity encountered at r=9.20000238e-01 (|T^5| = 6.46646023e+00) ==> Suspected discontinuity encountered at r=9.30000238e-01 (|T^5| = 5.26955273e+00) ==> Suspected discontinuity encountered at r=9.40000238e-01 (|T^5| = 4.30351372e+00) ==> Suspected discontinuity encountered at r=9.50000238e-01 (|T^5| = 3.52204832e+00) ==> Suspected discontinuity encountered at r=9.60000238e-01 (|T^5| = 2.88847305e+00) ==> Suspected discontinuity encountered at r=9.70000238e-01 (|T^5| = 2.37370773e+00) ==> Suspected discontinuity encountered at r=9.80000238e-01 (|T^5| = 1.95456179e+00) ==> Suspected discontinuity encountered at r=9.90000238e-01 (|T^5| = 1.61257369e+00) ==> Suspected discontinuity encountered at r=1.00000024e+00 (|T^5| = 1.33296972e+00) ==> Suspected discontinuity encountered at r=1.01000024e+00 (|T^5| = 1.10390909e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsH.dat") ==> Suspected discontinuity encountered at r=7.70000238e-01 (|T^5| = 4.60611361e+03) ==> Suspected discontinuity encountered at r=7.80000238e-01 (|T^5| = 3.56275184e+03) ==> Suspected discontinuity encountered at r=7.90000238e-01 (|T^5| = 2.76480890e+03) ==> Suspected discontinuity encountered at r=8.00000238e-01 (|T^5| = 2.15232666e+03) ==> Suspected discontinuity encountered at r=8.10000238e-01 (|T^5| = 1.68075765e+03) ==> Suspected discontinuity encountered at r=8.20000238e-01 (|T^5| = 1.31646348e+03) ==> Suspected discontinuity encountered at r=8.30000238e-01 (|T^5| = 1.03418921e+03) ==> Suspected discontinuity encountered at r=8.40000238e-01 (|T^5| = 8.14742796e+02) ==> Suspected discontinuity encountered at r=8.50000238e-01 (|T^5| = 6.43692960e+02) ==> Suspected discontinuity encountered at r=8.60000238e-01 (|T^5| = 5.09956508e+02) ==> Suspected discontinuity encountered at r=8.70000238e-01 (|T^5| = 4.05061087e+02) ==> Suspected discontinuity encountered at r=8.80000238e-01 (|T^5| = 3.22608354e+02) ==> Suspected discontinuity encountered at r=8.90000238e-01 (|T^5| = 2.57586304e+02) ==> Suspected discontinuity encountered at r=9.00000238e-01 (|T^5| = 2.06182587e+02) ==> Suspected discontinuity encountered at r=9.10000238e-01 (|T^5| = 1.65453141e+02) ==> Suspected discontinuity encountered at r=9.20000238e-01 (|T^5| = 1.33074163e+02) ==> Suspected discontinuity encountered at r=9.30000238e-01 (|T^5| = 1.07286713e+02) ==> Suspected discontinuity encountered at r=9.40000238e-01 (|T^5| = 8.66968083e+01) ==> Suspected discontinuity encountered at r=9.50000238e-01 (|T^5| = 7.02121862e+01) ==> Suspected discontinuity encountered at r=9.60000238e-01 (|T^5| = 5.69889217e+01) ==> Suspected discontinuity encountered at r=9.70000238e-01 (|T^5| = 4.63547759e+01) ==> Suspected discontinuity encountered at r=9.80000238e-01 (|T^5| = 3.77827786e+01) ==> Suspected discontinuity encountered at r=9.90000238e-01 (|T^5| = 3.08630158e+01) ==> Suspected discontinuity encountered at r=1.00000024e+00 (|T^5| = 2.52563676e+01) ==> Suspected discontinuity encountered at r=1.01000024e+00 (|T^5| = 2.07150726e+01) ==> Suspected discontinuity encountered at r=1.02000024e+00 (|T^5| = 1.70168601e+01) ==> Suspected discontinuity encountered at r=1.03000024e+00 (|T^5| = 1.40119557e+01) ==> Suspected discontinuity encountered at r=1.04000024e+00 (|T^5| = 1.15535501e+01) ==> Suspected discontinuity encountered at r=1.05000024e+00 (|T^5| = 9.54752018e+00) ==> Suspected discontinuity encountered at r=1.06000024e+00 (|T^5| = 7.90221447e+00) ==> Suspected discontinuity encountered at r=1.07000024e+00 (|T^5| = 6.55251938e+00) ==> Suspected discontinuity encountered at r=1.08000024e+00 (|T^5| = 5.44310604e+00) ==> Suspected discontinuity encountered at r=1.09000024e+00 (|T^5| = 4.52743500e+00) ==> Suspected discontinuity encountered at r=1.10000024e+00 (|T^5| = 3.77476941e+00) ==> Suspected discontinuity encountered at r=1.11000024e+00 (|T^5| = 3.14988711e+00) ==> Suspected discontinuity encountered at r=1.12000024e+00 (|T^5| = 2.63409419e+00) ==> Suspected discontinuity encountered at r=1.13000024e+00 (|T^5| = 2.20572822e+00) ==> Suspected discontinuity encountered at r=1.14000024e+00 (|T^5| = 1.84975747e+00) ==> Suspected discontinuity encountered at r=1.15000024e+00 (|T^5| = 1.55406460e+00) ==> Suspected discontinuity encountered at r=1.16000024e+00 (|T^5| = 1.30693835e+00) ==> Suspected discontinuity encountered at r=1.17000024e+00 (|T^5| = 1.10130134e+00) ----------------------------------------------------------------------------------------------------- DIMER As--He ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.47000043e+00 -6.10191834e-02 30 60 none Cutoff separation: 5.23848501e+00 0.00000000e+00 26 28 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 6.82847897e-05 ** NO ** 2nd-Deriv -9.12264887e-05 ** NO ** 3rd-Deriv 1.39069652e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [0.73500,5.23849] at 451 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsHe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsHe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsHe.dat") ==> Suspected discontinuity encountered at r=7.55000217e-01 (|T^5| = 3.09631334e+00) ==> Suspected discontinuity encountered at r=7.65000217e-01 (|T^5| = 2.41429913e+00) ==> Suspected discontinuity encountered at r=7.75000217e-01 (|T^5| = 1.88857118e+00) ==> Suspected discontinuity encountered at r=7.85000217e-01 (|T^5| = 1.48195388e+00) ==> Suspected discontinuity encountered at r=7.95000217e-01 (|T^5| = 1.16643775e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsHe.dat") ==> Suspected discontinuity encountered at r=7.55000217e-01 (|T^5| = 7.75489140e+01) ==> Suspected discontinuity encountered at r=7.65000217e-01 (|T^5| = 5.96807694e+01) ==> Suspected discontinuity encountered at r=7.75000217e-01 (|T^5| = 4.60861615e+01) ==> Suspected discontinuity encountered at r=7.85000217e-01 (|T^5| = 3.57057483e+01) ==> Suspected discontinuity encountered at r=7.95000217e-01 (|T^5| = 2.77519349e+01) ==> Suspected discontinuity encountered at r=8.05000217e-01 (|T^5| = 2.16381102e+01) ==> Suspected discontinuity encountered at r=8.15000217e-01 (|T^5| = 1.69229253e+01) ==> Suspected discontinuity encountered at r=8.25000217e-01 (|T^5| = 1.32740766e+01) ==> Suspected discontinuity encountered at r=8.35000217e-01 (|T^5| = 1.04431852e+01) ==> Suspected discontinuity encountered at r=8.45000217e-01 (|T^5| = 8.23870912e+00) ==> Suspected discontinuity encountered at r=8.55000217e-01 (|T^5| = 6.51802126e+00) ==> Suspected discontinuity encountered at r=8.65000217e-01 (|T^5| = 5.17048860e+00) ==> Suspected discontinuity encountered at r=8.75000217e-01 (|T^5| = 4.11251820e+00) ==> Suspected discontinuity encountered at r=8.85000217e-01 (|T^5| = 3.27948488e+00) ==> Suspected discontinuity encountered at r=8.95000217e-01 (|T^5| = 2.62175192e+00) ==> Suspected discontinuity encountered at r=9.05000217e-01 (|T^5| = 2.10115748e+00) ==> Suspected discontinuity encountered at r=9.15000217e-01 (|T^5| = 1.68798925e+00) ==> Suspected discontinuity encountered at r=9.25000217e-01 (|T^5| = 1.35937189e+00) ==> Suspected discontinuity encountered at r=9.35000217e-01 (|T^5| = 1.09707161e+00) ----------------------------------------------------------------------------------------------------- DIMER As--Hf ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.94000311e+00 -3.64454319e+00 34 68 none Cutoff separation: 1.04769800e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.03924854e-03 ** NO ** 2nd-Deriv -1.36201942e-03 ** NO ** 3rd-Deriv 1.03875777e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.47000,10.47698] at 901 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsHf.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsHf.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsHf.dat") ==> Suspected discontinuity encountered at r=1.49000155e+00 (|T^5| = 1.96001444e+00) ==> Suspected discontinuity encountered at r=1.50000155e+00 (|T^5| = 1.72666599e+00) ==> Suspected discontinuity encountered at r=1.51000155e+00 (|T^5| = 1.52238984e+00) ==> Suspected discontinuity encountered at r=1.52000155e+00 (|T^5| = 1.34338795e+00) ==> Suspected discontinuity encountered at r=1.53000155e+00 (|T^5| = 1.18641644e+00) ==> Suspected discontinuity encountered at r=1.54000155e+00 (|T^5| = 1.04862344e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsHf.dat") ==> Suspected discontinuity encountered at r=1.49000155e+00 (|T^5| = 2.49638921e+01) ==> Suspected discontinuity encountered at r=1.50000155e+00 (|T^5| = 2.17625362e+01) ==> Suspected discontinuity encountered at r=1.51000155e+00 (|T^5| = 1.91342220e+01) ==> Suspected discontinuity encountered at r=1.52000155e+00 (|T^5| = 1.67491067e+01) ==> Suspected discontinuity encountered at r=1.53000155e+00 (|T^5| = 1.46897448e+01) ==> Suspected discontinuity encountered at r=1.54000155e+00 (|T^5| = 1.29054406e+01) ==> Suspected discontinuity encountered at r=1.55000155e+00 (|T^5| = 1.13376808e+01) ==> Suspected discontinuity encountered at r=1.56000155e+00 (|T^5| = 9.98188569e+00) ==> Suspected discontinuity encountered at r=1.57000155e+00 (|T^5| = 8.77901455e+00) ==> Suspected discontinuity encountered at r=1.58000155e+00 (|T^5| = 7.74440697e+00) ==> Suspected discontinuity encountered at r=1.59000155e+00 (|T^5| = 6.80595857e+00) ==> Suspected discontinuity encountered at r=1.60000155e+00 (|T^5| = 6.03954618e+00) ==> Suspected discontinuity encountered at r=1.61000155e+00 (|T^5| = 5.30869793e+00) ==> Suspected discontinuity encountered at r=1.62000155e+00 (|T^5| = 4.68891130e+00) ==> Suspected discontinuity encountered at r=1.63000155e+00 (|T^5| = 4.17445708e+00) ==> Suspected discontinuity encountered at r=1.64000155e+00 (|T^5| = 3.66381231e+00) ==> Suspected discontinuity encountered at r=1.65000155e+00 (|T^5| = 3.26558225e+00) ==> Suspected discontinuity encountered at r=1.66000155e+00 (|T^5| = 2.88322607e+00) ==> Suspected discontinuity encountered at r=1.67000155e+00 (|T^5| = 2.56731673e+00) ==> Suspected discontinuity encountered at r=1.68000155e+00 (|T^5| = 2.27466657e+00) ==> Suspected discontinuity encountered at r=1.69000155e+00 (|T^5| = 2.00675442e+00) ==> Suspected discontinuity encountered at r=1.70000155e+00 (|T^5| = 1.80953835e+00) ==> Suspected discontinuity encountered at r=1.71000155e+00 (|T^5| = 1.61211530e+00) ==> Suspected discontinuity encountered at r=1.72000155e+00 (|T^5| = 1.39068782e+00) ==> Suspected discontinuity encountered at r=1.73000155e+00 (|T^5| = 1.28457015e+00) ==> Suspected discontinuity encountered at r=1.74000155e+00 (|T^5| = 1.12131669e+00) ==> Suspected discontinuity encountered at r=1.75000155e+00 (|T^5| = 1.01008412e+00) ----------------------------------------------------------------------------------------------------- DIMER As--Hg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.50999912e+00 -4.23655422e-01 32 64 none Cutoff separation: 8.94462499e+00 -2.09353834e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -2.09353834e-12 yes 1st-Deriv 2.77659527e-04 ** NO ** 2nd-Deriv -2.17203387e-04 ** NO ** 3rd-Deriv 1.94132697e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.25500,8.94462] at 769 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsHg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsHg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsHg.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsHg.dat") ==> Suspected discontinuity encountered at r=1.27499956e+00 (|T^5| = 9.70856150e+00) ==> Suspected discontinuity encountered at r=1.28499956e+00 (|T^5| = 8.31486500e+00) ==> Suspected discontinuity encountered at r=1.29499956e+00 (|T^5| = 7.11070901e+00) ==> Suspected discontinuity encountered at r=1.30499956e+00 (|T^5| = 6.11477651e+00) ==> Suspected discontinuity encountered at r=1.31499956e+00 (|T^5| = 5.23926851e+00) ==> Suspected discontinuity encountered at r=1.32499956e+00 (|T^5| = 4.51186773e+00) ==> Suspected discontinuity encountered at r=1.33499956e+00 (|T^5| = 3.88149293e+00) ==> Suspected discontinuity encountered at r=1.34499956e+00 (|T^5| = 3.34309548e+00) ==> Suspected discontinuity encountered at r=1.35499956e+00 (|T^5| = 2.88826312e+00) ==> Suspected discontinuity encountered at r=1.36499956e+00 (|T^5| = 2.49047311e+00) ==> Suspected discontinuity encountered at r=1.37499956e+00 (|T^5| = 2.15373263e+00) ==> Suspected discontinuity encountered at r=1.38499956e+00 (|T^5| = 1.86617273e+00) ==> Suspected discontinuity encountered at r=1.39499956e+00 (|T^5| = 1.61460573e+00) ==> Suspected discontinuity encountered at r=1.40499956e+00 (|T^5| = 1.39978047e+00) ==> Suspected discontinuity encountered at r=1.41499956e+00 (|T^5| = 1.21855333e+00) ==> Suspected discontinuity encountered at r=1.42499956e+00 (|T^5| = 1.05461993e+00) ----------------------------------------------------------------------------------------------------- DIMER As--Ho ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.10999998e+00 -1.65142838e+00 33 66 none Cutoff separation: 1.10827800e+01 -3.92989894e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -3.92989894e-12 yes 1st-Deriv 8.73523184e-04 ** NO ** 2nd-Deriv -5.51495372e-04 ** NO ** 3rd-Deriv 3.97820723e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.55500,11.08278] at 953 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsHo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsHo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsHo.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsHo.dat") ==> Suspected discontinuity encountered at r=1.57499999e+00 (|T^5| = 7.30088675e+00) ==> Suspected discontinuity encountered at r=1.58499999e+00 (|T^5| = 6.50257857e+00) ==> Suspected discontinuity encountered at r=1.59499999e+00 (|T^5| = 5.66976558e+00) ==> Suspected discontinuity encountered at r=1.60499999e+00 (|T^5| = 5.04760816e+00) ==> Suspected discontinuity encountered at r=1.61499999e+00 (|T^5| = 4.44723193e+00) ==> Suspected discontinuity encountered at r=1.62499999e+00 (|T^5| = 3.92934296e+00) ==> Suspected discontinuity encountered at r=1.63499999e+00 (|T^5| = 3.47693402e+00) ==> Suspected discontinuity encountered at r=1.64499999e+00 (|T^5| = 3.08448174e+00) ==> Suspected discontinuity encountered at r=1.65499999e+00 (|T^5| = 2.72915255e+00) ==> Suspected discontinuity encountered at r=1.66499999e+00 (|T^5| = 2.41518379e+00) ==> Suspected discontinuity encountered at r=1.67499999e+00 (|T^5| = 2.15440397e+00) ==> Suspected discontinuity encountered at r=1.68499999e+00 (|T^5| = 1.90272798e+00) ==> Suspected discontinuity encountered at r=1.69499999e+00 (|T^5| = 1.68624782e+00) ==> Suspected discontinuity encountered at r=1.70499999e+00 (|T^5| = 1.53688832e+00) ==> Suspected discontinuity encountered at r=1.71499999e+00 (|T^5| = 1.31701716e+00) ==> Suspected discontinuity encountered at r=1.72499999e+00 (|T^5| = 1.19715657e+00) ==> Suspected discontinuity encountered at r=1.73499999e+00 (|T^5| = 1.06219373e+00) ----------------------------------------------------------------------------------------------------- DIMER As--Hs ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.53000140e+00 -3.89379307e+00 32 64 none Cutoff separation: 9.01589499e+00 -1.65347701e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.65347701e-11 yes 1st-Deriv 2.53179696e-03 ** NO ** 2nd-Deriv -1.96488065e-03 ** NO ** 3rd-Deriv 1.74229453e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.26500,9.01589] at 776 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsHs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsHs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsHs.dat") ==> Suspected discontinuity encountered at r=1.28500070e+00 (|T^5| = 5.69862944e+00) ==> Suspected discontinuity encountered at r=1.29500070e+00 (|T^5| = 4.92033481e+00) ==> Suspected discontinuity encountered at r=1.30500070e+00 (|T^5| = 4.25325046e+00) ==> Suspected discontinuity encountered at r=1.31500070e+00 (|T^5| = 3.68056620e+00) ==> Suspected discontinuity encountered at r=1.32500070e+00 (|T^5| = 3.18856291e+00) ==> Suspected discontinuity encountered at r=1.33500070e+00 (|T^5| = 2.76521071e+00) ==> Suspected discontinuity encountered at r=1.34500070e+00 (|T^5| = 2.40066280e+00) ==> Suspected discontinuity encountered at r=1.35500070e+00 (|T^5| = 2.08633689e+00) ==> Suspected discontinuity encountered at r=1.36500070e+00 (|T^5| = 1.81501006e+00) ==> Suspected discontinuity encountered at r=1.37500070e+00 (|T^5| = 1.58059781e+00) ==> Suspected discontinuity encountered at r=1.38500070e+00 (|T^5| = 1.37778519e+00) ==> Suspected discontinuity encountered at r=1.39500070e+00 (|T^5| = 1.20225150e+00) ==> Suspected discontinuity encountered at r=1.40500070e+00 (|T^5| = 1.05000724e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsHs.dat") ==> Suspected discontinuity encountered at r=1.28500070e+00 (|T^5| = 8.39938397e+01) ==> Suspected discontinuity encountered at r=1.29500070e+00 (|T^5| = 7.19763878e+01) ==> Suspected discontinuity encountered at r=1.30500070e+00 (|T^5| = 6.17532322e+01) ==> Suspected discontinuity encountered at r=1.31500070e+00 (|T^5| = 5.30156289e+01) ==> Suspected discontinuity encountered at r=1.32500070e+00 (|T^5| = 4.55519233e+01) ==> Suspected discontinuity encountered at r=1.33500070e+00 (|T^5| = 3.93031487e+01) ==> Suspected discontinuity encountered at r=1.34500070e+00 (|T^5| = 3.37687979e+01) ==> Suspected discontinuity encountered at r=1.35500070e+00 (|T^5| = 2.91898357e+01) ==> Suspected discontinuity encountered at r=1.36500070e+00 (|T^5| = 2.52013133e+01) ==> Suspected discontinuity encountered at r=1.37500070e+00 (|T^5| = 2.17489730e+01) ==> Suspected discontinuity encountered at r=1.38500070e+00 (|T^5| = 1.88902782e+01) ==> Suspected discontinuity encountered at r=1.39500070e+00 (|T^5| = 1.63028086e+01) ==> Suspected discontinuity encountered at r=1.40500070e+00 (|T^5| = 1.41768611e+01) ==> Suspected discontinuity encountered at r=1.41500070e+00 (|T^5| = 1.22784537e+01) ==> Suspected discontinuity encountered at r=1.42500070e+00 (|T^5| = 1.07046270e+01) ==> Suspected discontinuity encountered at r=1.43500070e+00 (|T^5| = 9.27612385e+00) ==> Suspected discontinuity encountered at r=1.44500070e+00 (|T^5| = 8.09530683e+00) ==> Suspected discontinuity encountered at r=1.45500070e+00 (|T^5| = 7.05299708e+00) ==> Suspected discontinuity encountered at r=1.46500070e+00 (|T^5| = 6.14269284e+00) ==> Suspected discontinuity encountered at r=1.47500070e+00 (|T^5| = 5.37854599e+00) ==> Suspected discontinuity encountered at r=1.48500070e+00 (|T^5| = 4.68985499e+00) ==> Suspected discontinuity encountered at r=1.49500070e+00 (|T^5| = 4.10341668e+00) ==> Suspected discontinuity encountered at r=1.50500070e+00 (|T^5| = 3.59070412e+00) ==> Suspected discontinuity encountered at r=1.51500070e+00 (|T^5| = 3.15359544e+00) ==> Suspected discontinuity encountered at r=1.52500070e+00 (|T^5| = 2.75920721e+00) ==> Suspected discontinuity encountered at r=1.53500070e+00 (|T^5| = 2.42487396e+00) ==> Suspected discontinuity encountered at r=1.54500070e+00 (|T^5| = 2.12530803e+00) ==> Suspected discontinuity encountered at r=1.55500070e+00 (|T^5| = 1.87796017e+00) ==> Suspected discontinuity encountered at r=1.56500070e+00 (|T^5| = 1.64139709e+00) ==> Suspected discontinuity encountered at r=1.57500070e+00 (|T^5| = 1.45454597e+00) ==> Suspected discontinuity encountered at r=1.58500070e+00 (|T^5| = 1.27701611e+00) ==> Suspected discontinuity encountered at r=1.59500070e+00 (|T^5| = 1.12767550e+00) ==> Suspected discontinuity encountered at r=8.98500070e+00 (|T^5| = 2.21740013e+01) ----------------------------------------------------------------------------------------------------- DIMER As--I ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.58000147e+00 -2.46655503e+00 32 65 none Cutoff separation: 9.19407500e+00 -2.94808275e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -2.94808275e-12 yes 1st-Deriv 1.57270616e-03 ** NO ** 2nd-Deriv -1.19689401e-03 ** NO ** 3rd-Deriv 1.04073916e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.29000,9.19407] at 791 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsI.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsI.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsI.dat") ==> Suspected discontinuity encountered at r=1.31000074e+00 (|T^5| = 3.16966604e+00) ==> Suspected discontinuity encountered at r=1.32000074e+00 (|T^5| = 2.74443391e+00) ==> Suspected discontinuity encountered at r=1.33000074e+00 (|T^5| = 2.37881795e+00) ==> Suspected discontinuity encountered at r=1.34000074e+00 (|T^5| = 2.06414916e+00) ==> Suspected discontinuity encountered at r=1.35000074e+00 (|T^5| = 1.79291934e+00) ==> Suspected discontinuity encountered at r=1.36000074e+00 (|T^5| = 1.55898973e+00) ==> Suspected discontinuity encountered at r=1.37000074e+00 (|T^5| = 1.35697231e+00) ==> Suspected discontinuity encountered at r=1.38000074e+00 (|T^5| = 1.18225823e+00) ==> Suspected discontinuity encountered at r=1.39000074e+00 (|T^5| = 1.03113568e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsI.dat") ==> Suspected discontinuity encountered at r=1.31000074e+00 (|T^5| = 4.58610326e+01) ==> Suspected discontinuity encountered at r=1.32000074e+00 (|T^5| = 3.93654322e+01) ==> Suspected discontinuity encountered at r=1.33000074e+00 (|T^5| = 3.38812635e+01) ==> Suspected discontinuity encountered at r=1.34000074e+00 (|T^5| = 2.91971447e+01) ==> Suspected discontinuity encountered at r=1.35000074e+00 (|T^5| = 2.51427444e+01) ==> Suspected discontinuity encountered at r=1.36000074e+00 (|T^5| = 2.17357521e+01) ==> Suspected discontinuity encountered at r=1.37000074e+00 (|T^5| = 1.87580460e+01) ==> Suspected discontinuity encountered at r=1.38000074e+00 (|T^5| = 1.62274523e+01) ==> Suspected discontinuity encountered at r=1.39000074e+00 (|T^5| = 1.40616777e+01) ==> Suspected discontinuity encountered at r=1.40000074e+00 (|T^5| = 1.21822043e+01) ==> Suspected discontinuity encountered at r=1.41000074e+00 (|T^5| = 1.05698344e+01) ==> Suspected discontinuity encountered at r=1.42000074e+00 (|T^5| = 9.18993585e+00) ==> Suspected discontinuity encountered at r=1.43000074e+00 (|T^5| = 7.96659960e+00) ==> Suspected discontinuity encountered at r=1.44000074e+00 (|T^5| = 6.95843383e+00) ==> Suspected discontinuity encountered at r=1.45000074e+00 (|T^5| = 6.04889056e+00) ==> Suspected discontinuity encountered at r=1.46000074e+00 (|T^5| = 5.26902249e+00) ==> Suspected discontinuity encountered at r=1.47000074e+00 (|T^5| = 4.61408573e+00) ==> Suspected discontinuity encountered at r=1.48000074e+00 (|T^5| = 4.01501170e+00) ==> Suspected discontinuity encountered at r=1.49000074e+00 (|T^5| = 3.51642326e+00) ==> Suspected discontinuity encountered at r=1.50000074e+00 (|T^5| = 3.08017038e+00) ==> Suspected discontinuity encountered at r=1.51000074e+00 (|T^5| = 2.69237757e+00) ==> Suspected discontinuity encountered at r=1.52000074e+00 (|T^5| = 2.36383829e+00) ==> Suspected discontinuity encountered at r=1.53000074e+00 (|T^5| = 2.07128643e+00) ==> Suspected discontinuity encountered at r=1.54000074e+00 (|T^5| = 1.82077443e+00) ==> Suspected discontinuity encountered at r=1.55000074e+00 (|T^5| = 1.60105783e+00) ==> Suspected discontinuity encountered at r=1.56000074e+00 (|T^5| = 1.40367000e+00) ==> Suspected discontinuity encountered at r=1.57000074e+00 (|T^5| = 1.24182493e+00) ==> Suspected discontinuity encountered at r=1.58000074e+00 (|T^5| = 1.08984754e+00) ----------------------------------------------------------------------------------------------------- DIMER As--In ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.60999926e+00 -1.79065688e+00 32 64 none Cutoff separation: 9.30098000e+00 -9.53857219e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -9.53857219e-13 yes 1st-Deriv 1.12861825e-03 ** NO ** 2nd-Deriv -8.49052424e-04 ** NO ** 3rd-Deriv 7.29793576e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.30500,9.30098] at 800 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsIn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsIn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsIn.dat") ==> Suspected discontinuity encountered at r=1.32499963e+00 (|T^5| = 2.13085241e+00) ==> Suspected discontinuity encountered at r=1.33499963e+00 (|T^5| = 1.84796954e+00) ==> Suspected discontinuity encountered at r=1.34499963e+00 (|T^5| = 1.60432698e+00) ==> Suspected discontinuity encountered at r=1.35499963e+00 (|T^5| = 1.39431252e+00) ==> Suspected discontinuity encountered at r=1.36499963e+00 (|T^5| = 1.21296246e+00) ==> Suspected discontinuity encountered at r=1.37499963e+00 (|T^5| = 1.05633262e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsIn.dat") ==> Suspected discontinuity encountered at r=1.32499963e+00 (|T^5| = 3.04649963e+01) ==> Suspected discontinuity encountered at r=1.33499963e+00 (|T^5| = 2.62226167e+01) ==> Suspected discontinuity encountered at r=1.34499963e+00 (|T^5| = 2.26018602e+01) ==> Suspected discontinuity encountered at r=1.35499963e+00 (|T^5| = 1.94901988e+01) ==> Suspected discontinuity encountered at r=1.36499963e+00 (|T^5| = 1.68341151e+01) ==> Suspected discontinuity encountered at r=1.37499963e+00 (|T^5| = 1.45588194e+01) ==> Suspected discontinuity encountered at r=1.38499963e+00 (|T^5| = 1.25951471e+01) ==> Suspected discontinuity encountered at r=1.39499963e+00 (|T^5| = 1.09161129e+01) ==> Suspected discontinuity encountered at r=1.40499963e+00 (|T^5| = 9.45923895e+00) ==> Suspected discontinuity encountered at r=1.41499963e+00 (|T^5| = 8.22230709e+00) ==> Suspected discontinuity encountered at r=1.42499963e+00 (|T^5| = 7.12896409e+00) ==> Suspected discontinuity encountered at r=1.43499963e+00 (|T^5| = 6.22569704e+00) ==> Suspected discontinuity encountered at r=1.44499963e+00 (|T^5| = 5.39154948e+00) ==> Suspected discontinuity encountered at r=1.45499963e+00 (|T^5| = 4.72239146e+00) ==> Suspected discontinuity encountered at r=1.46499963e+00 (|T^5| = 4.10399145e+00) ==> Suspected discontinuity encountered at r=1.47499963e+00 (|T^5| = 3.59325301e+00) ==> Suspected discontinuity encountered at r=1.48499963e+00 (|T^5| = 3.13354088e+00) ==> Suspected discontinuity encountered at r=1.49499963e+00 (|T^5| = 2.74052540e+00) ==> Suspected discontinuity encountered at r=1.50499963e+00 (|T^5| = 2.40883817e+00) ==> Suspected discontinuity encountered at r=1.51499963e+00 (|T^5| = 2.09807981e+00) ==> Suspected discontinuity encountered at r=1.52499963e+00 (|T^5| = 1.84894866e+00) ==> Suspected discontinuity encountered at r=1.53499963e+00 (|T^5| = 1.61747005e+00) ==> Suspected discontinuity encountered at r=1.54499963e+00 (|T^5| = 1.42418253e+00) ==> Suspected discontinuity encountered at r=1.55499963e+00 (|T^5| = 1.25280573e+00) ==> Suspected discontinuity encountered at r=1.56499963e+00 (|T^5| = 1.09744274e+00) ----------------------------------------------------------------------------------------------------- DIMER As--Ir ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.59999813e+00 -3.82549043e+00 32 64 none Cutoff separation: 9.26533001e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.42042776e-03 ** NO ** 2nd-Deriv -1.82792747e-03 ** NO ** 3rd-Deriv 1.57610096e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.30000,9.26533] at 797 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsIr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsIr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsIr.dat") ==> Suspected discontinuity encountered at r=1.31999906e+00 (|T^5| = 4.67000852e+00) ==> Suspected discontinuity encountered at r=1.32999906e+00 (|T^5| = 4.04783471e+00) ==> Suspected discontinuity encountered at r=1.33999906e+00 (|T^5| = 3.51236091e+00) ==> Suspected discontinuity encountered at r=1.34999906e+00 (|T^5| = 3.05094576e+00) ==> Suspected discontinuity encountered at r=1.35999906e+00 (|T^5| = 2.65277231e+00) ==> Suspected discontinuity encountered at r=1.36999906e+00 (|T^5| = 2.30907153e+00) ==> Suspected discontinuity encountered at r=1.37999906e+00 (|T^5| = 2.01180683e+00) ==> Suspected discontinuity encountered at r=1.38999906e+00 (|T^5| = 1.75457838e+00) ==> Suspected discontinuity encountered at r=1.39999906e+00 (|T^5| = 1.53178432e+00) ==> Suspected discontinuity encountered at r=1.40999906e+00 (|T^5| = 1.33846970e+00) ==> Suspected discontinuity encountered at r=1.41999906e+00 (|T^5| = 1.17076388e+00) ==> Suspected discontinuity encountered at r=1.42999906e+00 (|T^5| = 1.02493899e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsIr.dat") ==> Suspected discontinuity encountered at r=1.31999906e+00 (|T^5| = 6.70058361e+01) ==> Suspected discontinuity encountered at r=1.32999906e+00 (|T^5| = 5.76817390e+01) ==> Suspected discontinuity encountered at r=1.33999906e+00 (|T^5| = 4.96490441e+01) ==> Suspected discontinuity encountered at r=1.34999906e+00 (|T^5| = 4.28064806e+01) ==> Suspected discontinuity encountered at r=1.35999906e+00 (|T^5| = 3.69455901e+01) ==> Suspected discontinuity encountered at r=1.36999906e+00 (|T^5| = 3.19615121e+01) ==> Suspected discontinuity encountered at r=1.37999906e+00 (|T^5| = 2.75960042e+01) ==> Suspected discontinuity encountered at r=1.38999906e+00 (|T^5| = 2.39247649e+01) ==> Suspected discontinuity encountered at r=1.39999906e+00 (|T^5| = 2.07356956e+01) ==> Suspected discontinuity encountered at r=1.40999906e+00 (|T^5| = 1.79889853e+01) ==> Suspected discontinuity encountered at r=1.41999906e+00 (|T^5| = 1.56088383e+01) ==> Suspected discontinuity encountered at r=1.42999906e+00 (|T^5| = 1.36049297e+01) ==> Suspected discontinuity encountered at r=1.43999906e+00 (|T^5| = 1.18014510e+01) ==> Suspected discontinuity encountered at r=1.44999906e+00 (|T^5| = 1.03065843e+01) ==> Suspected discontinuity encountered at r=1.45999906e+00 (|T^5| = 8.97166138e+00) ==> Suspected discontinuity encountered at r=1.46999906e+00 (|T^5| = 7.83652541e+00) ==> Suspected discontinuity encountered at r=1.47999906e+00 (|T^5| = 6.84884094e+00) ==> Suspected discontinuity encountered at r=1.48999906e+00 (|T^5| = 5.97116338e+00) ==> Suspected discontinuity encountered at r=1.49999906e+00 (|T^5| = 5.24887772e+00) ==> Suspected discontinuity encountered at r=1.50999906e+00 (|T^5| = 4.57676142e+00) ==> Suspected discontinuity encountered at r=1.51999906e+00 (|T^5| = 4.02173318e+00) ==> Suspected discontinuity encountered at r=1.52999906e+00 (|T^5| = 3.53306851e+00) ==> Suspected discontinuity encountered at r=1.53999906e+00 (|T^5| = 3.08884978e+00) ==> Suspected discontinuity encountered at r=1.54999906e+00 (|T^5| = 2.72608209e+00) ==> Suspected discontinuity encountered at r=1.55999906e+00 (|T^5| = 2.39737050e+00) ==> Suspected discontinuity encountered at r=1.56999906e+00 (|T^5| = 2.09862220e+00) ==> Suspected discontinuity encountered at r=1.57999906e+00 (|T^5| = 1.86524176e+00) ==> Suspected discontinuity encountered at r=1.58999906e+00 (|T^5| = 1.63479878e+00) ==> Suspected discontinuity encountered at r=1.59999906e+00 (|T^5| = 1.44258737e+00) ==> Suspected discontinuity encountered at r=1.60999906e+00 (|T^5| = 1.27680447e+00) ==> Suspected discontinuity encountered at r=1.61999906e+00 (|T^5| = 1.12759859e+00) ----------------------------------------------------------------------------------------------------- DIMER As--K ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.22000127e+00 -1.47675464e+00 34 68 none Cutoff separation: 1.14747800e+01 -1.32001007e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.32001007e-12 yes 1st-Deriv 7.54444646e-04 ** NO ** 2nd-Deriv -4.60043778e-04 ** NO ** 3rd-Deriv 3.20515495e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.61000,11.47478] at 987 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsK.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsK.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsK.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsK.dat") ==> Suspected discontinuity encountered at r=1.63000063e+00 (|T^5| = 5.05051325e+00) ==> Suspected discontinuity encountered at r=1.64000063e+00 (|T^5| = 4.41631222e+00) ==> Suspected discontinuity encountered at r=1.65000063e+00 (|T^5| = 3.95030999e+00) ==> Suspected discontinuity encountered at r=1.66000063e+00 (|T^5| = 3.48031326e+00) ==> Suspected discontinuity encountered at r=1.67000063e+00 (|T^5| = 3.10100325e+00) ==> Suspected discontinuity encountered at r=1.68000063e+00 (|T^5| = 2.74424465e+00) ==> Suspected discontinuity encountered at r=1.69000063e+00 (|T^5| = 2.42750268e+00) ==> Suspected discontinuity encountered at r=1.70000063e+00 (|T^5| = 2.18384216e+00) ==> Suspected discontinuity encountered at r=1.71000063e+00 (|T^5| = 1.95037111e+00) ==> Suspected discontinuity encountered at r=1.72000063e+00 (|T^5| = 1.67549150e+00) ==> Suspected discontinuity encountered at r=1.73000063e+00 (|T^5| = 1.54692399e+00) ==> Suspected discontinuity encountered at r=1.74000063e+00 (|T^5| = 1.37265701e+00) ==> Suspected discontinuity encountered at r=1.75000063e+00 (|T^5| = 1.20173352e+00) ==> Suspected discontinuity encountered at r=1.76000063e+00 (|T^5| = 1.09758126e+00) ----------------------------------------------------------------------------------------------------- DIMER As--Kr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.35000339e+00 -2.61689980e-01 32 64 none Cutoff separation: 8.37445000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.83188020e-04 ** NO ** 2nd-Deriv -1.53061479e-04 ** NO ** 3rd-Deriv 1.46033358e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.17500,8.37445] at 720 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsKr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsKr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsKr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsKr.dat") ==> Suspected discontinuity encountered at r=1.19500169e+00 (|T^5| = 9.90122220e+00) ==> Suspected discontinuity encountered at r=1.20500169e+00 (|T^5| = 8.38151770e+00) ==> Suspected discontinuity encountered at r=1.21500169e+00 (|T^5| = 7.11258598e+00) ==> Suspected discontinuity encountered at r=1.22500169e+00 (|T^5| = 6.03699035e+00) ==> Suspected discontinuity encountered at r=1.23500169e+00 (|T^5| = 5.13645954e+00) ==> Suspected discontinuity encountered at r=1.24500169e+00 (|T^5| = 4.37075318e+00) ==> Suspected discontinuity encountered at r=1.25500169e+00 (|T^5| = 3.72949472e+00) ==> Suspected discontinuity encountered at r=1.26500169e+00 (|T^5| = 3.18193648e+00) ==> Suspected discontinuity encountered at r=1.27500169e+00 (|T^5| = 2.71966535e+00) ==> Suspected discontinuity encountered at r=1.28500169e+00 (|T^5| = 2.32746721e+00) ==> Suspected discontinuity encountered at r=1.29500169e+00 (|T^5| = 1.99482531e+00) ==> Suspected discontinuity encountered at r=1.30500169e+00 (|T^5| = 1.71042867e+00) ==> Suspected discontinuity encountered at r=1.31500169e+00 (|T^5| = 1.46908397e+00) ==> Suspected discontinuity encountered at r=1.32500169e+00 (|T^5| = 1.26347197e+00) ==> Suspected discontinuity encountered at r=1.33500169e+00 (|T^5| = 1.08670003e+00) ----------------------------------------------------------------------------------------------------- DIMER As--La ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.26000021e+00 -3.14306975e+00 33 66 none Cutoff separation: 1.16173300e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.58602020e-03 ** NO ** 2nd-Deriv -9.55277056e-04 ** NO ** 3rd-Deriv 6.57167029e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.63000,11.61733] at 999 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsLa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsLa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsLa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsLa.dat") ==> Suspected discontinuity encountered at r=1.65000010e+00 (|T^5| = 9.71832337e+00) ==> Suspected discontinuity encountered at r=1.66000010e+00 (|T^5| = 8.59681308e+00) ==> Suspected discontinuity encountered at r=1.67000010e+00 (|T^5| = 7.65287833e+00) ==> Suspected discontinuity encountered at r=1.68000010e+00 (|T^5| = 6.76788255e+00) ==> Suspected discontinuity encountered at r=1.69000010e+00 (|T^5| = 6.01930947e+00) ==> Suspected discontinuity encountered at r=1.70000010e+00 (|T^5| = 5.34639916e+00) ==> Suspected discontinuity encountered at r=1.71000010e+00 (|T^5| = 4.84805449e+00) ==> Suspected discontinuity encountered at r=1.72000010e+00 (|T^5| = 4.12514163e+00) ==> Suspected discontinuity encountered at r=1.73000010e+00 (|T^5| = 3.83272944e+00) ==> Suspected discontinuity encountered at r=1.74000010e+00 (|T^5| = 3.34148452e+00) ==> Suspected discontinuity encountered at r=1.75000010e+00 (|T^5| = 3.02960089e+00) ==> Suspected discontinuity encountered at r=1.76000010e+00 (|T^5| = 2.66650623e+00) ==> Suspected discontinuity encountered at r=1.77000010e+00 (|T^5| = 2.39612319e+00) ==> Suspected discontinuity encountered at r=1.78000010e+00 (|T^5| = 2.12974478e+00) ==> Suspected discontinuity encountered at r=1.79000010e+00 (|T^5| = 1.93493867e+00) ==> Suspected discontinuity encountered at r=1.80000010e+00 (|T^5| = 1.69333120e+00) ==> Suspected discontinuity encountered at r=1.81000010e+00 (|T^5| = 1.52902398e+00) ==> Suspected discontinuity encountered at r=1.82000010e+00 (|T^5| = 1.39316947e+00) ==> Suspected discontinuity encountered at r=1.83000010e+00 (|T^5| = 1.21176598e+00) ==> Suspected discontinuity encountered at r=1.84000010e+00 (|T^5| = 1.11055857e+00) ----------------------------------------------------------------------------------------------------- DIMER As--Li ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.47000018e+00 -2.03680016e+00 32 64 none Cutoff separation: 8.80208001e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.35651998e-03 ** NO ** 2nd-Deriv -1.07837360e-03 ** NO ** 3rd-Deriv 9.78733139e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.23500,8.80208] at 757 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsLi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsLi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsLi.dat") ==> Suspected discontinuity encountered at r=1.25500009e+00 (|T^5| = 3.49559438e+00) ==> Suspected discontinuity encountered at r=1.26500009e+00 (|T^5| = 3.00776355e+00) ==> Suspected discontinuity encountered at r=1.27500009e+00 (|T^5| = 2.59099822e+00) ==> Suspected discontinuity encountered at r=1.28500009e+00 (|T^5| = 2.23463364e+00) ==> Suspected discontinuity encountered at r=1.29500009e+00 (|T^5| = 1.92942874e+00) ==> Suspected discontinuity encountered at r=1.30500009e+00 (|T^5| = 1.66781213e+00) ==> Suspected discontinuity encountered at r=1.31500009e+00 (|T^5| = 1.44325865e+00) ==> Suspected discontinuity encountered at r=1.32500009e+00 (|T^5| = 1.25030738e+00) ==> Suspected discontinuity encountered at r=1.33500009e+00 (|T^5| = 1.08429685e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsLi.dat") ==> Suspected discontinuity encountered at r=1.25500009e+00 (|T^5| = 5.27704963e+01) ==> Suspected discontinuity encountered at r=1.26500009e+00 (|T^5| = 4.50245535e+01) ==> Suspected discontinuity encountered at r=1.27500009e+00 (|T^5| = 3.85107872e+01) ==> Suspected discontinuity encountered at r=1.28500009e+00 (|T^5| = 3.29264116e+01) ==> Suspected discontinuity encountered at r=1.29500009e+00 (|T^5| = 2.82254035e+01) ==> Suspected discontinuity encountered at r=1.30500009e+00 (|T^5| = 2.42085033e+01) ==> Suspected discontinuity encountered at r=1.31500009e+00 (|T^5| = 2.08029219e+01) ==> Suspected discontinuity encountered at r=1.32500009e+00 (|T^5| = 1.78667521e+01) ==> Suspected discontinuity encountered at r=1.33500009e+00 (|T^5| = 1.53926154e+01) ==> Suspected discontinuity encountered at r=1.34500009e+00 (|T^5| = 1.32543883e+01) ==> Suspected discontinuity encountered at r=1.35500009e+00 (|T^5| = 1.14535233e+01) ==> Suspected discontinuity encountered at r=1.36500009e+00 (|T^5| = 9.85819991e+00) ==> Suspected discontinuity encountered at r=1.37500009e+00 (|T^5| = 8.56390075e+00) ==> Suspected discontinuity encountered at r=1.38500009e+00 (|T^5| = 7.37498373e+00) ==> Suspected discontinuity encountered at r=1.39500009e+00 (|T^5| = 6.40860744e+00) ==> Suspected discontinuity encountered at r=1.40500009e+00 (|T^5| = 5.55919547e+00) ==> Suspected discontinuity encountered at r=1.41500009e+00 (|T^5| = 4.80909178e+00) ==> Suspected discontinuity encountered at r=1.42500009e+00 (|T^5| = 4.20095093e+00) ==> Suspected discontinuity encountered at r=1.43500009e+00 (|T^5| = 3.63611109e+00) ==> Suspected discontinuity encountered at r=1.44500009e+00 (|T^5| = 3.17451794e+00) ==> Suspected discontinuity encountered at r=1.45500009e+00 (|T^5| = 2.76659829e+00) ==> Suspected discontinuity encountered at r=1.46500009e+00 (|T^5| = 2.40797139e+00) ==> Suspected discontinuity encountered at r=1.47500009e+00 (|T^5| = 2.10855407e+00) ==> Suspected discontinuity encountered at r=1.48500009e+00 (|T^5| = 1.83826392e+00) ==> Suspected discontinuity encountered at r=1.49500009e+00 (|T^5| = 1.60989971e+00) ==> Suspected discontinuity encountered at r=1.50500009e+00 (|T^5| = 1.40908061e+00) ==> Suspected discontinuity encountered at r=1.51500009e+00 (|T^5| = 1.23431589e+00) ==> Suspected discontinuity encountered at r=1.52500009e+00 (|T^5| = 1.08273778e+00) ----------------------------------------------------------------------------------------------------- DIMER As--Lr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.79999841e+00 -2.25779743e+00 34 68 none Cutoff separation: 9.97808000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.32646545e-03 ** NO ** 2nd-Deriv -9.30258143e-04 ** NO ** 3rd-Deriv 7.44927488e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.40000,9.97808] at 858 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsLr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsLr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsLr.dat") ==> Suspected discontinuity encountered at r=1.41999921e+00 (|T^5| = 1.68220504e+00) ==> Suspected discontinuity encountered at r=1.42999921e+00 (|T^5| = 1.47281329e+00) ==> Suspected discontinuity encountered at r=1.43999921e+00 (|T^5| = 1.29059026e+00) ==> Suspected discontinuity encountered at r=1.44999921e+00 (|T^5| = 1.13202653e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsLr.dat") ==> Suspected discontinuity encountered at r=1.41999921e+00 (|T^5| = 2.24711407e+01) ==> Suspected discontinuity encountered at r=1.42999921e+00 (|T^5| = 1.94638379e+01) ==> Suspected discontinuity encountered at r=1.43999921e+00 (|T^5| = 1.70324125e+01) ==> Suspected discontinuity encountered at r=1.44999921e+00 (|T^5| = 1.47496274e+01) ==> Suspected discontinuity encountered at r=1.45999921e+00 (|T^5| = 1.29349309e+01) ==> Suspected discontinuity encountered at r=1.46999921e+00 (|T^5| = 1.12376173e+01) ==> Suspected discontinuity encountered at r=1.47999921e+00 (|T^5| = 9.82537200e+00) ==> Suspected discontinuity encountered at r=1.48999921e+00 (|T^5| = 8.62242222e+00) ==> Suspected discontinuity encountered at r=1.49999921e+00 (|T^5| = 7.49467618e+00) ==> Suspected discontinuity encountered at r=1.50999921e+00 (|T^5| = 6.61071198e+00) ==> Suspected discontinuity encountered at r=1.51999921e+00 (|T^5| = 5.76620002e+00) ==> Suspected discontinuity encountered at r=1.52999921e+00 (|T^5| = 5.06762687e+00) ==> Suspected discontinuity encountered at r=1.53999921e+00 (|T^5| = 4.45803117e+00) ==> Suspected discontinuity encountered at r=1.54999921e+00 (|T^5| = 3.90086112e+00) ==> Suspected discontinuity encountered at r=1.55999921e+00 (|T^5| = 3.45228475e+00) ==> Suspected discontinuity encountered at r=1.56999921e+00 (|T^5| = 3.01852871e+00) ==> Suspected discontinuity encountered at r=1.57999921e+00 (|T^5| = 2.67312677e+00) ==> Suspected discontinuity encountered at r=1.58999921e+00 (|T^5| = 2.35536012e+00) ==> Suspected discontinuity encountered at r=1.59999921e+00 (|T^5| = 2.06856523e+00) ==> Suspected discontinuity encountered at r=1.60999921e+00 (|T^5| = 1.84146679e+00) ==> Suspected discontinuity encountered at r=1.61999921e+00 (|T^5| = 1.61535253e+00) ==> Suspected discontinuity encountered at r=1.62999921e+00 (|T^5| = 1.43445209e+00) ==> Suspected discontinuity encountered at r=1.63999921e+00 (|T^5| = 1.26922778e+00) ==> Suspected discontinuity encountered at r=1.64999921e+00 (|T^5| = 1.12260432e+00) ----------------------------------------------------------------------------------------------------- DIMER As--Lu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.05999991e+00 -2.37992740e+00 34 68 none Cutoff separation: 1.09045800e+01 -5.16982724e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -5.16982724e-13 yes 1st-Deriv 1.27944892e-03 ** NO ** 2nd-Deriv -8.20975420e-04 ** NO ** 3rd-Deriv 6.01887661e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.53000,10.90458] at 938 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsLu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsLu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsLu.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsLu.dat") ==> Suspected discontinuity encountered at r=1.54999996e+00 (|T^5| = 1.19384641e+01) ==> Suspected discontinuity encountered at r=1.55999996e+00 (|T^5| = 1.05382878e+01) ==> Suspected discontinuity encountered at r=1.56999996e+00 (|T^5| = 9.26930754e+00) ==> Suspected discontinuity encountered at r=1.57999996e+00 (|T^5| = 8.16210063e+00) ==> Suspected discontinuity encountered at r=1.58999996e+00 (|T^5| = 7.21794846e+00) ==> Suspected discontinuity encountered at r=1.59999996e+00 (|T^5| = 6.33607056e+00) ==> Suspected discontinuity encountered at r=1.60999996e+00 (|T^5| = 5.62703125e+00) ==> Suspected discontinuity encountered at r=1.61999996e+00 (|T^5| = 4.94432967e+00) ==> Suspected discontinuity encountered at r=1.62999996e+00 (|T^5| = 4.40638035e+00) ==> Suspected discontinuity encountered at r=1.63999996e+00 (|T^5| = 3.86538024e+00) ==> Suspected discontinuity encountered at r=1.64999996e+00 (|T^5| = 3.45147753e+00) ==> Suspected discontinuity encountered at r=1.65999996e+00 (|T^5| = 3.03944832e+00) ==> Suspected discontinuity encountered at r=1.66999996e+00 (|T^5| = 2.71650526e+00) ==> Suspected discontinuity encountered at r=1.67999996e+00 (|T^5| = 2.38704427e+00) ==> Suspected discontinuity encountered at r=1.68999996e+00 (|T^5| = 2.14141394e+00) ==> Suspected discontinuity encountered at r=1.69999996e+00 (|T^5| = 1.88716685e+00) ==> Suspected discontinuity encountered at r=1.70999996e+00 (|T^5| = 1.71767229e+00) ==> Suspected discontinuity encountered at r=1.71999996e+00 (|T^5| = 1.46103056e+00) ==> Suspected discontinuity encountered at r=1.72999996e+00 (|T^5| = 1.35443867e+00) ==> Suspected discontinuity encountered at r=1.73999996e+00 (|T^5| = 1.19057366e+00) ==> Suspected discontinuity encountered at r=1.74999996e+00 (|T^5| = 1.06317817e+00) ----------------------------------------------------------------------------------------------------- DIMER As--Lv ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.94000311e+00 -2.59933481e+00 34 68 none Cutoff separation: 1.04769800e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.45441814e-03 ** NO ** 2nd-Deriv -9.71409667e-04 ** NO ** 3rd-Deriv 7.40855326e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.47000,10.47698] at 901 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsLv.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsLv.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsLv.dat") ==> Suspected discontinuity encountered at r=1.49000155e+00 (|T^5| = 1.39789821e+00) ==> Suspected discontinuity encountered at r=1.50000155e+00 (|T^5| = 1.23148887e+00) ==> Suspected discontinuity encountered at r=1.51000155e+00 (|T^5| = 1.08578661e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsLv.dat") ==> Suspected discontinuity encountered at r=1.49000155e+00 (|T^5| = 1.78028610e+01) ==> Suspected discontinuity encountered at r=1.50000155e+00 (|T^5| = 1.55272832e+01) ==> Suspected discontinuity encountered at r=1.51000155e+00 (|T^5| = 1.36394877e+01) ==> Suspected discontinuity encountered at r=1.52000155e+00 (|T^5| = 1.19527027e+01) ==> Suspected discontinuity encountered at r=1.53000155e+00 (|T^5| = 1.04707955e+01) ==> Suspected discontinuity encountered at r=1.54000155e+00 (|T^5| = 9.20879576e+00) ==> Suspected discontinuity encountered at r=1.55000155e+00 (|T^5| = 8.08384378e+00) ==> Suspected discontinuity encountered at r=1.56000155e+00 (|T^5| = 7.11889112e+00) ==> Suspected discontinuity encountered at r=1.57000155e+00 (|T^5| = 6.26262468e+00) ==> Suspected discontinuity encountered at r=1.58000155e+00 (|T^5| = 5.52402337e+00) ==> Suspected discontinuity encountered at r=1.59000155e+00 (|T^5| = 4.85222048e+00) ==> Suspected discontinuity encountered at r=1.60000155e+00 (|T^5| = 4.30832684e+00) ==> Suspected discontinuity encountered at r=1.61000155e+00 (|T^5| = 3.78579113e+00) ==> Suspected discontinuity encountered at r=1.62000155e+00 (|T^5| = 3.34542347e+00) ==> Suspected discontinuity encountered at r=1.63000155e+00 (|T^5| = 2.97580479e+00) ==> Suspected discontinuity encountered at r=1.64000155e+00 (|T^5| = 2.61403630e+00) ==> Suspected discontinuity encountered at r=1.65000155e+00 (|T^5| = 2.32878416e+00) ==> Suspected discontinuity encountered at r=1.66000155e+00 (|T^5| = 2.05605440e+00) ==> Suspected discontinuity encountered at r=1.67000155e+00 (|T^5| = 1.83195473e+00) ==> Suspected discontinuity encountered at r=1.68000155e+00 (|T^5| = 1.62046649e+00) ==> Suspected discontinuity encountered at r=1.69000155e+00 (|T^5| = 1.43383970e+00) ==> Suspected discontinuity encountered at r=1.70000155e+00 (|T^5| = 1.28801404e+00) ==> Suspected discontinuity encountered at r=1.71000155e+00 (|T^5| = 1.15203468e+00) ----------------------------------------------------------------------------------------------------- DIMER As--Mc ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.80999955e+00 -2.71992692e+00 34 68 none Cutoff separation: 1.00136800e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.59232598e-03 ** NO ** 2nd-Deriv -1.11268070e-03 ** NO ** 3rd-Deriv 8.88016534e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.40500,10.01368] at 861 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsMc.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsMc.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsMc.dat") ==> Suspected discontinuity encountered at r=1.42499977e+00 (|T^5| = 1.97889161e+00) ==> Suspected discontinuity encountered at r=1.43499977e+00 (|T^5| = 1.73331136e+00) ==> Suspected discontinuity encountered at r=1.44499977e+00 (|T^5| = 1.51961619e+00) ==> Suspected discontinuity encountered at r=1.45499977e+00 (|T^5| = 1.33348203e+00) ==> Suspected discontinuity encountered at r=1.46499977e+00 (|T^5| = 1.17115754e+00) ==> Suspected discontinuity encountered at r=1.47499977e+00 (|T^5| = 1.02950920e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsMc.dat") ==> Suspected discontinuity encountered at r=1.42499977e+00 (|T^5| = 2.62278486e+01) ==> Suspected discontinuity encountered at r=1.43499977e+00 (|T^5| = 2.29325077e+01) ==> Suspected discontinuity encountered at r=1.44499977e+00 (|T^5| = 1.99251495e+01) ==> Suspected discontinuity encountered at r=1.45499977e+00 (|T^5| = 1.73478685e+01) ==> Suspected discontinuity encountered at r=1.46499977e+00 (|T^5| = 1.51607153e+01) ==> Suspected discontinuity encountered at r=1.47499977e+00 (|T^5| = 1.32241162e+01) ==> Suspected discontinuity encountered at r=1.48499977e+00 (|T^5| = 1.15588372e+01) ==> Suspected discontinuity encountered at r=1.49499977e+00 (|T^5| = 1.01119923e+01) ==> Suspected discontinuity encountered at r=1.50499977e+00 (|T^5| = 8.84846132e+00) ==> Suspected discontinuity encountered at r=1.51499977e+00 (|T^5| = 7.75793087e+00) ==> Suspected discontinuity encountered at r=1.52499977e+00 (|T^5| = 6.80111523e+00) ==> Suspected discontinuity encountered at r=1.53499977e+00 (|T^5| = 5.97816010e+00) ==> Suspected discontinuity encountered at r=1.54499977e+00 (|T^5| = 5.23391747e+00) ==> Suspected discontinuity encountered at r=1.55499977e+00 (|T^5| = 4.62659772e+00) ==> Suspected discontinuity encountered at r=1.56499977e+00 (|T^5| = 4.03849870e+00) ==> Suspected discontinuity encountered at r=1.57499977e+00 (|T^5| = 3.59757825e+00) ==> Suspected discontinuity encountered at r=1.58499977e+00 (|T^5| = 3.12860501e+00) ==> Suspected discontinuity encountered at r=1.59499977e+00 (|T^5| = 2.79549994e+00) ==> Suspected discontinuity encountered at r=1.60499977e+00 (|T^5| = 2.44375585e+00) ==> Suspected discontinuity encountered at r=1.61499977e+00 (|T^5| = 2.16645452e+00) ==> Suspected discontinuity encountered at r=1.62499977e+00 (|T^5| = 1.92122938e+00) ==> Suspected discontinuity encountered at r=1.63499977e+00 (|T^5| = 1.69394938e+00) ==> Suspected discontinuity encountered at r=1.64499977e+00 (|T^5| = 1.49563348e+00) ==> Suspected discontinuity encountered at r=1.65499977e+00 (|T^5| = 1.33701152e+00) ==> Suspected discontinuity encountered at r=1.66499977e+00 (|T^5| = 1.17472583e+00) ==> Suspected discontinuity encountered at r=1.67499977e+00 (|T^5| = 1.04696576e+00) ----------------------------------------------------------------------------------------------------- DIMER As--Md ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.92000083e+00 -1.36147241e+00 34 68 none Cutoff separation: 1.04056800e+01 -4.88630447e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -4.88630447e-12 yes 1st-Deriv 7.67020186e-04 ** NO ** 2nd-Deriv -5.15765721e-04 ** NO ** 3rd-Deriv 3.96256356e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.46000,10.40568] at 895 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsMd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsMd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsMd.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsMd.dat") ==> Suspected discontinuity encountered at r=1.48000042e+00 (|T^5| = 9.77521767e+00) ==> Suspected discontinuity encountered at r=1.49000042e+00 (|T^5| = 8.60349754e+00) ==> Suspected discontinuity encountered at r=1.50000042e+00 (|T^5| = 7.49302009e+00) ==> Suspected discontinuity encountered at r=1.51000042e+00 (|T^5| = 6.58554461e+00) ==> Suspected discontinuity encountered at r=1.52000042e+00 (|T^5| = 5.75970059e+00) ==> Suspected discontinuity encountered at r=1.53000042e+00 (|T^5| = 5.05648301e+00) ==> Suspected discontinuity encountered at r=1.54000042e+00 (|T^5| = 4.44667682e+00) ==> Suspected discontinuity encountered at r=1.55000042e+00 (|T^5| = 3.89544184e+00) ==> Suspected discontinuity encountered at r=1.56000042e+00 (|T^5| = 3.44214240e+00) ==> Suspected discontinuity encountered at r=1.57000042e+00 (|T^5| = 3.02028772e+00) ==> Suspected discontinuity encountered at r=1.58000042e+00 (|T^5| = 2.65624559e+00) ==> Suspected discontinuity encountered at r=1.59000042e+00 (|T^5| = 2.35789860e+00) ==> Suspected discontinuity encountered at r=1.60000042e+00 (|T^5| = 2.06736133e+00) ==> Suspected discontinuity encountered at r=1.61000042e+00 (|T^5| = 1.82759710e+00) ==> Suspected discontinuity encountered at r=1.62000042e+00 (|T^5| = 1.62135583e+00) ==> Suspected discontinuity encountered at r=1.63000042e+00 (|T^5| = 1.42832736e+00) ==> Suspected discontinuity encountered at r=1.64000042e+00 (|T^5| = 1.26662454e+00) ==> Suspected discontinuity encountered at r=1.65000042e+00 (|T^5| = 1.12005833e+00) ----------------------------------------------------------------------------------------------------- DIMER As--Mg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.59999813e+00 -5.57276313e-01 32 64 none Cutoff separation: 9.26533001e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.52594544e-04 ** NO ** 2nd-Deriv -2.66282376e-04 ** NO ** 3rd-Deriv 2.29597681e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.30000,9.26533] at 797 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsMg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsMg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsMg.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsMg.dat") ==> Suspected discontinuity encountered at r=1.31999906e+00 (|T^5| = 9.76030715e+00) ==> Suspected discontinuity encountered at r=1.32999906e+00 (|T^5| = 8.40226731e+00) ==> Suspected discontinuity encountered at r=1.33999906e+00 (|T^5| = 7.23400622e+00) ==> Suspected discontinuity encountered at r=1.34999906e+00 (|T^5| = 6.23498706e+00) ==> Suspected discontinuity encountered at r=1.35999906e+00 (|T^5| = 5.38177257e+00) ==> Suspected discontinuity encountered at r=1.36999906e+00 (|T^5| = 4.65644248e+00) ==> Suspected discontinuity encountered at r=1.37999906e+00 (|T^5| = 4.02014706e+00) ==> Suspected discontinuity encountered at r=1.38999906e+00 (|T^5| = 3.48480215e+00) ==> Suspected discontinuity encountered at r=1.39999906e+00 (|T^5| = 3.02070464e+00) ==> Suspected discontinuity encountered at r=1.40999906e+00 (|T^5| = 2.62098098e+00) ==> Suspected discontinuity encountered at r=1.41999906e+00 (|T^5| = 2.27340889e+00) ==> Suspected discontinuity encountered at r=1.42999906e+00 (|T^5| = 1.98188803e+00) ==> Suspected discontinuity encountered at r=1.43999906e+00 (|T^5| = 1.71937522e+00) ==> Suspected discontinuity encountered at r=1.44999906e+00 (|T^5| = 1.50114788e+00) ==> Suspected discontinuity encountered at r=1.45999906e+00 (|T^5| = 1.30742581e+00) ==> Suspected discontinuity encountered at r=1.46999906e+00 (|T^5| = 1.14093573e+00) ----------------------------------------------------------------------------------------------------- DIMER As--Mn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.58000147e+00 -1.53975980e+00 32 64 none Cutoff separation: 9.19407501e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 9.81769220e-04 ** NO ** 2nd-Deriv -7.47189142e-04 ** NO ** 3rd-Deriv 6.49208440e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.29000,9.19408] at 791 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsMn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsMn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsMn.dat") ==> Suspected discontinuity encountered at r=1.31000073e+00 (|T^5| = 1.97864119e+00) ==> Suspected discontinuity encountered at r=1.32000073e+00 (|T^5| = 1.71325792e+00) ==> Suspected discontinuity encountered at r=1.33000073e+00 (|T^5| = 1.48497490e+00) ==> Suspected discontinuity encountered at r=1.34000073e+00 (|T^5| = 1.28855830e+00) ==> Suspected discontinuity encountered at r=1.35000073e+00 (|T^5| = 1.11923828e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsMn.dat") ==> Suspected discontinuity encountered at r=1.31000073e+00 (|T^5| = 2.86087172e+01) ==> Suspected discontinuity encountered at r=1.32000073e+00 (|T^5| = 2.45901656e+01) ==> Suspected discontinuity encountered at r=1.33000073e+00 (|T^5| = 2.11546521e+01) ==> Suspected discontinuity encountered at r=1.34000073e+00 (|T^5| = 1.82085388e+01) ==> Suspected discontinuity encountered at r=1.35000073e+00 (|T^5| = 1.57189030e+01) ==> Suspected discontinuity encountered at r=1.36000073e+00 (|T^5| = 1.35428728e+01) ==> Suspected discontinuity encountered at r=1.37000073e+00 (|T^5| = 1.17315856e+01) ==> Suspected discontinuity encountered at r=1.38000073e+00 (|T^5| = 1.01164493e+01) ==> Suspected discontinuity encountered at r=1.39000073e+00 (|T^5| = 8.78495193e+00) ==> Suspected discontinuity encountered at r=1.40000073e+00 (|T^5| = 7.60493867e+00) ==> Suspected discontinuity encountered at r=1.41000073e+00 (|T^5| = 6.59259221e+00) ==> Suspected discontinuity encountered at r=1.42000073e+00 (|T^5| = 5.74195437e+00) ==> Suspected discontinuity encountered at r=1.43000073e+00 (|T^5| = 4.97073216e+00) ==> Suspected discontinuity encountered at r=1.44000073e+00 (|T^5| = 4.34572517e+00) ==> Suspected discontinuity encountered at r=1.45000073e+00 (|T^5| = 3.77436739e+00) ==> Suspected discontinuity encountered at r=1.46000073e+00 (|T^5| = 3.29169099e+00) ==> Suspected discontinuity encountered at r=1.47000073e+00 (|T^5| = 2.87597203e+00) ==> Suspected discontinuity encountered at r=1.48000073e+00 (|T^5| = 2.51108451e+00) ==> Suspected discontinuity encountered at r=1.49000073e+00 (|T^5| = 2.19216427e+00) ==> Suspected discontinuity encountered at r=1.50000073e+00 (|T^5| = 1.92323877e+00) ==> Suspected discontinuity encountered at r=1.51000073e+00 (|T^5| = 1.68320739e+00) ==> Suspected discontinuity encountered at r=1.52000073e+00 (|T^5| = 1.47027182e+00) ==> Suspected discontinuity encountered at r=1.53000073e+00 (|T^5| = 1.29969820e+00) ==> Suspected discontinuity encountered at r=1.54000073e+00 (|T^5| = 1.13212044e+00) ----------------------------------------------------------------------------------------------------- DIMER As--Mo ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.73000168e+00 -4.20546407e+00 32 64 none Cutoff separation: 9.72863000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.53409443e-03 ** NO ** 2nd-Deriv -1.82267007e-03 ** NO ** 3rd-Deriv 1.49719615e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.36500,9.72863] at 837 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsMo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsMo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsMo.dat") ==> Suspected discontinuity encountered at r=1.38500084e+00 (|T^5| = 3.70981797e+00) ==> Suspected discontinuity encountered at r=1.39500084e+00 (|T^5| = 3.23714812e+00) ==> Suspected discontinuity encountered at r=1.40500084e+00 (|T^5| = 2.82735103e+00) ==> Suspected discontinuity encountered at r=1.41500084e+00 (|T^5| = 2.47190352e+00) ==> Suspected discontinuity encountered at r=1.42500084e+00 (|T^5| = 2.16311976e+00) ==> Suspected discontinuity encountered at r=1.43500084e+00 (|T^5| = 1.89468240e+00) ==> Suspected discontinuity encountered at r=1.44500084e+00 (|T^5| = 1.66105595e+00) ==> Suspected discontinuity encountered at r=1.45500084e+00 (|T^5| = 1.45759865e+00) ==> Suspected discontinuity encountered at r=1.46500084e+00 (|T^5| = 1.28015017e+00) ==> Suspected discontinuity encountered at r=1.47500084e+00 (|T^5| = 1.12531022e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsMo.dat") ==> Suspected discontinuity encountered at r=1.38500084e+00 (|T^5| = 5.07732190e+01) ==> Suspected discontinuity encountered at r=1.39500084e+00 (|T^5| = 4.39580409e+01) ==> Suspected discontinuity encountered at r=1.40500084e+00 (|T^5| = 3.81300269e+01) ==> Suspected discontinuity encountered at r=1.41500084e+00 (|T^5| = 3.30812970e+01) ==> Suspected discontinuity encountered at r=1.42500084e+00 (|T^5| = 2.88031543e+01) ==> Suspected discontinuity encountered at r=1.43500084e+00 (|T^5| = 2.49754338e+01) ==> Suspected discontinuity encountered at r=1.44500084e+00 (|T^5| = 2.18190604e+01) ==> Suspected discontinuity encountered at r=1.45500084e+00 (|T^5| = 1.89397618e+01) ==> Suspected discontinuity encountered at r=1.46500084e+00 (|T^5| = 1.65992312e+01) ==> Suspected discontinuity encountered at r=1.47500084e+00 (|T^5| = 1.44372893e+01) ==> Suspected discontinuity encountered at r=1.48500084e+00 (|T^5| = 1.26495527e+01) ==> Suspected discontinuity encountered at r=1.49500084e+00 (|T^5| = 1.10410338e+01) ==> Suspected discontinuity encountered at r=1.50500084e+00 (|T^5| = 9.66836565e+00) ==> Suspected discontinuity encountered at r=1.51500084e+00 (|T^5| = 8.49946502e+00) ==> Suspected discontinuity encountered at r=1.52500084e+00 (|T^5| = 7.42565500e+00) ==> Suspected discontinuity encountered at r=1.53500084e+00 (|T^5| = 6.52472058e+00) ==> Suspected discontinuity encountered at r=1.54500084e+00 (|T^5| = 5.73095506e+00) ==> Suspected discontinuity encountered at r=1.55500084e+00 (|T^5| = 5.05335357e+00) ==> Suspected discontinuity encountered at r=1.56500084e+00 (|T^5| = 4.42300132e+00) ==> Suspected discontinuity encountered at r=1.57500084e+00 (|T^5| = 3.91682982e+00) ==> Suspected discontinuity encountered at r=1.58500084e+00 (|T^5| = 3.43689429e+00) ==> Suspected discontinuity encountered at r=1.59500084e+00 (|T^5| = 3.03907478e+00) ==> Suspected discontinuity encountered at r=1.60500084e+00 (|T^5| = 2.68102554e+00) ==> Suspected discontinuity encountered at r=1.61500084e+00 (|T^5| = 2.37152312e+00) ==> Suspected discontinuity encountered at r=1.62500084e+00 (|T^5| = 2.08761712e+00) ==> Suspected discontinuity encountered at r=1.63500084e+00 (|T^5| = 1.86017290e+00) ==> Suspected discontinuity encountered at r=1.64500084e+00 (|T^5| = 1.63543831e+00) ==> Suspected discontinuity encountered at r=1.65500084e+00 (|T^5| = 1.45471945e+00) ==> Suspected discontinuity encountered at r=1.66500084e+00 (|T^5| = 1.29186129e+00) ==> Suspected discontinuity encountered at r=1.67500084e+00 (|T^5| = 1.13843657e+00) ==> Suspected discontinuity encountered at r=1.68500084e+00 (|T^5| = 1.02024176e+00) ==> Suspected discontinuity encountered at r=9.69500084e+00 (|T^5| = 6.34580530e+00) ----------------------------------------------------------------------------------------------------- DIMER As--Mt ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.48000132e+00 -3.62917889e+00 32 64 none Cutoff separation: 8.83771501e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.40731533e-03 ** NO ** 2nd-Deriv -1.90598386e-03 ** NO ** 3rd-Deriv 1.72304557e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.24000,8.83772] at 760 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsMt.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsMt.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsMt.dat") ==> Suspected discontinuity encountered at r=1.26000066e+00 (|T^5| = 6.06378429e+00) ==> Suspected discontinuity encountered at r=1.27000066e+00 (|T^5| = 5.22054355e+00) ==> Suspected discontinuity encountered at r=1.28000066e+00 (|T^5| = 4.49989572e+00) ==> Suspected discontinuity encountered at r=1.29000066e+00 (|T^5| = 3.88310127e+00) ==> Suspected discontinuity encountered at r=1.30000066e+00 (|T^5| = 3.35472184e+00) ==> Suspected discontinuity encountered at r=1.31000066e+00 (|T^5| = 2.90143574e+00) ==> Suspected discontinuity encountered at r=1.32000066e+00 (|T^5| = 2.51217049e+00) ==> Suspected discontinuity encountered at r=1.33000066e+00 (|T^5| = 2.17747008e+00) ==> Suspected discontinuity encountered at r=1.34000066e+00 (|T^5| = 1.88940612e+00) ==> Suspected discontinuity encountered at r=1.35000066e+00 (|T^5| = 1.64112134e+00) ==> Suspected discontinuity encountered at r=1.36000066e+00 (|T^5| = 1.42698779e+00) ==> Suspected discontinuity encountered at r=1.37000066e+00 (|T^5| = 1.24204144e+00) ==> Suspected discontinuity encountered at r=1.38000066e+00 (|T^5| = 1.08213635e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsMt.dat") ==> Suspected discontinuity encountered at r=1.26000066e+00 (|T^5| = 9.11749472e+01) ==> Suspected discontinuity encountered at r=1.27000066e+00 (|T^5| = 7.78464793e+01) ==> Suspected discontinuity encountered at r=1.28000066e+00 (|T^5| = 6.66040463e+01) ==> Suspected discontinuity encountered at r=1.29000066e+00 (|T^5| = 5.70049332e+01) ==> Suspected discontinuity encountered at r=1.30000066e+00 (|T^5| = 4.88950038e+01) ==> Suspected discontinuity encountered at r=1.31000066e+00 (|T^5| = 4.19582841e+01) ==> Suspected discontinuity encountered at r=1.32000066e+00 (|T^5| = 3.60486224e+01) ==> Suspected discontinuity encountered at r=1.33000066e+00 (|T^5| = 3.10143439e+01) ==> Suspected discontinuity encountered at r=1.34000066e+00 (|T^5| = 2.67346191e+01) ==> Suspected discontinuity encountered at r=1.35000066e+00 (|T^5| = 2.30028126e+01) ==> Suspected discontinuity encountered at r=1.36000066e+00 (|T^5| = 1.99004031e+01) ==> Suspected discontinuity encountered at r=1.37000066e+00 (|T^5| = 1.71789365e+01) ==> Suspected discontinuity encountered at r=1.38000066e+00 (|T^5| = 1.48499060e+01) ==> Suspected discontinuity encountered at r=1.39000066e+00 (|T^5| = 1.28679729e+01) ==> Suspected discontinuity encountered at r=1.40000066e+00 (|T^5| = 1.11593397e+01) ==> Suspected discontinuity encountered at r=1.41000066e+00 (|T^5| = 9.67052364e+00) ==> Suspected discontinuity encountered at r=1.42000066e+00 (|T^5| = 8.40511919e+00) ==> Suspected discontinuity encountered at r=1.43000066e+00 (|T^5| = 7.30926893e+00) ==> Suspected discontinuity encountered at r=1.44000066e+00 (|T^5| = 6.35335419e+00) ==> Suspected discontinuity encountered at r=1.45000066e+00 (|T^5| = 5.54165510e+00) ==> Suspected discontinuity encountered at r=1.46000066e+00 (|T^5| = 4.83059657e+00) ==> Suspected discontinuity encountered at r=1.47000066e+00 (|T^5| = 4.20976448e+00) ==> Suspected discontinuity encountered at r=1.48000066e+00 (|T^5| = 3.68519682e+00) ==> Suspected discontinuity encountered at r=1.49000066e+00 (|T^5| = 3.21344109e+00) ==> Suspected discontinuity encountered at r=1.50000066e+00 (|T^5| = 2.82187468e+00) ==> Suspected discontinuity encountered at r=1.51000066e+00 (|T^5| = 2.46200572e+00) ==> Suspected discontinuity encountered at r=1.52000066e+00 (|T^5| = 2.16507946e+00) ==> Suspected discontinuity encountered at r=1.53000066e+00 (|T^5| = 1.89429202e+00) ==> Suspected discontinuity encountered at r=1.54000066e+00 (|T^5| = 1.66907865e+00) ==> Suspected discontinuity encountered at r=1.55000066e+00 (|T^5| = 1.46134667e+00) ==> Suspected discontinuity encountered at r=1.56000066e+00 (|T^5| = 1.28723941e+00) ==> Suspected discontinuity encountered at r=1.57000066e+00 (|T^5| = 1.13653531e+00) ----------------------------------------------------------------------------------------------------- DIMER As--N ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.90000273e+00 -6.20875592e+00 31 62 none Cutoff separation: 6.77082999e+00 -3.14099476e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -3.14099476e-11 yes 1st-Deriv 5.37563699e-03 ** NO ** 2nd-Deriv -5.55525720e-03 ** NO ** 3rd-Deriv 6.55928532e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [0.95000,6.77083] at 583 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsN.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsN.dat") ==> Suspected discontinuity encountered at r=9.70001365e-01 (|T^5| = 3.24219932e+00) ==> Suspected discontinuity encountered at r=9.80001365e-01 (|T^5| = 2.69753495e+00) ==> Suspected discontinuity encountered at r=9.90001365e-01 (|T^5| = 2.24853803e+00) ==> Suspected discontinuity encountered at r=1.00000136e+00 (|T^5| = 1.87768585e+00) ==> Suspected discontinuity encountered at r=1.01000136e+00 (|T^5| = 1.57079442e+00) ==> Suspected discontinuity encountered at r=1.02000136e+00 (|T^5| = 1.31635848e+00) ==> Suspected discontinuity encountered at r=1.03000136e+00 (|T^5| = 1.10502599e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsN.dat") ==> Suspected discontinuity encountered at r=9.70001365e-01 (|T^5| = 5.99312892e+01) ==> Suspected discontinuity encountered at r=9.80001365e-01 (|T^5| = 4.93577833e+01) ==> Suspected discontinuity encountered at r=9.90001365e-01 (|T^5| = 4.07293652e+01) ==> Suspected discontinuity encountered at r=1.00000136e+00 (|T^5| = 3.36740104e+01) ==> Suspected discontinuity encountered at r=1.01000136e+00 (|T^5| = 2.78932451e+01) ==> Suspected discontinuity encountered at r=1.02000136e+00 (|T^5| = 2.31475530e+01) ==> Suspected discontinuity encountered at r=1.03000136e+00 (|T^5| = 1.92440827e+01) ==> Suspected discontinuity encountered at r=1.04000136e+00 (|T^5| = 1.60272284e+01) ==> Suspected discontinuity encountered at r=1.05000136e+00 (|T^5| = 1.33714466e+01) ==> Suspected discontinuity encountered at r=1.06000136e+00 (|T^5| = 1.11746816e+01) ==> Suspected discontinuity encountered at r=1.07000136e+00 (|T^5| = 9.35458714e+00) ==> Suspected discontinuity encountered at r=1.08000136e+00 (|T^5| = 7.84374212e+00) ==> Suspected discontinuity encountered at r=1.09000136e+00 (|T^5| = 6.58757396e+00) ==> Suspected discontinuity encountered at r=1.10000136e+00 (|T^5| = 5.54131733e+00) ==> Suspected discontinuity encountered at r=1.11000136e+00 (|T^5| = 4.66851467e+00) ==> Suspected discontinuity encountered at r=1.12000136e+00 (|T^5| = 3.93916829e+00) ==> Suspected discontinuity encountered at r=1.13000136e+00 (|T^5| = 3.32875273e+00) ==> Suspected discontinuity encountered at r=1.14000136e+00 (|T^5| = 2.81709466e+00) ==> Suspected discontinuity encountered at r=1.15000136e+00 (|T^5| = 2.38751295e+00) ==> Suspected discontinuity encountered at r=1.16000136e+00 (|T^5| = 2.02631425e+00) ==> Suspected discontinuity encountered at r=1.17000136e+00 (|T^5| = 1.72219325e+00) ==> Suspected discontinuity encountered at r=1.18000136e+00 (|T^5| = 1.46568611e+00) ==> Suspected discontinuity encountered at r=1.19000136e+00 (|T^5| = 1.24910063e+00) ==> Suspected discontinuity encountered at r=1.20000136e+00 (|T^5| = 1.06591608e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsN.dat") ==> Suspected discontinuity encountered at r=9.70001365e-01 (|T^5| = 1.16945437e+03) ==> Suspected discontinuity encountered at r=9.80001365e-01 (|T^5| = 9.53106279e+02) ==> Suspected discontinuity encountered at r=9.90001365e-01 (|T^5| = 7.78720264e+02) ==> Suspected discontinuity encountered at r=1.00000136e+00 (|T^5| = 6.37393009e+02) ==> Suspected discontinuity encountered at r=1.01000136e+00 (|T^5| = 5.22802644e+02) ==> Suspected discontinuity encountered at r=1.02000136e+00 (|T^5| = 4.29554272e+02) ==> Suspected discontinuity encountered at r=1.03000136e+00 (|T^5| = 3.53740537e+02) ==> Suspected discontinuity encountered at r=1.04000136e+00 (|T^5| = 2.91746007e+02) ==> Suspected discontinuity encountered at r=1.05000136e+00 (|T^5| = 2.41125707e+02) ==> Suspected discontinuity encountered at r=1.06000136e+00 (|T^5| = 1.99601974e+02) ==> Suspected discontinuity encountered at r=1.07000136e+00 (|T^5| = 1.65562328e+02) ==> Suspected discontinuity encountered at r=1.08000136e+00 (|T^5| = 1.37501843e+02) ==> Suspected discontinuity encountered at r=1.09000136e+00 (|T^5| = 1.14494150e+02) ==> Suspected discontinuity encountered at r=1.10000136e+00 (|T^5| = 9.53729572e+01) ==> Suspected discontinuity encountered at r=1.11000136e+00 (|T^5| = 7.96803780e+01) ==> Suspected discontinuity encountered at r=1.12000136e+00 (|T^5| = 6.66152295e+01) ==> Suspected discontinuity encountered at r=1.13000136e+00 (|T^5| = 5.57945981e+01) ==> Suspected discontinuity encountered at r=1.14000136e+00 (|T^5| = 4.68172445e+01) ==> Suspected discontinuity encountered at r=1.15000136e+00 (|T^5| = 3.93383682e+01) ==> Suspected discontinuity encountered at r=1.16000136e+00 (|T^5| = 3.30842911e+01) ==> Suspected discontinuity encountered at r=1.17000136e+00 (|T^5| = 2.78976807e+01) ==> Suspected discontinuity encountered at r=1.18000136e+00 (|T^5| = 2.35380072e+01) ==> Suspected discontinuity encountered at r=1.19000136e+00 (|T^5| = 1.98848704e+01) ==> Suspected discontinuity encountered at r=1.20000136e+00 (|T^5| = 1.68418046e+01) ==> Suspected discontinuity encountered at r=1.21000136e+00 (|T^5| = 1.42630930e+01) ==> Suspected discontinuity encountered at r=1.22000136e+00 (|T^5| = 1.21052670e+01) ==> Suspected discontinuity encountered at r=1.23000136e+00 (|T^5| = 1.02910146e+01) ==> Suspected discontinuity encountered at r=1.24000136e+00 (|T^5| = 8.75145558e+00) ==> Suspected discontinuity encountered at r=1.25000136e+00 (|T^5| = 7.45781504e+00) ==> Suspected discontinuity encountered at r=1.26000136e+00 (|T^5| = 6.36134085e+00) ==> Suspected discontinuity encountered at r=1.27000136e+00 (|T^5| = 5.43405309e+00) ==> Suspected discontinuity encountered at r=1.28000136e+00 (|T^5| = 4.64453129e+00) ==> Suspected discontinuity encountered at r=1.29000136e+00 (|T^5| = 3.98005847e+00) ==> Suspected discontinuity encountered at r=1.30000136e+00 (|T^5| = 3.40827627e+00) ==> Suspected discontinuity encountered at r=1.31000136e+00 (|T^5| = 2.92846216e+00) ==> Suspected discontinuity encountered at r=1.32000136e+00 (|T^5| = 2.51155057e+00) ==> Suspected discontinuity encountered at r=1.33000136e+00 (|T^5| = 2.16542698e+00) ==> Suspected discontinuity encountered at r=1.34000136e+00 (|T^5| = 1.86017926e+00) ==> Suspected discontinuity encountered at r=1.35000136e+00 (|T^5| = 1.60734331e+00) ==> Suspected discontinuity encountered at r=1.36000136e+00 (|T^5| = 1.38415538e+00) ==> Suspected discontinuity encountered at r=1.37000136e+00 (|T^5| = 1.19815543e+00) ==> Suspected discontinuity encountered at r=1.38000136e+00 (|T^5| = 1.03464286e+00) ==> Suspected discontinuity encountered at r=6.74000136e+00 (|T^5| = 6.18870920e+01) ----------------------------------------------------------------------------------------------------- DIMER As--Na ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.84999849e+00 -1.70638288e+00 34 68 none Cutoff separation: 1.01562300e+01 -3.63568507e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -3.63568507e-12 yes 1st-Deriv 9.84940351e-04 ** NO ** 2nd-Deriv -6.78568273e-04 ** NO ** 3rd-Deriv 5.34140209e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.42500,10.15623] at 874 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsNa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsNa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsNa.dat") ==> Suspected discontinuity encountered at r=1.44499924e+00 (|T^5| = 1.12967488e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsNa.dat") ==> Suspected discontinuity encountered at r=1.44499924e+00 (|T^5| = 1.48150011e+01) ==> Suspected discontinuity encountered at r=1.45499924e+00 (|T^5| = 1.29183192e+01) ==> Suspected discontinuity encountered at r=1.46499924e+00 (|T^5| = 1.12440867e+01) ==> Suspected discontinuity encountered at r=1.47499924e+00 (|T^5| = 9.84792340e+00) ==> Suspected discontinuity encountered at r=1.48499924e+00 (|T^5| = 8.59239300e+00) ==> Suspected discontinuity encountered at r=1.49499924e+00 (|T^5| = 7.49975545e+00) ==> Suspected discontinuity encountered at r=1.50499924e+00 (|T^5| = 6.60170761e+00) ==> Suspected discontinuity encountered at r=1.51499924e+00 (|T^5| = 5.74724065e+00) ==> Suspected discontinuity encountered at r=1.52499924e+00 (|T^5| = 5.07136231e+00) ==> Suspected discontinuity encountered at r=1.53499924e+00 (|T^5| = 4.43010906e+00) ==> Suspected discontinuity encountered at r=1.54499924e+00 (|T^5| = 3.90064138e+00) ==> Suspected discontinuity encountered at r=1.55499924e+00 (|T^5| = 3.43380879e+00) ==> Suspected discontinuity encountered at r=1.56499924e+00 (|T^5| = 3.00865351e+00) ==> Suspected discontinuity encountered at r=1.57499924e+00 (|T^5| = 2.66735823e+00) ==> Suspected discontinuity encountered at r=1.58499924e+00 (|T^5| = 2.32977179e+00) ==> Suspected discontinuity encountered at r=1.59499924e+00 (|T^5| = 2.07627087e+00) ==> Suspected discontinuity encountered at r=1.60499924e+00 (|T^5| = 1.81760278e+00) ==> Suspected discontinuity encountered at r=1.61499924e+00 (|T^5| = 1.61274350e+00) ==> Suspected discontinuity encountered at r=1.62499924e+00 (|T^5| = 1.42404491e+00) ==> Suspected discontinuity encountered at r=1.63499924e+00 (|T^5| = 1.26081148e+00) ==> Suspected discontinuity encountered at r=1.64499924e+00 (|T^5| = 1.11515658e+00) ==> Suspected discontinuity encountered at r=1.01249992e+01 (|T^5| = 1.03619189e+01) ----------------------------------------------------------------------------------------------------- DIMER As--Nb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.83000183e+00 -4.56731338e+00 34 68 none Cutoff separation: 1.00849800e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.65490596e-03 ** NO ** 2nd-Deriv -1.84201104e-03 ** NO ** 3rd-Deriv 1.45997865e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.41500,10.08498] at 867 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsNb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsNb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsNb.dat") ==> Suspected discontinuity encountered at r=1.43500092e+00 (|T^5| = 3.16925616e+00) ==> Suspected discontinuity encountered at r=1.44500092e+00 (|T^5| = 2.77854815e+00) ==> Suspected discontinuity encountered at r=1.45500092e+00 (|T^5| = 2.43813641e+00) ==> Suspected discontinuity encountered at r=1.46500092e+00 (|T^5| = 2.14142832e+00) ==> Suspected discontinuity encountered at r=1.47500092e+00 (|T^5| = 1.88239877e+00) ==> Suspected discontinuity encountered at r=1.48500092e+00 (|T^5| = 1.65621805e+00) ==> Suspected discontinuity encountered at r=1.49500092e+00 (|T^5| = 1.45837263e+00) ==> Suspected discontinuity encountered at r=1.50500092e+00 (|T^5| = 1.28534460e+00) ==> Suspected discontinuity encountered at r=1.51500092e+00 (|T^5| = 1.13366756e+00) ==> Suspected discontinuity encountered at r=1.52500092e+00 (|T^5| = 1.00085860e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsNb.dat") ==> Suspected discontinuity encountered at r=1.43500092e+00 (|T^5| = 4.18986050e+01) ==> Suspected discontinuity encountered at r=1.44500092e+00 (|T^5| = 3.63979957e+01) ==> Suspected discontinuity encountered at r=1.45500092e+00 (|T^5| = 3.17584477e+01) ==> Suspected discontinuity encountered at r=1.46500092e+00 (|T^5| = 2.77237955e+01) ==> Suspected discontinuity encountered at r=1.47500092e+00 (|T^5| = 2.41400418e+01) ==> Suspected discontinuity encountered at r=1.48500092e+00 (|T^5| = 2.11769260e+01) ==> Suspected discontinuity encountered at r=1.49500092e+00 (|T^5| = 1.84581563e+01) ==> Suspected discontinuity encountered at r=1.50500092e+00 (|T^5| = 1.62034136e+01) ==> Suspected discontinuity encountered at r=1.51500092e+00 (|T^5| = 1.41600990e+01) ==> Suspected discontinuity encountered at r=1.52500092e+00 (|T^5| = 1.24704876e+01) ==> Suspected discontinuity encountered at r=1.53500092e+00 (|T^5| = 1.08783029e+01) ==> Suspected discontinuity encountered at r=1.54500092e+00 (|T^5| = 9.62849707e+00) ==> Suspected discontinuity encountered at r=1.55500092e+00 (|T^5| = 8.40164975e+00) ==> Suspected discontinuity encountered at r=1.56500092e+00 (|T^5| = 7.44808382e+00) ==> Suspected discontinuity encountered at r=1.57500092e+00 (|T^5| = 6.51267466e+00) ==> Suspected discontinuity encountered at r=1.58500092e+00 (|T^5| = 5.77214434e+00) ==> Suspected discontinuity encountered at r=1.59500092e+00 (|T^5| = 5.07244478e+00) ==> Suspected discontinuity encountered at r=1.60500092e+00 (|T^5| = 4.50004617e+00) ==> Suspected discontinuity encountered at r=1.61500092e+00 (|T^5| = 3.94707646e+00) ==> Suspected discontinuity encountered at r=1.62500092e+00 (|T^5| = 3.50481681e+00) ==> Suspected discontinuity encountered at r=1.63500092e+00 (|T^5| = 3.11107621e+00) ==> Suspected discontinuity encountered at r=1.64500092e+00 (|T^5| = 2.73307765e+00) ==> Suspected discontinuity encountered at r=1.65500092e+00 (|T^5| = 2.43353601e+00) ==> Suspected discontinuity encountered at r=1.66500092e+00 (|T^5| = 2.16279078e+00) ==> Suspected discontinuity encountered at r=1.67500092e+00 (|T^5| = 1.90329003e+00) ==> Suspected discontinuity encountered at r=1.68500092e+00 (|T^5| = 1.71122954e+00) ==> Suspected discontinuity encountered at r=1.69500092e+00 (|T^5| = 1.49016042e+00) ==> Suspected discontinuity encountered at r=1.70500092e+00 (|T^5| = 1.37298884e+00) ==> Suspected discontinuity encountered at r=1.71500092e+00 (|T^5| = 1.17755724e+00) ==> Suspected discontinuity encountered at r=1.72500092e+00 (|T^5| = 1.05717986e+00) ----------------------------------------------------------------------------------------------------- DIMER As--Nd ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.19999900e+00 -1.79978321e+00 34 69 none Cutoff separation: 1.14035300e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 9.25203761e-04 ** NO ** 2nd-Deriv -5.67697287e-04 ** NO ** 3rd-Deriv 3.97916211e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.60000,11.40353] at 981 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsNd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsNd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsNd.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsNd.dat") ==> Suspected discontinuity encountered at r=1.61999950e+00 (|T^5| = 6.41906898e+00) ==> Suspected discontinuity encountered at r=1.62999950e+00 (|T^5| = 5.67851321e+00) ==> Suspected discontinuity encountered at r=1.63999950e+00 (|T^5| = 5.01997980e+00) ==> Suspected discontinuity encountered at r=1.64999950e+00 (|T^5| = 4.46107040e+00) ==> Suspected discontinuity encountered at r=1.65999950e+00 (|T^5| = 3.92666918e+00) ==> Suspected discontinuity encountered at r=1.66999950e+00 (|T^5| = 3.51822969e+00) ==> Suspected discontinuity encountered at r=1.67999950e+00 (|T^5| = 3.09626861e+00) ==> Suspected discontinuity encountered at r=1.68999950e+00 (|T^5| = 2.75348142e+00) ==> Suspected discontinuity encountered at r=1.69999950e+00 (|T^5| = 2.45554558e+00) ==> Suspected discontinuity encountered at r=1.70999950e+00 (|T^5| = 2.22588922e+00) ==> Suspected discontinuity encountered at r=1.71999950e+00 (|T^5| = 1.87572147e+00) ==> Suspected discontinuity encountered at r=1.72999950e+00 (|T^5| = 1.75740588e+00) ==> Suspected discontinuity encountered at r=1.73999950e+00 (|T^5| = 1.55791986e+00) ==> Suspected discontinuity encountered at r=1.74999950e+00 (|T^5| = 1.34476435e+00) ==> Suspected discontinuity encountered at r=1.75999950e+00 (|T^5| = 1.26119583e+00) ==> Suspected discontinuity encountered at r=1.76999950e+00 (|T^5| = 1.06745424e+00) ==> Suspected discontinuity encountered at r=1.13699995e+01 (|T^5| = 5.78033760e+00) ----------------------------------------------------------------------------------------------------- DIMER As--Ne ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.76999918e+00 -1.20058172e-01 30 60 none Cutoff separation: 6.30756500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.11581225e-04 ** NO ** 2nd-Deriv -1.23781431e-04 ** NO ** 3rd-Deriv 1.56803049e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [0.88500,6.30757] at 543 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsNe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsNe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsNe.dat") ==> Suspected discontinuity encountered at r=9.04999591e-01 (|T^5| = 1.83872889e+00) ==> Suspected discontinuity encountered at r=9.14999591e-01 (|T^5| = 1.49354292e+00) ==> Suspected discontinuity encountered at r=9.24999591e-01 (|T^5| = 1.21589210e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsNe.dat") ==> Suspected discontinuity encountered at r=9.04999591e-01 (|T^5| = 3.84452004e+01) ==> Suspected discontinuity encountered at r=9.14999591e-01 (|T^5| = 3.08850350e+01) ==> Suspected discontinuity encountered at r=9.24999591e-01 (|T^5| = 2.48749976e+01) ==> Suspected discontinuity encountered at r=9.34999591e-01 (|T^5| = 2.00782435e+01) ==> Suspected discontinuity encountered at r=9.44999591e-01 (|T^5| = 1.62447814e+01) ==> Suspected discontinuity encountered at r=9.54999591e-01 (|T^5| = 1.31720438e+01) ==> Suspected discontinuity encountered at r=9.64999591e-01 (|T^5| = 1.07029346e+01) ==> Suspected discontinuity encountered at r=9.74999591e-01 (|T^5| = 8.71698720e+00) ==> Suspected discontinuity encountered at r=9.84999591e-01 (|T^5| = 7.11210648e+00) ==> Suspected discontinuity encountered at r=9.94999591e-01 (|T^5| = 5.81661759e+00) ==> Suspected discontinuity encountered at r=1.00499959e+00 (|T^5| = 4.76552839e+00) ==> Suspected discontinuity encountered at r=1.01499959e+00 (|T^5| = 3.91194087e+00) ==> Suspected discontinuity encountered at r=1.02499959e+00 (|T^5| = 3.21819170e+00) ==> Suspected discontinuity encountered at r=1.03499959e+00 (|T^5| = 2.65178352e+00) ==> Suspected discontinuity encountered at r=1.04499959e+00 (|T^5| = 2.18961094e+00) ==> Suspected discontinuity encountered at r=1.05499959e+00 (|T^5| = 1.81060324e+00) ==> Suspected discontinuity encountered at r=1.06499959e+00 (|T^5| = 1.50085037e+00) ==> Suspected discontinuity encountered at r=1.07499959e+00 (|T^5| = 1.24517367e+00) ==> Suspected discontinuity encountered at r=1.08499959e+00 (|T^5| = 1.03584206e+00) ==> Suspected discontinuity encountered at r=6.27499959e+00 (|T^5| = 1.75119627e+00) ----------------------------------------------------------------------------------------------------- DIMER As--Nh ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.54999806e+00 -1.43271495e+00 32 64 none Cutoff separation: 9.08717000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 9.24254300e-04 ** NO ** 2nd-Deriv -7.11729895e-04 ** NO ** 3rd-Deriv 6.25840407e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.27500,9.08717] at 782 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsNh.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsNh.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsNh.dat") ==> Suspected discontinuity encountered at r=1.29499903e+00 (|T^5| = 1.98993818e+00) ==> Suspected discontinuity encountered at r=1.30499903e+00 (|T^5| = 1.72014961e+00) ==> Suspected discontinuity encountered at r=1.31499903e+00 (|T^5| = 1.48855027e+00) ==> Suspected discontinuity encountered at r=1.32499903e+00 (|T^5| = 1.28954798e+00) ==> Suspected discontinuity encountered at r=1.33499903e+00 (|T^5| = 1.11835819e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsNh.dat") ==> Suspected discontinuity encountered at r=1.29499903e+00 (|T^5| = 2.91142157e+01) ==> Suspected discontinuity encountered at r=1.30499903e+00 (|T^5| = 2.49605128e+01) ==> Suspected discontinuity encountered at r=1.31499903e+00 (|T^5| = 2.14491041e+01) ==> Suspected discontinuity encountered at r=1.32499903e+00 (|T^5| = 1.84349573e+01) ==> Suspected discontinuity encountered at r=1.33499903e+00 (|T^5| = 1.58677469e+01) ==> Suspected discontinuity encountered at r=1.34499903e+00 (|T^5| = 1.36829182e+01) ==> Suspected discontinuity encountered at r=1.35499903e+00 (|T^5| = 1.17915770e+01) ==> Suspected discontinuity encountered at r=1.36499903e+00 (|T^5| = 1.01870757e+01) ==> Suspected discontinuity encountered at r=1.37499903e+00 (|T^5| = 8.81975742e+00) ==> Suspected discontinuity encountered at r=1.38499903e+00 (|T^5| = 7.61146239e+00) ==> Suspected discontinuity encountered at r=1.39499903e+00 (|T^5| = 6.61253691e+00) ==> Suspected discontinuity encountered at r=1.40499903e+00 (|T^5| = 5.72300540e+00) ==> Suspected discontinuity encountered at r=1.41499903e+00 (|T^5| = 4.97584497e+00) ==> Suspected discontinuity encountered at r=1.42499903e+00 (|T^5| = 4.31662692e+00) ==> Suspected discontinuity encountered at r=1.43499903e+00 (|T^5| = 3.76458933e+00) ==> Suspected discontinuity encountered at r=1.44499903e+00 (|T^5| = 3.26318949e+00) ==> Suspected discontinuity encountered at r=1.45499903e+00 (|T^5| = 2.85860398e+00) ==> Suspected discontinuity encountered at r=1.46499903e+00 (|T^5| = 2.48552278e+00) ==> Suspected discontinuity encountered at r=1.47499903e+00 (|T^5| = 2.17063751e+00) ==> Suspected discontinuity encountered at r=1.48499903e+00 (|T^5| = 1.89757642e+00) ==> Suspected discontinuity encountered at r=1.49499903e+00 (|T^5| = 1.66228894e+00) ==> Suspected discontinuity encountered at r=1.50499903e+00 (|T^5| = 1.45078047e+00) ==> Suspected discontinuity encountered at r=1.51499903e+00 (|T^5| = 1.27603772e+00) ==> Suspected discontinuity encountered at r=1.52499903e+00 (|T^5| = 1.11475788e+00) ==> Suspected discontinuity encountered at r=9.05499903e+00 (|T^5| = 1.95253960e+01) ----------------------------------------------------------------------------------------------------- DIMER As--Ni ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.43000125e+00 -2.86419297e+00 33 66 none Cutoff separation: 8.65954000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.93896809e-03 ** NO ** 2nd-Deriv -1.56688634e-03 ** NO ** 3rd-Deriv 1.44579220e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.21500,8.65954] at 745 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsNi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsNi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsNi.dat") ==> Suspected discontinuity encountered at r=1.23500062e+00 (|T^5| = 5.47759373e+00) ==> Suspected discontinuity encountered at r=1.24500062e+00 (|T^5| = 4.70167925e+00) ==> Suspected discontinuity encountered at r=1.25500062e+00 (|T^5| = 4.04062393e+00) ==> Suspected discontinuity encountered at r=1.26500062e+00 (|T^5| = 3.47671691e+00) ==> Suspected discontinuity encountered at r=1.27500062e+00 (|T^5| = 2.99492907e+00) ==> Suspected discontinuity encountered at r=1.28500062e+00 (|T^5| = 2.58301134e+00) ==> Suspected discontinuity encountered at r=1.29500062e+00 (|T^5| = 2.23020152e+00) ==> Suspected discontinuity encountered at r=1.30500062e+00 (|T^5| = 1.92782318e+00) ==> Suspected discontinuity encountered at r=1.31500062e+00 (|T^5| = 1.66822156e+00) ==> Suspected discontinuity encountered at r=1.32500062e+00 (|T^5| = 1.44518754e+00) ==> Suspected discontinuity encountered at r=1.33500062e+00 (|T^5| = 1.25332432e+00) ==> Suspected discontinuity encountered at r=1.34500062e+00 (|T^5| = 1.08806050e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsNi.dat") ==> Suspected discontinuity encountered at r=1.23500062e+00 (|T^5| = 8.39747993e+01) ==> Suspected discontinuity encountered at r=1.24500062e+00 (|T^5| = 7.15051120e+01) ==> Suspected discontinuity encountered at r=1.25500062e+00 (|T^5| = 6.10244956e+01) ==> Suspected discontinuity encountered at r=1.26500062e+00 (|T^5| = 5.20205915e+01) ==> Suspected discontinuity encountered at r=1.27500062e+00 (|T^5| = 4.45244767e+01) ==> Suspected discontinuity encountered at r=1.28500062e+00 (|T^5| = 3.80546104e+01) ==> Suspected discontinuity encountered at r=1.29500062e+00 (|T^5| = 3.26373188e+01) ==> Suspected discontinuity encountered at r=1.30500062e+00 (|T^5| = 2.79799841e+01) ==> Suspected discontinuity encountered at r=1.31500062e+00 (|T^5| = 2.40385004e+01) ==> Suspected discontinuity encountered at r=1.32500062e+00 (|T^5| = 2.06637924e+01) ==> Suspected discontinuity encountered at r=1.33500062e+00 (|T^5| = 1.77850743e+01) ==> Suspected discontinuity encountered at r=1.34500062e+00 (|T^5| = 1.53228148e+01) ==> Suspected discontinuity encountered at r=1.35500062e+00 (|T^5| = 1.32418891e+01) ==> Suspected discontinuity encountered at r=1.36500062e+00 (|T^5| = 1.13936545e+01) ==> Suspected discontinuity encountered at r=1.37500062e+00 (|T^5| = 9.89259138e+00) ==> Suspected discontinuity encountered at r=1.38500062e+00 (|T^5| = 8.53351533e+00) ==> Suspected discontinuity encountered at r=1.39500062e+00 (|T^5| = 7.40786136e+00) ==> Suspected discontinuity encountered at r=1.40500062e+00 (|T^5| = 6.41376188e+00) ==> Suspected discontinuity encountered at r=1.41500062e+00 (|T^5| = 5.57653576e+00) ==> Suspected discontinuity encountered at r=1.42500062e+00 (|T^5| = 4.83910481e+00) ==> Suspected discontinuity encountered at r=1.43500062e+00 (|T^5| = 4.21357509e+00) ==> Suspected discontinuity encountered at r=1.44500062e+00 (|T^5| = 3.66578642e+00) ==> Suspected discontinuity encountered at r=1.45500062e+00 (|T^5| = 3.19560177e+00) ==> Suspected discontinuity encountered at r=1.46500062e+00 (|T^5| = 2.78893286e+00) ==> Suspected discontinuity encountered at r=1.47500062e+00 (|T^5| = 2.42877304e+00) ==> Suspected discontinuity encountered at r=1.48500062e+00 (|T^5| = 2.13342538e+00) ==> Suspected discontinuity encountered at r=1.49500062e+00 (|T^5| = 1.85514740e+00) ==> Suspected discontinuity encountered at r=1.50500062e+00 (|T^5| = 1.63061520e+00) ==> Suspected discontinuity encountered at r=1.51500062e+00 (|T^5| = 1.42570388e+00) ==> Suspected discontinuity encountered at r=1.52500062e+00 (|T^5| = 1.25326948e+00) ==> Suspected discontinuity encountered at r=1.53500062e+00 (|T^5| = 1.09584188e+00) ----------------------------------------------------------------------------------------------------- DIMER As--No ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.94999863e+00 -6.81045743e-01 34 68 none Cutoff separation: 1.05126300e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.79769922e-04 ** NO ** 2nd-Deriv -2.52819306e-04 ** NO ** 3rd-Deriv 1.92109790e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.47500,10.51263] at 904 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsNo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsNo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsNo.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsNo.dat") ==> Suspected discontinuity encountered at r=1.49499931e+00 (|T^5| = 4.53423063e+00) ==> Suspected discontinuity encountered at r=1.50499931e+00 (|T^5| = 3.97822284e+00) ==> Suspected discontinuity encountered at r=1.51499931e+00 (|T^5| = 3.47555433e+00) ==> Suspected discontinuity encountered at r=1.52499931e+00 (|T^5| = 3.05981745e+00) ==> Suspected discontinuity encountered at r=1.53499931e+00 (|T^5| = 2.67690384e+00) ==> Suspected discontinuity encountered at r=1.54499931e+00 (|T^5| = 2.35174611e+00) ==> Suspected discontinuity encountered at r=1.55499931e+00 (|T^5| = 2.07557698e+00) ==> Suspected discontinuity encountered at r=1.56499931e+00 (|T^5| = 1.81957516e+00) ==> Suspected discontinuity encountered at r=1.57499931e+00 (|T^5| = 1.60218540e+00) ==> Suspected discontinuity encountered at r=1.58499931e+00 (|T^5| = 1.41675329e+00) ==> Suspected discontinuity encountered at r=1.59499931e+00 (|T^5| = 1.24621667e+00) ==> Suspected discontinuity encountered at r=1.60499931e+00 (|T^5| = 1.10147886e+00) ----------------------------------------------------------------------------------------------------- DIMER As--Np ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.09000332e+00 -3.39548207e+00 34 68 none Cutoff separation: 1.10115300e+01 -3.75535497e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -3.75535497e-12 yes 1st-Deriv 1.80765194e-03 ** NO ** 2nd-Deriv -1.14863830e-03 ** NO ** 3rd-Deriv 8.33930512e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.54500,11.01153] at 947 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsNp.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsNp.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsNp.dat") ==> Suspected discontinuity encountered at r=1.56500166e+00 (|T^5| = 1.30853975e+00) ==> Suspected discontinuity encountered at r=1.57500166e+00 (|T^5| = 1.15977309e+00) ==> Suspected discontinuity encountered at r=1.58500166e+00 (|T^5| = 1.02869035e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsNp.dat") ==> Suspected discontinuity encountered at r=1.56500166e+00 (|T^5| = 1.58394224e+01) ==> Suspected discontinuity encountered at r=1.57500166e+00 (|T^5| = 1.39827640e+01) ==> Suspected discontinuity encountered at r=1.58500166e+00 (|T^5| = 1.22800242e+01) ==> Suspected discontinuity encountered at r=1.59500166e+00 (|T^5| = 1.08605023e+01) ==> Suspected discontinuity encountered at r=1.60500166e+00 (|T^5| = 9.56365080e+00) ==> Suspected discontinuity encountered at r=1.61500166e+00 (|T^5| = 8.47273178e+00) ==> Suspected discontinuity encountered at r=1.62500166e+00 (|T^5| = 7.48378211e+00) ==> Suspected discontinuity encountered at r=1.63500166e+00 (|T^5| = 6.61177594e+00) ==> Suspected discontinuity encountered at r=1.64500166e+00 (|T^5| = 5.86734365e+00) ==> Suspected discontinuity encountered at r=1.65500166e+00 (|T^5| = 5.19003821e+00) ==> Suspected discontinuity encountered at r=1.66500166e+00 (|T^5| = 4.60312112e+00) ==> Suspected discontinuity encountered at r=1.67500166e+00 (|T^5| = 4.09829578e+00) ==> Suspected discontinuity encountered at r=1.68500166e+00 (|T^5| = 3.61790921e+00) ==> Suspected discontinuity encountered at r=1.69500166e+00 (|T^5| = 3.20632026e+00) ==> Suspected discontinuity encountered at r=1.70500166e+00 (|T^5| = 2.93178994e+00) ==> Suspected discontinuity encountered at r=1.71500166e+00 (|T^5| = 2.49694961e+00) ==> Suspected discontinuity encountered at r=1.72500166e+00 (|T^5| = 2.28716484e+00) ==> Suspected discontinuity encountered at r=1.73500166e+00 (|T^5| = 2.01287499e+00) ==> Suspected discontinuity encountered at r=1.74500166e+00 (|T^5| = 1.82724374e+00) ==> Suspected discontinuity encountered at r=1.75500166e+00 (|T^5| = 1.59457368e+00) ==> Suspected discontinuity encountered at r=1.76500166e+00 (|T^5| = 1.44951590e+00) ==> Suspected discontinuity encountered at r=1.77500166e+00 (|T^5| = 1.27558759e+00) ==> Suspected discontinuity encountered at r=1.78500166e+00 (|T^5| = 1.15563936e+00) ==> Suspected discontinuity encountered at r=1.79500166e+00 (|T^5| = 1.02453014e+00) ----------------------------------------------------------------------------------------------------- DIMER As--O ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.85000266e+00 -4.50118744e+00 30 60 none Cutoff separation: 6.59265499e+00 -2.31958758e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -2.31958758e-11 yes 1st-Deriv 4.00250730e-03 ** NO ** 2nd-Deriv -4.24803349e-03 ** NO ** 3rd-Deriv 5.15135893e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [0.92500,6.59265] at 567 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsO.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsO.dat") ==> Suspected discontinuity encountered at r=9.45001332e-01 (|T^5| = 2.72527751e+00) ==> Suspected discontinuity encountered at r=9.55001332e-01 (|T^5| = 2.25654163e+00) ==> Suspected discontinuity encountered at r=9.65001332e-01 (|T^5| = 1.87207992e+00) ==> Suspected discontinuity encountered at r=9.75001332e-01 (|T^5| = 1.55609556e+00) ==> Suspected discontinuity encountered at r=9.85001332e-01 (|T^5| = 1.29587148e+00) ==> Suspected discontinuity encountered at r=9.95001332e-01 (|T^5| = 1.08114727e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsO.dat") ==> Suspected discontinuity encountered at r=9.45001332e-01 (|T^5| = 5.17041826e+01) ==> Suspected discontinuity encountered at r=9.55001332e-01 (|T^5| = 4.23658300e+01) ==> Suspected discontinuity encountered at r=9.65001332e-01 (|T^5| = 3.47858459e+01) ==> Suspected discontinuity encountered at r=9.75001332e-01 (|T^5| = 2.86198259e+01) ==> Suspected discontinuity encountered at r=9.85001332e-01 (|T^5| = 2.35934792e+01) ==> Suspected discontinuity encountered at r=9.95001332e-01 (|T^5| = 1.94876144e+01) ==> Suspected discontinuity encountered at r=1.00500133e+00 (|T^5| = 1.61269257e+01) ==> Suspected discontinuity encountered at r=1.01500133e+00 (|T^5| = 1.33706888e+01) ==> Suspected discontinuity encountered at r=1.02500133e+00 (|T^5| = 1.11057842e+01) ==> Suspected discontinuity encountered at r=1.03500133e+00 (|T^5| = 9.24106462e+00) ==> Suspected discontinuity encountered at r=1.04500133e+00 (|T^5| = 7.70297887e+00) ==> Suspected discontinuity encountered at r=1.05500133e+00 (|T^5| = 6.43193744e+00) ==> Suspected discontinuity encountered at r=1.06500133e+00 (|T^5| = 5.37974650e+00) ==> Suspected discontinuity encountered at r=1.07500133e+00 (|T^5| = 4.50711271e+00) ==> Suspected discontinuity encountered at r=1.08500133e+00 (|T^5| = 3.78220837e+00) ==> Suspected discontinuity encountered at r=1.09500133e+00 (|T^5| = 3.17893811e+00) ==> Suspected discontinuity encountered at r=1.10500133e+00 (|T^5| = 2.67611858e+00) ==> Suspected discontinuity encountered at r=1.11500133e+00 (|T^5| = 2.25626786e+00) ==> Suspected discontinuity encountered at r=1.12500133e+00 (|T^5| = 1.90518805e+00) ==> Suspected discontinuity encountered at r=1.13500133e+00 (|T^5| = 1.61112321e+00) ==> Suspected discontinuity encountered at r=1.14500133e+00 (|T^5| = 1.36442028e+00) ==> Suspected discontinuity encountered at r=1.15500133e+00 (|T^5| = 1.15717789e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsO.dat") ==> Suspected discontinuity encountered at r=9.45001332e-01 (|T^5| = 1.03535736e+03) ==> Suspected discontinuity encountered at r=9.55001332e-01 (|T^5| = 8.39549208e+02) ==> Suspected discontinuity encountered at r=9.65001332e-01 (|T^5| = 6.82251218e+02) ==> Suspected discontinuity encountered at r=9.75001332e-01 (|T^5| = 5.55552622e+02) ==> Suspected discontinuity encountered at r=9.85001332e-01 (|T^5| = 4.53375606e+02) ==> Suspected discontinuity encountered at r=9.95001332e-01 (|T^5| = 3.70734568e+02) ==> Suspected discontinuity encountered at r=1.00500133e+00 (|T^5| = 3.03772775e+02) ==> Suspected discontinuity encountered at r=1.01500133e+00 (|T^5| = 2.49379462e+02) ==> Suspected discontinuity encountered at r=1.02500133e+00 (|T^5| = 2.05122507e+02) ==> Suspected discontinuity encountered at r=1.03500133e+00 (|T^5| = 1.69052022e+02) ==> Suspected discontinuity encountered at r=1.04500133e+00 (|T^5| = 1.39571493e+02) ==> Suspected discontinuity encountered at r=1.05500133e+00 (|T^5| = 1.15438823e+02) ==> Suspected discontinuity encountered at r=1.06500133e+00 (|T^5| = 9.56616430e+01) ==> Suspected discontinuity encountered at r=1.07500133e+00 (|T^5| = 7.94037960e+01) ==> Suspected discontinuity encountered at r=1.08500133e+00 (|T^5| = 6.60125704e+01) ==> Suspected discontinuity encountered at r=1.09500133e+00 (|T^5| = 5.49906463e+01) ==> Suspected discontinuity encountered at r=1.10500133e+00 (|T^5| = 4.58750468e+01) ==> Suspected discontinuity encountered at r=1.11500133e+00 (|T^5| = 3.83293397e+01) ==> Suspected discontinuity encountered at r=1.12500133e+00 (|T^5| = 3.20851563e+01) ==> Suspected discontinuity encountered at r=1.13500133e+00 (|T^5| = 2.68913225e+01) ==> Suspected discontinuity encountered at r=1.14500133e+00 (|T^5| = 2.25778979e+01) ==> Suspected discontinuity encountered at r=1.15500133e+00 (|T^5| = 1.89853284e+01) ==> Suspected discontinuity encountered at r=1.16500133e+00 (|T^5| = 1.59853392e+01) ==> Suspected discontinuity encountered at r=1.17500133e+00 (|T^5| = 1.34806564e+01) ==> Suspected discontinuity encountered at r=1.18500133e+00 (|T^5| = 1.13852631e+01) ==> Suspected discontinuity encountered at r=1.19500133e+00 (|T^5| = 9.62671436e+00) ==> Suspected discontinuity encountered at r=1.20500133e+00 (|T^5| = 8.15484890e+00) ==> Suspected discontinuity encountered at r=1.21500133e+00 (|T^5| = 6.91438978e+00) ==> Suspected discontinuity encountered at r=1.22500133e+00 (|T^5| = 5.87173597e+00) ==> Suspected discontinuity encountered at r=1.23500133e+00 (|T^5| = 4.99084281e+00) ==> Suspected discontinuity encountered at r=1.24500133e+00 (|T^5| = 4.25308515e+00) ==> Suspected discontinuity encountered at r=1.25500133e+00 (|T^5| = 3.62128036e+00) ==> Suspected discontinuity encountered at r=1.26500133e+00 (|T^5| = 3.09445467e+00) ==> Suspected discontinuity encountered at r=1.27500133e+00 (|T^5| = 2.64198703e+00) ==> Suspected discontinuity encountered at r=1.28500133e+00 (|T^5| = 2.26239571e+00) ==> Suspected discontinuity encountered at r=1.29500133e+00 (|T^5| = 1.93649538e+00) ==> Suspected discontinuity encountered at r=1.30500133e+00 (|T^5| = 1.66266942e+00) ==> Suspected discontinuity encountered at r=1.31500133e+00 (|T^5| = 1.42611877e+00) ==> Suspected discontinuity encountered at r=1.32500133e+00 (|T^5| = 1.22683995e+00) ==> Suspected discontinuity encountered at r=1.33500133e+00 (|T^5| = 1.05530876e+00) ----------------------------------------------------------------------------------------------------- DIMER As--Og ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.75999948e+00 -2.76535265e-01 32 64 none Cutoff separation: 9.83553000e+00 -6.58012111e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -6.58012111e-13 yes 1st-Deriv 1.64821366e-04 ** NO ** 2nd-Deriv -1.17255140e-04 ** NO ** 3rd-Deriv 9.53077856e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.38000,9.83553] at 846 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsOg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsOg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsOg.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsOg.dat") ==> Suspected discontinuity encountered at r=1.39999974e+00 (|T^5| = 3.07089366e+00) ==> Suspected discontinuity encountered at r=1.40999974e+00 (|T^5| = 2.66249407e+00) ==> Suspected discontinuity encountered at r=1.41999974e+00 (|T^5| = 2.31114607e+00) ==> Suspected discontinuity encountered at r=1.42999974e+00 (|T^5| = 2.01404807e+00) ==> Suspected discontinuity encountered at r=1.43999974e+00 (|T^5| = 1.74790680e+00) ==> Suspected discontinuity encountered at r=1.44999974e+00 (|T^5| = 1.52516078e+00) ==> Suspected discontinuity encountered at r=1.45999974e+00 (|T^5| = 1.32983237e+00) ==> Suspected discontinuity encountered at r=1.46999974e+00 (|T^5| = 1.15796204e+00) ==> Suspected discontinuity encountered at r=1.47999974e+00 (|T^5| = 1.01531341e+00) ----------------------------------------------------------------------------------------------------- DIMER As--Os ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.63000154e+00 -4.10441834e+00 32 64 none Cutoff separation: 9.37228000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.56722593e-03 ** NO ** 2nd-Deriv -1.91666336e-03 ** NO ** 3rd-Deriv 1.63448330e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.31500,9.37228] at 806 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsOs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsOs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsOs.dat") ==> Suspected discontinuity encountered at r=1.33500077e+00 (|T^5| = 4.64232229e+00) ==> Suspected discontinuity encountered at r=1.34500077e+00 (|T^5| = 4.03022750e+00) ==> Suspected discontinuity encountered at r=1.35500077e+00 (|T^5| = 3.50264963e+00) ==> Suspected discontinuity encountered at r=1.36500077e+00 (|T^5| = 3.04714437e+00) ==> Suspected discontinuity encountered at r=1.37500077e+00 (|T^5| = 2.65362117e+00) ==> Suspected discontinuity encountered at r=1.38500077e+00 (|T^5| = 2.31318427e+00) ==> Suspected discontinuity encountered at r=1.39500077e+00 (|T^5| = 2.01844947e+00) ==> Suspected discontinuity encountered at r=1.40500077e+00 (|T^5| = 1.76293391e+00) ==> Suspected discontinuity encountered at r=1.41500077e+00 (|T^5| = 1.54127398e+00) ==> Suspected discontinuity encountered at r=1.42500077e+00 (|T^5| = 1.34871364e+00) ==> Suspected discontinuity encountered at r=1.43500077e+00 (|T^5| = 1.18133964e+00) ==> Suspected discontinuity encountered at r=1.44500077e+00 (|T^5| = 1.03567360e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsOs.dat") ==> Suspected discontinuity encountered at r=1.33500077e+00 (|T^5| = 6.58138544e+01) ==> Suspected discontinuity encountered at r=1.34500077e+00 (|T^5| = 5.67724849e+01) ==> Suspected discontinuity encountered at r=1.35500077e+00 (|T^5| = 4.90298172e+01) ==> Suspected discontinuity encountered at r=1.36500077e+00 (|T^5| = 4.22007059e+01) ==> Suspected discontinuity encountered at r=1.37500077e+00 (|T^5| = 3.66431237e+01) ==> Suspected discontinuity encountered at r=1.38500077e+00 (|T^5| = 3.16093124e+01) ==> Suspected discontinuity encountered at r=1.39500077e+00 (|T^5| = 2.74016088e+01) ==> Suspected discontinuity encountered at r=1.40500077e+00 (|T^5| = 2.38154635e+01) ==> Suspected discontinuity encountered at r=1.41500077e+00 (|T^5| = 2.05994712e+01) ==> Suspected discontinuity encountered at r=1.42500077e+00 (|T^5| = 1.79616646e+01) ==> Suspected discontinuity encountered at r=1.43500077e+00 (|T^5| = 1.55965888e+01) ==> Suspected discontinuity encountered at r=1.44500077e+00 (|T^5| = 1.35619710e+01) ==> Suspected discontinuity encountered at r=1.45500077e+00 (|T^5| = 1.18657584e+01) ==> Suspected discontinuity encountered at r=1.46500077e+00 (|T^5| = 1.03016947e+01) ==> Suspected discontinuity encountered at r=1.47500077e+00 (|T^5| = 9.03624860e+00) ==> Suspected discontinuity encountered at r=1.48500077e+00 (|T^5| = 7.85769829e+00) ==> Suspected discontinuity encountered at r=1.49500077e+00 (|T^5| = 6.90528884e+00) ==> Suspected discontinuity encountered at r=1.50500077e+00 (|T^5| = 6.02882327e+00) ==> Suspected discontinuity encountered at r=1.51500077e+00 (|T^5| = 5.28821200e+00) ==> Suspected discontinuity encountered at r=1.52500077e+00 (|T^5| = 4.63209101e+00) ==> Suspected discontinuity encountered at r=1.53500077e+00 (|T^5| = 4.07389400e+00) ==> Suspected discontinuity encountered at r=1.54500077e+00 (|T^5| = 3.57369689e+00) ==> Suspected discontinuity encountered at r=1.55500077e+00 (|T^5| = 3.13945744e+00) ==> Suspected discontinuity encountered at r=1.56500077e+00 (|T^5| = 2.77509381e+00) ==> Suspected discontinuity encountered at r=1.57500077e+00 (|T^5| = 2.42328148e+00) ==> Suspected discontinuity encountered at r=1.58500077e+00 (|T^5| = 2.15764328e+00) ==> Suspected discontinuity encountered at r=1.59500077e+00 (|T^5| = 1.88655341e+00) ==> Suspected discontinuity encountered at r=1.60500077e+00 (|T^5| = 1.67668310e+00) ==> Suspected discontinuity encountered at r=1.61500077e+00 (|T^5| = 1.47298030e+00) ==> Suspected discontinuity encountered at r=1.62500077e+00 (|T^5| = 1.30482373e+00) ==> Suspected discontinuity encountered at r=1.63500077e+00 (|T^5| = 1.15978234e+00) ==> Suspected discontinuity encountered at r=1.64500077e+00 (|T^5| = 1.01875510e+00) ----------------------------------------------------------------------------------------------------- DIMER As--P ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.25999876e+00 -4.45885622e+00 31 62 none Cutoff separation: 8.05372501e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.24554890e-03 ** NO ** 2nd-Deriv -2.81981281e-03 ** NO ** 3rd-Deriv 2.79709677e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.13000,8.05373] at 693 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsP.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsP.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsP.dat") ==> Suspected discontinuity encountered at r=1.14999938e+00 (|T^5| = 1.37763339e+01) ==> Suspected discontinuity encountered at r=1.15999938e+00 (|T^5| = 1.16931114e+01) ==> Suspected discontinuity encountered at r=1.16999938e+00 (|T^5| = 9.93897205e+00) ==> Suspected discontinuity encountered at r=1.17999938e+00 (|T^5| = 8.45950763e+00) ==> Suspected discontinuity encountered at r=1.18999938e+00 (|T^5| = 7.21013354e+00) ==> Suspected discontinuity encountered at r=1.19999938e+00 (|T^5| = 6.15333405e+00) ==> Suspected discontinuity encountered at r=1.20999938e+00 (|T^5| = 5.25843097e+00) ==> Suspected discontinuity encountered at r=1.21999938e+00 (|T^5| = 4.49934790e+00) ==> Suspected discontinuity encountered at r=1.22999938e+00 (|T^5| = 3.85482508e+00) ==> Suspected discontinuity encountered at r=1.23999938e+00 (|T^5| = 3.30665140e+00) ==> Suspected discontinuity encountered at r=1.24999938e+00 (|T^5| = 2.83998073e+00) ==> Suspected discontinuity encountered at r=1.25999938e+00 (|T^5| = 2.44206876e+00) ==> Suspected discontinuity encountered at r=1.26999938e+00 (|T^5| = 2.10240948e+00) ==> Suspected discontinuity encountered at r=1.27999938e+00 (|T^5| = 1.81212818e+00) ==> Suspected discontinuity encountered at r=1.28999938e+00 (|T^5| = 1.56369485e+00) ==> Suspected discontinuity encountered at r=1.29999938e+00 (|T^5| = 1.35086566e+00) ==> Suspected discontinuity encountered at r=1.30999938e+00 (|T^5| = 1.16830370e+00) ==> Suspected discontinuity encountered at r=1.31999938e+00 (|T^5| = 1.01150431e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsP.dat") ==> Suspected discontinuity encountered at r=1.14999938e+00 (|T^5| = 2.26780058e+02) ==> Suspected discontinuity encountered at r=1.15999938e+00 (|T^5| = 1.90891442e+02) ==> Suspected discontinuity encountered at r=1.16999938e+00 (|T^5| = 1.60893428e+02) ==> Suspected discontinuity encountered at r=1.17999938e+00 (|T^5| = 1.35746553e+02) ==> Suspected discontinuity encountered at r=1.18999938e+00 (|T^5| = 1.14750163e+02) ==> Suspected discontinuity encountered at r=1.19999938e+00 (|T^5| = 9.71237026e+01) ==> Suspected discontinuity encountered at r=1.20999938e+00 (|T^5| = 8.22867746e+01) ==> Suspected discontinuity encountered at r=1.21999938e+00 (|T^5| = 6.98988598e+01) ==> Suspected discontinuity encountered at r=1.22999938e+00 (|T^5| = 5.93191792e+01) ==> Suspected discontinuity encountered at r=1.23999938e+00 (|T^5| = 5.05433195e+01) ==> Suspected discontinuity encountered at r=1.24999938e+00 (|T^5| = 4.30257959e+01) ==> Suspected discontinuity encountered at r=1.25999938e+00 (|T^5| = 3.67210614e+01) ==> Suspected discontinuity encountered at r=1.26999938e+00 (|T^5| = 3.13619200e+01) ==> Suspected discontinuity encountered at r=1.27999938e+00 (|T^5| = 2.68240245e+01) ==> Suspected discontinuity encountered at r=1.28999938e+00 (|T^5| = 2.29597614e+01) ==> Suspected discontinuity encountered at r=1.29999938e+00 (|T^5| = 1.97070554e+01) ==> Suspected discontinuity encountered at r=1.30999938e+00 (|T^5| = 1.68751217e+01) ==> Suspected discontinuity encountered at r=1.31999938e+00 (|T^5| = 1.45444143e+01) ==> Suspected discontinuity encountered at r=1.32999938e+00 (|T^5| = 1.24729509e+01) ==> Suspected discontinuity encountered at r=1.33999938e+00 (|T^5| = 1.07753401e+01) ==> Suspected discontinuity encountered at r=1.34999938e+00 (|T^5| = 9.25907846e+00) ==> Suspected discontinuity encountered at r=1.35999938e+00 (|T^5| = 8.02145850e+00) ==> Suspected discontinuity encountered at r=1.36999938e+00 (|T^5| = 6.90681887e+00) ==> Suspected discontinuity encountered at r=1.37999938e+00 (|T^5| = 5.99160189e+00) ==> Suspected discontinuity encountered at r=1.38999938e+00 (|T^5| = 5.17367283e+00) ==> Suspected discontinuity encountered at r=1.39999938e+00 (|T^5| = 4.49537861e+00) ==> Suspected discontinuity encountered at r=1.40999938e+00 (|T^5| = 3.89353422e+00) ==> Suspected discontinuity encountered at r=1.41999938e+00 (|T^5| = 3.38738817e+00) ==> Suspected discontinuity encountered at r=1.42999938e+00 (|T^5| = 2.93683827e+00) ==> Suspected discontinuity encountered at r=1.43999938e+00 (|T^5| = 2.56324765e+00) ==> Suspected discontinuity encountered at r=1.44999938e+00 (|T^5| = 2.22794815e+00) ==> Suspected discontinuity encountered at r=1.45999938e+00 (|T^5| = 1.94554153e+00) ==> Suspected discontinuity encountered at r=1.46999938e+00 (|T^5| = 1.69324566e+00) ==> Suspected discontinuity encountered at r=1.47999938e+00 (|T^5| = 1.48639723e+00) ==> Suspected discontinuity encountered at r=1.48999938e+00 (|T^5| = 1.29082191e+00) ==> Suspected discontinuity encountered at r=1.49999938e+00 (|T^5| = 1.13548840e+00) ----------------------------------------------------------------------------------------------------- DIMER As--Pa ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.18999785e+00 -2.14991162e+00 33 66 none Cutoff separation: 1.13678800e+01 -3.93708503e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -3.93708503e-12 yes 1st-Deriv 1.10866400e-03 ** NO ** 2nd-Deriv -6.82396222e-04 ** NO ** 3rd-Deriv 4.79900694e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.59500,11.36788] at 978 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsPa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsPa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsPa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsPa.dat") ==> Suspected discontinuity encountered at r=1.61499893e+00 (|T^5| = 7.85951859e+00) ==> Suspected discontinuity encountered at r=1.62499893e+00 (|T^5| = 6.94687363e+00) ==> Suspected discontinuity encountered at r=1.63499893e+00 (|T^5| = 6.13469923e+00) ==> Suspected discontinuity encountered at r=1.64499893e+00 (|T^5| = 5.44636558e+00) ==> Suspected discontinuity encountered at r=1.65499893e+00 (|T^5| = 4.81656150e+00) ==> Suspected discontinuity encountered at r=1.66499893e+00 (|T^5| = 4.27683120e+00) ==> Suspected discontinuity encountered at r=1.67499893e+00 (|T^5| = 3.79240852e+00) ==> Suspected discontinuity encountered at r=1.68499893e+00 (|T^5| = 3.36540055e+00) ==> Suspected discontinuity encountered at r=1.69499893e+00 (|T^5| = 2.98152547e+00) ==> Suspected discontinuity encountered at r=1.70499893e+00 (|T^5| = 2.69631691e+00) ==> Suspected discontinuity encountered at r=1.71499893e+00 (|T^5| = 2.35598699e+00) ==> Suspected discontinuity encountered at r=1.72499893e+00 (|T^5| = 2.08307183e+00) ==> Suspected discontinuity encountered at r=1.73499893e+00 (|T^5| = 1.89791323e+00) ==> Suspected discontinuity encountered at r=1.74499893e+00 (|T^5| = 1.68007388e+00) ==> Suspected discontinuity encountered at r=1.75499893e+00 (|T^5| = 1.48733637e+00) ==> Suspected discontinuity encountered at r=1.76499893e+00 (|T^5| = 1.33562129e+00) ==> Suspected discontinuity encountered at r=1.77499893e+00 (|T^5| = 1.19619192e+00) ==> Suspected discontinuity encountered at r=1.78499893e+00 (|T^5| = 1.06551042e+00) ==> Suspected discontinuity encountered at r=1.13349989e+01 (|T^5| = 1.59501603e+01) ----------------------------------------------------------------------------------------------------- DIMER As--Pb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.64999820e+00 -1.84251674e+00 32 64 none Cutoff separation: 9.44353000e+00 -5.28206363e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -5.28206363e-12 yes 1st-Deriv 1.14376742e-03 ** NO ** 2nd-Deriv -8.47460581e-04 ** NO ** 3rd-Deriv 7.17429751e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.32500,9.44353] at 812 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsPb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsPb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsPb.dat") ==> Suspected discontinuity encountered at r=1.34499910e+00 (|T^5| = 1.98151974e+00) ==> Suspected discontinuity encountered at r=1.35499910e+00 (|T^5| = 1.72209063e+00) ==> Suspected discontinuity encountered at r=1.36499910e+00 (|T^5| = 1.49815954e+00) ==> Suspected discontinuity encountered at r=1.37499910e+00 (|T^5| = 1.30467060e+00) ==> Suspected discontinuity encountered at r=1.38499910e+00 (|T^5| = 1.13731312e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsPb.dat") ==> Suspected discontinuity encountered at r=1.34499910e+00 (|T^5| = 2.78906065e+01) ==> Suspected discontinuity encountered at r=1.35499910e+00 (|T^5| = 2.40982142e+01) ==> Suspected discontinuity encountered at r=1.36499910e+00 (|T^5| = 2.07711163e+01) ==> Suspected discontinuity encountered at r=1.37499910e+00 (|T^5| = 1.79908287e+01) ==> Suspected discontinuity encountered at r=1.38499910e+00 (|T^5| = 1.55537921e+01) ==> Suspected discontinuity encountered at r=1.39499910e+00 (|T^5| = 1.34826826e+01) ==> Suspected discontinuity encountered at r=1.40499910e+00 (|T^5| = 1.16826548e+01) ==> Suspected discontinuity encountered at r=1.41499910e+00 (|T^5| = 1.01468440e+01) ==> Suspected discontinuity encountered at r=1.42499910e+00 (|T^5| = 8.82938167e+00) ==> Suspected discontinuity encountered at r=1.43499910e+00 (|T^5| = 7.65690289e+00) ==> Suspected discontinuity encountered at r=1.44499910e+00 (|T^5| = 6.68736594e+00) ==> Suspected discontinuity encountered at r=1.45499910e+00 (|T^5| = 5.81278544e+00) ==> Suspected discontinuity encountered at r=1.46499910e+00 (|T^5| = 5.08154167e+00) ==> Suspected discontinuity encountered at r=1.47499910e+00 (|T^5| = 4.42850386e+00) ==> Suspected discontinuity encountered at r=1.48499910e+00 (|T^5| = 3.87680744e+00) ==> Suspected discontinuity encountered at r=1.49499910e+00 (|T^5| = 3.38829543e+00) ==> Suspected discontinuity encountered at r=1.50499910e+00 (|T^5| = 2.96311008e+00) ==> Suspected discontinuity encountered at r=1.51499910e+00 (|T^5| = 2.59956177e+00) ==> Suspected discontinuity encountered at r=1.52499910e+00 (|T^5| = 2.28530852e+00) ==> Suspected discontinuity encountered at r=1.53499910e+00 (|T^5| = 1.99246175e+00) ==> Suspected discontinuity encountered at r=1.54499910e+00 (|T^5| = 1.76311049e+00) ==> Suspected discontinuity encountered at r=1.55499910e+00 (|T^5| = 1.54499561e+00) ==> Suspected discontinuity encountered at r=1.56499910e+00 (|T^5| = 1.35760037e+00) ==> Suspected discontinuity encountered at r=1.57499910e+00 (|T^5| = 1.19868294e+00) ==> Suspected discontinuity encountered at r=1.58499910e+00 (|T^5| = 1.05704970e+00) ----------------------------------------------------------------------------------------------------- DIMER As--Pd ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.58000147e+00 -2.32772604e+00 32 64 none Cutoff separation: 9.19407501e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.48418590e-03 ** NO ** 2nd-Deriv -1.12956035e-03 ** NO ** 3rd-Deriv 9.81438398e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.29000,9.19408] at 791 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsPd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsPd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsPd.dat") ==> Suspected discontinuity encountered at r=1.31000073e+00 (|T^5| = 2.99122015e+00) ==> Suspected discontinuity encountered at r=1.32000073e+00 (|T^5| = 2.58999353e+00) ==> Suspected discontinuity encountered at r=1.33000073e+00 (|T^5| = 2.24492123e+00) ==> Suspected discontinuity encountered at r=1.34000073e+00 (|T^5| = 1.94795787e+00) ==> Suspected discontinuity encountered at r=1.35000073e+00 (|T^5| = 1.69201818e+00) ==> Suspected discontinuity encountered at r=1.36000073e+00 (|T^5| = 1.47124714e+00) ==> Suspected discontinuity encountered at r=1.37000073e+00 (|T^5| = 1.28056642e+00) ==> Suspected discontinuity encountered at r=1.38000073e+00 (|T^5| = 1.11575567e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsPd.dat") ==> Suspected discontinuity encountered at r=1.31000073e+00 (|T^5| = 4.32427381e+01) ==> Suspected discontinuity encountered at r=1.32000073e+00 (|T^5| = 3.71774741e+01) ==> Suspected discontinuity encountered at r=1.33000073e+00 (|T^5| = 3.19806589e+01) ==> Suspected discontinuity encountered at r=1.34000073e+00 (|T^5| = 2.75264811e+01) ==> Suspected discontinuity encountered at r=1.35000073e+00 (|T^5| = 2.37621682e+01) ==> Suspected discontinuity encountered at r=1.36000073e+00 (|T^5| = 2.04729705e+01) ==> Suspected discontinuity encountered at r=1.37000073e+00 (|T^5| = 1.77372422e+01) ==> Suspected discontinuity encountered at r=1.38000073e+00 (|T^5| = 1.52925751e+01) ==> Suspected discontinuity encountered at r=1.39000073e+00 (|T^5| = 1.32788248e+01) ==> Suspected discontinuity encountered at r=1.40000073e+00 (|T^5| = 1.14996207e+01) ==> Suspected discontinuity encountered at r=1.41000073e+00 (|T^5| = 9.96392783e+00) ==> Suspected discontinuity encountered at r=1.42000073e+00 (|T^5| = 8.68275359e+00) ==> Suspected discontinuity encountered at r=1.43000073e+00 (|T^5| = 7.51192395e+00) ==> Suspected discontinuity encountered at r=1.44000073e+00 (|T^5| = 6.57146212e+00) ==> Suspected discontinuity encountered at r=1.45000073e+00 (|T^5| = 5.70497700e+00) ==> Suspected discontinuity encountered at r=1.46000073e+00 (|T^5| = 4.97683029e+00) ==> Suspected discontinuity encountered at r=1.47000073e+00 (|T^5| = 4.34714533e+00) ==> Suspected discontinuity encountered at r=1.48000073e+00 (|T^5| = 3.79668634e+00) ==> Suspected discontinuity encountered at r=1.49000073e+00 (|T^5| = 3.31341551e+00) ==> Suspected discontinuity encountered at r=1.50000073e+00 (|T^5| = 2.90789730e+00) ==> Suspected discontinuity encountered at r=1.51000073e+00 (|T^5| = 2.54409919e+00) ==> Suspected discontinuity encountered at r=1.52000073e+00 (|T^5| = 2.22354773e+00) ==> Suspected discontinuity encountered at r=1.53000073e+00 (|T^5| = 1.96400766e+00) ==> Suspected discontinuity encountered at r=1.54000073e+00 (|T^5| = 1.71144985e+00) ==> Suspected discontinuity encountered at r=1.55000073e+00 (|T^5| = 1.51227237e+00) ==> Suspected discontinuity encountered at r=1.56000073e+00 (|T^5| = 1.32734853e+00) ==> Suspected discontinuity encountered at r=1.57000073e+00 (|T^5| = 1.16824085e+00) ==> Suspected discontinuity encountered at r=1.58000073e+00 (|T^5| = 1.03099473e+00) ----------------------------------------------------------------------------------------------------- DIMER As--Pm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.18000233e+00 -3.57915233e+00 33 66 none Cutoff separation: 1.13322300e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.85152822e-03 ** NO ** 2nd-Deriv -1.14326438e-03 ** NO ** 3rd-Deriv 8.06259031e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.59000,11.33223] at 975 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsPm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsPm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsPm.dat") ==> Suspected discontinuity encountered at r=1.61000117e+00 (|T^5| = 1.13769056e+00) ==> Suspected discontinuity encountered at r=1.62000117e+00 (|T^5| = 1.01176192e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsPm.dat") ==> Suspected discontinuity encountered at r=1.61000117e+00 (|T^5| = 1.34117439e+01) ==> Suspected discontinuity encountered at r=1.62000117e+00 (|T^5| = 1.18197026e+01) ==> Suspected discontinuity encountered at r=1.63000117e+00 (|T^5| = 1.04714339e+01) ==> Suspected discontinuity encountered at r=1.64000117e+00 (|T^5| = 9.28321309e+00) ==> Suspected discontinuity encountered at r=1.65000117e+00 (|T^5| = 8.18573912e+00) ==> Suspected discontinuity encountered at r=1.66000117e+00 (|T^5| = 7.29539577e+00) ==> Suspected discontinuity encountered at r=1.67000117e+00 (|T^5| = 6.43149885e+00) ==> Suspected discontinuity encountered at r=1.68000117e+00 (|T^5| = 5.76156252e+00) ==> Suspected discontinuity encountered at r=1.69000117e+00 (|T^5| = 5.05468238e+00) ==> Suspected discontinuity encountered at r=1.70000117e+00 (|T^5| = 4.53425200e+00) ==> Suspected discontinuity encountered at r=1.71000117e+00 (|T^5| = 4.08568983e+00) ==> Suspected discontinuity encountered at r=1.72000117e+00 (|T^5| = 3.49372784e+00) ==> Suspected discontinuity encountered at r=1.73000117e+00 (|T^5| = 3.23929674e+00) ==> Suspected discontinuity encountered at r=1.74000117e+00 (|T^5| = 2.82722422e+00) ==> Suspected discontinuity encountered at r=1.75000117e+00 (|T^5| = 2.53810254e+00) ==> Suspected discontinuity encountered at r=1.76000117e+00 (|T^5| = 2.28230614e+00) ==> Suspected discontinuity encountered at r=1.77000117e+00 (|T^5| = 2.00669295e+00) ==> Suspected discontinuity encountered at r=1.78000117e+00 (|T^5| = 1.81009734e+00) ==> Suspected discontinuity encountered at r=1.79000117e+00 (|T^5| = 1.62396966e+00) ==> Suspected discontinuity encountered at r=1.80000117e+00 (|T^5| = 1.44162666e+00) ==> Suspected discontinuity encountered at r=1.81000117e+00 (|T^5| = 1.28543651e+00) ==> Suspected discontinuity encountered at r=1.82000117e+00 (|T^5| = 1.18063764e+00) ==> Suspected discontinuity encountered at r=1.83000117e+00 (|T^5| = 1.01935984e+00) ==> Suspected discontinuity encountered at r=1.13000012e+01 (|T^5| = 3.12679317e+01) ----------------------------------------------------------------------------------------------------- DIMER As--Po ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.59000260e+00 -2.73993946e+00 32 64 none Cutoff separation: 9.22971500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.74027259e-03 ** NO ** 2nd-Deriv -1.31943901e-03 ** NO ** 3rd-Deriv 1.14223684e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.29500,9.22972] at 794 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsPo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsPo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsPo.dat") ==> Suspected discontinuity encountered at r=1.31500130e+00 (|T^5| = 3.43156322e+00) ==> Suspected discontinuity encountered at r=1.32500130e+00 (|T^5| = 2.97283350e+00) ==> Suspected discontinuity encountered at r=1.33500130e+00 (|T^5| = 2.57814978e+00) ==> Suspected discontinuity encountered at r=1.34500130e+00 (|T^5| = 2.23828950e+00) ==> Suspected discontinuity encountered at r=1.35500130e+00 (|T^5| = 1.94521939e+00) ==> Suspected discontinuity encountered at r=1.36500130e+00 (|T^5| = 1.69227102e+00) ==> Suspected discontinuity encountered at r=1.37500130e+00 (|T^5| = 1.47370959e+00) ==> Suspected discontinuity encountered at r=1.38500130e+00 (|T^5| = 1.28463792e+00) ==> Suspected discontinuity encountered at r=1.39500130e+00 (|T^5| = 1.12094752e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsPo.dat") ==> Suspected discontinuity encountered at r=1.31500130e+00 (|T^5| = 4.94014737e+01) ==> Suspected discontinuity encountered at r=1.32500130e+00 (|T^5| = 4.25430015e+01) ==> Suspected discontinuity encountered at r=1.33500130e+00 (|T^5| = 3.65415244e+01) ==> Suspected discontinuity encountered at r=1.34500130e+00 (|T^5| = 3.15735031e+01) ==> Suspected discontinuity encountered at r=1.35500130e+00 (|T^5| = 2.71566843e+01) ==> Suspected discontinuity encountered at r=1.36500130e+00 (|T^5| = 2.35152684e+01) ==> Suspected discontinuity encountered at r=1.37500130e+00 (|T^5| = 2.02818688e+01) ==> Suspected discontinuity encountered at r=1.38500130e+00 (|T^5| = 1.76054518e+01) ==> Suspected discontinuity encountered at r=1.39500130e+00 (|T^5| = 1.52040394e+01) ==> Suspected discontinuity encountered at r=1.40500130e+00 (|T^5| = 1.32061885e+01) ==> Suspected discontinuity encountered at r=1.41500130e+00 (|T^5| = 1.14663140e+01) ==> Suspected discontinuity encountered at r=1.42500130e+00 (|T^5| = 9.96658774e+00) ==> Suspected discontinuity encountered at r=1.43500130e+00 (|T^5| = 8.64866512e+00) ==> Suspected discontinuity encountered at r=1.44500130e+00 (|T^5| = 7.55631900e+00) ==> Suspected discontinuity encountered at r=1.45500130e+00 (|T^5| = 6.57105851e+00) ==> Suspected discontinuity encountered at r=1.46500130e+00 (|T^5| = 5.72651764e+00) ==> Suspected discontinuity encountered at r=1.47500130e+00 (|T^5| = 5.02117098e+00) ==> Suspected discontinuity encountered at r=1.48500130e+00 (|T^5| = 4.35722870e+00) ==> Suspected discontinuity encountered at r=1.49500130e+00 (|T^5| = 3.84633760e+00) ==> Suspected discontinuity encountered at r=1.50500130e+00 (|T^5| = 3.33168447e+00) ==> Suspected discontinuity encountered at r=1.51500130e+00 (|T^5| = 2.95327420e+00) ==> Suspected discontinuity encountered at r=1.52500130e+00 (|T^5| = 2.56053165e+00) ==> Suspected discontinuity encountered at r=1.53500130e+00 (|T^5| = 2.27046160e+00) ==> Suspected discontinuity encountered at r=1.54500130e+00 (|T^5| = 1.97772296e+00) ==> Suspected discontinuity encountered at r=1.55500130e+00 (|T^5| = 1.74885569e+00) ==> Suspected discontinuity encountered at r=1.56500130e+00 (|T^5| = 1.53656833e+00) ==> Suspected discontinuity encountered at r=1.57500130e+00 (|T^5| = 1.35285591e+00) ==> Suspected discontinuity encountered at r=1.58500130e+00 (|T^5| = 1.18808146e+00) ==> Suspected discontinuity encountered at r=1.59500130e+00 (|T^5| = 1.05670102e+00) ----------------------------------------------------------------------------------------------------- DIMER As--Pr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.22000127e+00 -2.26620581e+00 34 68 none Cutoff separation: 1.14747800e+01 -2.02566826e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.02566826e-12 yes 1st-Deriv 1.15775958e-03 ** NO ** 2nd-Deriv -7.05976369e-04 ** NO ** 3rd-Deriv 4.91858334e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.61000,11.47478] at 987 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsPr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsPr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsPr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsPr.dat") ==> Suspected discontinuity encountered at r=1.63000063e+00 (|T^5| = 7.74269075e+00) ==> Suspected discontinuity encountered at r=1.64000063e+00 (|T^5| = 6.78354132e+00) ==> Suspected discontinuity encountered at r=1.65000063e+00 (|T^5| = 6.05864895e+00) ==> Suspected discontinuity encountered at r=1.66000063e+00 (|T^5| = 5.34237006e+00) ==> Suspected discontinuity encountered at r=1.67000063e+00 (|T^5| = 4.75745832e+00) ==> Suspected discontinuity encountered at r=1.68000063e+00 (|T^5| = 4.21337271e+00) ==> Suspected discontinuity encountered at r=1.69000063e+00 (|T^5| = 3.72160625e+00) ==> Suspected discontinuity encountered at r=1.70000063e+00 (|T^5| = 3.35581108e+00) ==> Suspected discontinuity encountered at r=1.71000063e+00 (|T^5| = 2.99015877e+00) ==> Suspected discontinuity encountered at r=1.72000063e+00 (|T^5| = 2.57036678e+00) ==> Suspected discontinuity encountered at r=1.73000063e+00 (|T^5| = 2.37744734e+00) ==> Suspected discontinuity encountered at r=1.74000063e+00 (|T^5| = 2.10294544e+00) ==> Suspected discontinuity encountered at r=1.75000063e+00 (|T^5| = 1.84574300e+00) ==> Suspected discontinuity encountered at r=1.76000063e+00 (|T^5| = 1.68423406e+00) ==> Suspected discontinuity encountered at r=1.77000063e+00 (|T^5| = 1.47948667e+00) ==> Suspected discontinuity encountered at r=1.78000063e+00 (|T^5| = 1.33053908e+00) ==> Suspected discontinuity encountered at r=1.79000063e+00 (|T^5| = 1.19516760e+00) ==> Suspected discontinuity encountered at r=1.80000063e+00 (|T^5| = 1.05337938e+00) ----------------------------------------------------------------------------------------------------- DIMER As--Pt ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.54999806e+00 -3.52281334e+00 32 64 none Cutoff separation: 9.08717000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.27259119e-03 ** NO ** 2nd-Deriv -1.75002820e-03 ** NO ** 3rd-Deriv 1.53883990e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.27500,9.08717] at 782 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsPt.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsPt.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsPt.dat") ==> Suspected discontinuity encountered at r=1.29499903e+00 (|T^5| = 4.89293961e+00) ==> Suspected discontinuity encountered at r=1.30499903e+00 (|T^5| = 4.22956236e+00) ==> Suspected discontinuity encountered at r=1.31499903e+00 (|T^5| = 3.66010378e+00) ==> Suspected discontinuity encountered at r=1.32499903e+00 (|T^5| = 3.17079472e+00) ==> Suspected discontinuity encountered at r=1.33499903e+00 (|T^5| = 2.74985632e+00) ==> Suspected discontinuity encountered at r=1.34499903e+00 (|T^5| = 2.38731415e+00) ==> Suspected discontinuity encountered at r=1.35499903e+00 (|T^5| = 2.07473355e+00) ==> Suspected discontinuity encountered at r=1.36499903e+00 (|T^5| = 1.80493862e+00) ==> Suspected discontinuity encountered at r=1.37499903e+00 (|T^5| = 1.57182027e+00) ==> Suspected discontinuity encountered at r=1.38499903e+00 (|T^5| = 1.37013922e+00) ==> Suspected discontinuity encountered at r=1.39499903e+00 (|T^5| = 1.19557535e+00) ==> Suspected discontinuity encountered at r=1.40499903e+00 (|T^5| = 1.04419511e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsPt.dat") ==> Suspected discontinuity encountered at r=1.29499903e+00 (|T^5| = 7.15799642e+01) ==> Suspected discontinuity encountered at r=1.30499903e+00 (|T^5| = 6.13708528e+01) ==> Suspected discontinuity encountered at r=1.31499903e+00 (|T^5| = 5.27519787e+01) ==> Suspected discontinuity encountered at r=1.32499903e+00 (|T^5| = 4.53135353e+01) ==> Suspected discontinuity encountered at r=1.33499903e+00 (|T^5| = 3.90285582e+01) ==> Suspected discontinuity encountered at r=1.34499903e+00 (|T^5| = 3.36370422e+01) ==> Suspected discontinuity encountered at r=1.35499903e+00 (|T^5| = 2.89955883e+01) ==> Suspected discontinuity encountered at r=1.36499903e+00 (|T^5| = 2.50486900e+01) ==> Suspected discontinuity encountered at r=1.37499903e+00 (|T^5| = 2.16866941e+01) ==> Suspected discontinuity encountered at r=1.38499903e+00 (|T^5| = 1.87138175e+01) ==> Suspected discontinuity encountered at r=1.39499903e+00 (|T^5| = 1.62597759e+01) ==> Suspected discontinuity encountered at r=1.40499903e+00 (|T^5| = 1.40735618e+01) ==> Suspected discontinuity encountered at r=1.41499903e+00 (|T^5| = 1.22319099e+01) ==> Suspected discontinuity encountered at r=1.42499903e+00 (|T^5| = 1.06167899e+01) ==> Suspected discontinuity encountered at r=1.43499903e+00 (|T^5| = 9.25410905e+00) ==> Suspected discontinuity encountered at r=1.44499903e+00 (|T^5| = 8.02505053e+00) ==> Suspected discontinuity encountered at r=1.45499903e+00 (|T^5| = 7.02871326e+00) ==> Suspected discontinuity encountered at r=1.46499903e+00 (|T^5| = 6.11067447e+00) ==> Suspected discontinuity encountered at r=1.47499903e+00 (|T^5| = 5.33860456e+00) ==> Suspected discontinuity encountered at r=1.48499903e+00 (|T^5| = 4.66471306e+00) ==> Suspected discontinuity encountered at r=1.49499903e+00 (|T^5| = 4.08718429e+00) ==> Suspected discontinuity encountered at r=1.50499903e+00 (|T^5| = 3.56814000e+00) ==> Suspected discontinuity encountered at r=1.51499903e+00 (|T^5| = 3.13716761e+00) ==> Suspected discontinuity encountered at r=1.52499903e+00 (|T^5| = 2.74114065e+00) ==> Suspected discontinuity encountered at r=1.53499903e+00 (|T^5| = 2.40978071e+00) ==> Suspected discontinuity encountered at r=1.54499903e+00 (|T^5| = 2.12237172e+00) ==> Suspected discontinuity encountered at r=1.55499903e+00 (|T^5| = 1.85617783e+00) ==> Suspected discontinuity encountered at r=1.56499903e+00 (|T^5| = 1.64210023e+00) ==> Suspected discontinuity encountered at r=1.57499903e+00 (|T^5| = 1.43969501e+00) ==> Suspected discontinuity encountered at r=1.58499903e+00 (|T^5| = 1.27407344e+00) ==> Suspected discontinuity encountered at r=1.59499903e+00 (|T^5| = 1.12007799e+00) ==> Suspected discontinuity encountered at r=9.05499903e+00 (|T^5| = 4.80097772e+01) ----------------------------------------------------------------------------------------------------- DIMER As--Pu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.05999991e+00 -1.36147241e+00 34 68 none Cutoff separation: 1.09045800e+01 -2.95747368e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -2.95747368e-13 yes 1st-Deriv 7.31927536e-04 ** NO ** 2nd-Deriv -4.69651041e-04 ** NO ** 3rd-Deriv 3.44318674e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.53000,10.90458] at 938 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsPu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsPu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsPu.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsPu.dat") ==> Suspected discontinuity encountered at r=1.54999996e+00 (|T^5| = 6.83333714e+00) ==> Suspected discontinuity encountered at r=1.55999996e+00 (|T^5| = 6.02595288e+00) ==> Suspected discontinuity encountered at r=1.56999996e+00 (|T^5| = 5.30595706e+00) ==> Suspected discontinuity encountered at r=1.57999996e+00 (|T^5| = 4.66593893e+00) ==> Suspected discontinuity encountered at r=1.58999996e+00 (|T^5| = 4.13166492e+00) ==> Suspected discontinuity encountered at r=1.59999996e+00 (|T^5| = 3.62153825e+00) ==> Suspected discontinuity encountered at r=1.60999996e+00 (|T^5| = 3.22415011e+00) ==> Suspected discontinuity encountered at r=1.61999996e+00 (|T^5| = 2.82152426e+00) ==> Suspected discontinuity encountered at r=1.62999996e+00 (|T^5| = 2.52808075e+00) ==> Suspected discontinuity encountered at r=1.63999996e+00 (|T^5| = 2.20561879e+00) ==> Suspected discontinuity encountered at r=1.64999996e+00 (|T^5| = 1.97694870e+00) ==> Suspected discontinuity encountered at r=1.65999996e+00 (|T^5| = 1.73900015e+00) ==> Suspected discontinuity encountered at r=1.66999996e+00 (|T^5| = 1.55284003e+00) ==> Suspected discontinuity encountered at r=1.67999996e+00 (|T^5| = 1.36595133e+00) ==> Suspected discontinuity encountered at r=1.68999996e+00 (|T^5| = 1.22566503e+00) ==> Suspected discontinuity encountered at r=1.69999996e+00 (|T^5| = 1.07879219e+00) ----------------------------------------------------------------------------------------------------- DIMER As--Ra ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.39999928e+00 -2.59965638e+00 33 66 none Cutoff separation: 1.21162300e+01 -6.47025749e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -6.47025749e-12 yes 1st-Deriv 1.25779450e-03 ** NO ** 2nd-Deriv -7.26370724e-04 ** NO ** 3rd-Deriv 4.79275316e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.70000,12.11623] at 1042 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsRa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsRa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsRa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsRa.dat") ==> Suspected discontinuity encountered at r=1.71999964e+00 (|T^5| = 5.66966151e+00) ==> Suspected discontinuity encountered at r=1.72999964e+00 (|T^5| = 5.22021306e+00) ==> Suspected discontinuity encountered at r=1.73999964e+00 (|T^5| = 4.61999817e+00) ==> Suspected discontinuity encountered at r=1.74999964e+00 (|T^5| = 4.11071979e+00) ==> Suspected discontinuity encountered at r=1.75999964e+00 (|T^5| = 3.67207609e+00) ==> Suspected discontinuity encountered at r=1.76999964e+00 (|T^5| = 3.29399201e+00) ==> Suspected discontinuity encountered at r=1.77999964e+00 (|T^5| = 2.90609443e+00) ==> Suspected discontinuity encountered at r=1.78999964e+00 (|T^5| = 2.63739563e+00) ==> Suspected discontinuity encountered at r=1.79999964e+00 (|T^5| = 2.34442574e+00) ==> Suspected discontinuity encountered at r=1.80999964e+00 (|T^5| = 2.09712305e+00) ==> Suspected discontinuity encountered at r=1.81999964e+00 (|T^5| = 1.87212568e+00) ==> Suspected discontinuity encountered at r=1.82999964e+00 (|T^5| = 1.70639343e+00) ==> Suspected discontinuity encountered at r=1.83999964e+00 (|T^5| = 1.49218524e+00) ==> Suspected discontinuity encountered at r=1.84999964e+00 (|T^5| = 1.37108131e+00) ==> Suspected discontinuity encountered at r=1.85999964e+00 (|T^5| = 1.21244286e+00) ==> Suspected discontinuity encountered at r=1.86999964e+00 (|T^5| = 1.09932156e+00) ----------------------------------------------------------------------------------------------------- DIMER As--Rb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.38999815e+00 -1.36039097e+00 33 67 none Cutoff separation: 1.20805800e+01 -5.76612759e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -5.76612759e-13 yes 1st-Deriv 6.60145028e-04 ** NO ** 2nd-Deriv -3.82355832e-04 ** NO ** 3rd-Deriv 2.53031262e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.69500,12.08058] at 1039 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsRb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsRb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsRb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsRb.dat") ==> Suspected discontinuity encountered at r=1.71499907e+00 (|T^5| = 3.07959811e+00) ==> Suspected discontinuity encountered at r=1.72499907e+00 (|T^5| = 2.74989812e+00) ==> Suspected discontinuity encountered at r=1.73499907e+00 (|T^5| = 2.48115461e+00) ==> Suspected discontinuity encountered at r=1.74499907e+00 (|T^5| = 2.20062302e+00) ==> Suspected discontinuity encountered at r=1.75499907e+00 (|T^5| = 1.97028263e+00) ==> Suspected discontinuity encountered at r=1.76499907e+00 (|T^5| = 1.74852598e+00) ==> Suspected discontinuity encountered at r=1.77499907e+00 (|T^5| = 1.55892244e+00) ==> Suspected discontinuity encountered at r=1.78499907e+00 (|T^5| = 1.41116981e+00) ==> Suspected discontinuity encountered at r=1.79499907e+00 (|T^5| = 1.24933009e+00) ==> Suspected discontinuity encountered at r=1.80499907e+00 (|T^5| = 1.11077931e+00) ==> Suspected discontinuity encountered at r=1.81499907e+00 (|T^5| = 1.01643184e+00) ----------------------------------------------------------------------------------------------------- DIMER As--Re ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.69999827e+00 -4.18838199e+00 32 64 none Cutoff separation: 9.62173000e+00 -6.26336049e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -6.26336049e-12 yes 1st-Deriv 2.55181034e-03 ** NO ** 2nd-Deriv -1.85571543e-03 ** NO ** 3rd-Deriv 1.54188671e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.35000,9.62173] at 828 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsRe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsRe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsRe.dat") ==> Suspected discontinuity encountered at r=1.36999914e+00 (|T^5| = 3.97716152e+00) ==> Suspected discontinuity encountered at r=1.37999914e+00 (|T^5| = 3.46522332e+00) ==> Suspected discontinuity encountered at r=1.38999914e+00 (|T^5| = 3.02222058e+00) ==> Suspected discontinuity encountered at r=1.39999914e+00 (|T^5| = 2.63840047e+00) ==> Suspected discontinuity encountered at r=1.40999914e+00 (|T^5| = 2.30555937e+00) ==> Suspected discontinuity encountered at r=1.41999914e+00 (|T^5| = 2.01663261e+00) ==> Suspected discontinuity encountered at r=1.42999914e+00 (|T^5| = 1.76550020e+00) ==> Suspected discontinuity encountered at r=1.43999914e+00 (|T^5| = 1.54716236e+00) ==> Suspected discontinuity encountered at r=1.44999914e+00 (|T^5| = 1.35697913e+00) ==> Suspected discontinuity encountered at r=1.45999914e+00 (|T^5| = 1.19128102e+00) ==> Suspected discontinuity encountered at r=1.46999914e+00 (|T^5| = 1.04673806e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsRe.dat") ==> Suspected discontinuity encountered at r=1.36999914e+00 (|T^5| = 5.50431275e+01) ==> Suspected discontinuity encountered at r=1.37999914e+00 (|T^5| = 4.75977591e+01) ==> Suspected discontinuity encountered at r=1.38999914e+00 (|T^5| = 4.11364831e+01) ==> Suspected discontinuity encountered at r=1.39999914e+00 (|T^5| = 3.57479694e+01) ==> Suspected discontinuity encountered at r=1.40999914e+00 (|T^5| = 3.09599753e+01) ==> Suspected discontinuity encountered at r=1.41999914e+00 (|T^5| = 2.69325072e+01) ==> Suspected discontinuity encountered at r=1.42999914e+00 (|T^5| = 2.33664384e+01) ==> Suspected discontinuity encountered at r=1.43999914e+00 (|T^5| = 2.03719125e+01) ==> Suspected discontinuity encountered at r=1.44999914e+00 (|T^5| = 1.77513652e+01) ==> Suspected discontinuity encountered at r=1.45999914e+00 (|T^5| = 1.54223856e+01) ==> Suspected discontinuity encountered at r=1.46999914e+00 (|T^5| = 1.35396555e+01) ==> Suspected discontinuity encountered at r=1.47999914e+00 (|T^5| = 1.17504710e+01) ==> Suspected discontinuity encountered at r=1.48999914e+00 (|T^5| = 1.03293670e+01) ==> Suspected discontinuity encountered at r=1.49999914e+00 (|T^5| = 9.00947372e+00) ==> Suspected discontinuity encountered at r=1.50999914e+00 (|T^5| = 7.90279416e+00) ==> Suspected discontinuity encountered at r=1.51999914e+00 (|T^5| = 6.91767014e+00) ==> Suspected discontinuity encountered at r=1.52999914e+00 (|T^5| = 6.08395741e+00) ==> Suspected discontinuity encountered at r=1.53999914e+00 (|T^5| = 5.33096021e+00) ==> Suspected discontinuity encountered at r=1.54999914e+00 (|T^5| = 4.68945947e+00) ==> Suspected discontinuity encountered at r=1.55999914e+00 (|T^5| = 4.12272068e+00) ==> Suspected discontinuity encountered at r=1.56999914e+00 (|T^5| = 3.63201136e+00) ==> Suspected discontinuity encountered at r=1.57999914e+00 (|T^5| = 3.20057753e+00) ==> Suspected discontinuity encountered at r=1.58999914e+00 (|T^5| = 2.81757719e+00) ==> Suspected discontinuity encountered at r=1.59999914e+00 (|T^5| = 2.48874070e+00) ==> Suspected discontinuity encountered at r=1.60999914e+00 (|T^5| = 2.19829247e+00) ==> Suspected discontinuity encountered at r=1.61999914e+00 (|T^5| = 1.94242192e+00) ==> Suspected discontinuity encountered at r=1.62999914e+00 (|T^5| = 1.71733808e+00) ==> Suspected discontinuity encountered at r=1.63999914e+00 (|T^5| = 1.52053832e+00) ==> Suspected discontinuity encountered at r=1.64999914e+00 (|T^5| = 1.34878104e+00) ==> Suspected discontinuity encountered at r=1.65999914e+00 (|T^5| = 1.18961380e+00) ==> Suspected discontinuity encountered at r=1.66999914e+00 (|T^5| = 1.06335311e+00) ==> Suspected discontinuity encountered at r=9.58999914e+00 (|T^5| = 4.01975233e+01) ----------------------------------------------------------------------------------------------------- DIMER As--Rf ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.75999948e+00 -3.45751727e+00 32 64 none Cutoff separation: 9.83553000e+00 -5.92404164e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -5.92404164e-12 yes 1st-Deriv 2.06075966e-03 ** NO ** 2nd-Deriv -1.46603969e-03 ** NO ** 3rd-Deriv 1.19163213e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.38000,9.83553] at 846 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsRf.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsRf.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsRf.dat") ==> Suspected discontinuity encountered at r=1.39999974e+00 (|T^5| = 2.83565593e+00) ==> Suspected discontinuity encountered at r=1.40999974e+00 (|T^5| = 2.47795864e+00) ==> Suspected discontinuity encountered at r=1.41999974e+00 (|T^5| = 2.16740561e+00) ==> Suspected discontinuity encountered at r=1.42999974e+00 (|T^5| = 1.89755732e+00) ==> Suspected discontinuity encountered at r=1.43999974e+00 (|T^5| = 1.66286585e+00) ==> Suspected discontinuity encountered at r=1.44999974e+00 (|T^5| = 1.45846934e+00) ==> Suspected discontinuity encountered at r=1.45999974e+00 (|T^5| = 1.28039665e+00) ==> Suspected discontinuity encountered at r=1.46999974e+00 (|T^5| = 1.12504404e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsRf.dat") ==> Suspected discontinuity encountered at r=1.39999974e+00 (|T^5| = 3.84117368e+01) ==> Suspected discontinuity encountered at r=1.40999974e+00 (|T^5| = 3.32379032e+01) ==> Suspected discontinuity encountered at r=1.41999974e+00 (|T^5| = 2.89611714e+01) ==> Suspected discontinuity encountered at r=1.42999974e+00 (|T^5| = 2.51495399e+01) ==> Suspected discontinuity encountered at r=1.43999974e+00 (|T^5| = 2.18527927e+01) ==> Suspected discontinuity encountered at r=1.44999974e+00 (|T^5| = 1.90685199e+01) ==> Suspected discontinuity encountered at r=1.45999974e+00 (|T^5| = 1.66385424e+01) ==> Suspected discontinuity encountered at r=1.46999974e+00 (|T^5| = 1.44644620e+01) ==> Suspected discontinuity encountered at r=1.47999974e+00 (|T^5| = 1.27084870e+01) ==> Suspected discontinuity encountered at r=1.48999974e+00 (|T^5| = 1.10519048e+01) ==> Suspected discontinuity encountered at r=1.49999974e+00 (|T^5| = 9.70835912e+00) ==> Suspected discontinuity encountered at r=1.50999974e+00 (|T^5| = 8.46427326e+00) ==> Suspected discontinuity encountered at r=1.51999974e+00 (|T^5| = 7.48212834e+00) ==> Suspected discontinuity encountered at r=1.52999974e+00 (|T^5| = 6.49103687e+00) ==> Suspected discontinuity encountered at r=1.53999974e+00 (|T^5| = 5.75756572e+00) ==> Suspected discontinuity encountered at r=1.54999974e+00 (|T^5| = 5.03274505e+00) ==> Suspected discontinuity encountered at r=1.55999974e+00 (|T^5| = 4.43356463e+00) ==> Suspected discontinuity encountered at r=1.56999974e+00 (|T^5| = 3.89905932e+00) ==> Suspected discontinuity encountered at r=1.57999974e+00 (|T^5| = 3.44399856e+00) ==> Suspected discontinuity encountered at r=1.58999974e+00 (|T^5| = 3.02250354e+00) ==> Suspected discontinuity encountered at r=1.59999974e+00 (|T^5| = 2.68572086e+00) ==> Suspected discontinuity encountered at r=1.60999974e+00 (|T^5| = 2.35192074e+00) ==> Suspected discontinuity encountered at r=1.61999974e+00 (|T^5| = 2.09531582e+00) ==> Suspected discontinuity encountered at r=1.62999974e+00 (|T^5| = 1.84155237e+00) ==> Suspected discontinuity encountered at r=1.63999974e+00 (|T^5| = 1.63704814e+00) ==> Suspected discontinuity encountered at r=1.64999974e+00 (|T^5| = 1.44718496e+00) ==> Suspected discontinuity encountered at r=1.65999974e+00 (|T^5| = 1.27875835e+00) ==> Suspected discontinuity encountered at r=1.66999974e+00 (|T^5| = 1.14739179e+00) ==> Suspected discontinuity encountered at r=1.67999974e+00 (|T^5| = 1.00017911e+00) ----------------------------------------------------------------------------------------------------- DIMER As--Rg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.39999784e+00 -2.86384801e+00 33 66 none Cutoff separation: 8.55263000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.96295566e-03 ** NO ** 2nd-Deriv -1.60600943e-03 ** NO ** 3rd-Deriv 1.50065247e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.20000,8.55263] at 736 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsRg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsRg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsRg.dat") ==> Suspected discontinuity encountered at r=1.21999892e+00 (|T^5| = 5.94674930e+00) ==> Suspected discontinuity encountered at r=1.22999892e+00 (|T^5| = 5.09490656e+00) ==> Suspected discontinuity encountered at r=1.23999892e+00 (|T^5| = 4.37054526e+00) ==> Suspected discontinuity encountered at r=1.24999892e+00 (|T^5| = 3.75376567e+00) ==> Suspected discontinuity encountered at r=1.25999892e+00 (|T^5| = 3.22788552e+00) ==> Suspected discontinuity encountered at r=1.26999892e+00 (|T^5| = 2.77903352e+00) ==> Suspected discontinuity encountered at r=1.27999892e+00 (|T^5| = 2.39534211e+00) ==> Suspected discontinuity encountered at r=1.28999892e+00 (|T^5| = 2.06702589e+00) ==> Suspected discontinuity encountered at r=1.29999892e+00 (|T^5| = 1.78573161e+00) ==> Suspected discontinuity encountered at r=1.30999892e+00 (|T^5| = 1.54442948e+00) ==> Suspected discontinuity encountered at r=1.31999892e+00 (|T^5| = 1.33720323e+00) ==> Suspected discontinuity encountered at r=1.32999892e+00 (|T^5| = 1.15905641e+00) ==> Suspected discontinuity encountered at r=1.33999892e+00 (|T^5| = 1.00567164e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsRg.dat") ==> Suspected discontinuity encountered at r=1.21999892e+00 (|T^5| = 9.23018513e+01) ==> Suspected discontinuity encountered at r=1.22999892e+00 (|T^5| = 7.84710537e+01) ==> Suspected discontinuity encountered at r=1.23999892e+00 (|T^5| = 6.67392160e+01) ==> Suspected discontinuity encountered at r=1.24999892e+00 (|T^5| = 5.68999893e+01) ==> Suspected discontinuity encountered at r=1.25999892e+00 (|T^5| = 4.84936350e+01) ==> Suspected discontinuity encountered at r=1.26999892e+00 (|T^5| = 4.14841865e+01) ==> Suspected discontinuity encountered at r=1.27999892e+00 (|T^5| = 3.54338781e+01) ==> Suspected discontinuity encountered at r=1.28999892e+00 (|T^5| = 3.03451616e+01) ==> Suspected discontinuity encountered at r=1.29999892e+00 (|T^5| = 2.60417174e+01) ==> Suspected discontinuity encountered at r=1.30999892e+00 (|T^5| = 2.23283637e+01) ==> Suspected discontinuity encountered at r=1.31999892e+00 (|T^5| = 1.91843254e+01) ==> Suspected discontinuity encountered at r=1.32999892e+00 (|T^5| = 1.65239026e+01) ==> Suspected discontinuity encountered at r=1.33999892e+00 (|T^5| = 1.42181938e+01) ==> Suspected discontinuity encountered at r=1.34999892e+00 (|T^5| = 1.22527544e+01) ==> Suspected discontinuity encountered at r=1.35999892e+00 (|T^5| = 1.05936949e+01) ==> Suspected discontinuity encountered at r=1.36999892e+00 (|T^5| = 9.13661392e+00) ==> Suspected discontinuity encountered at r=1.37999892e+00 (|T^5| = 7.91405945e+00) ==> Suspected discontinuity encountered at r=1.38999892e+00 (|T^5| = 6.84428902e+00) ==> Suspected discontinuity encountered at r=1.39999892e+00 (|T^5| = 5.94432258e+00) ==> Suspected discontinuity encountered at r=1.40999892e+00 (|T^5| = 5.13952885e+00) ==> Suspected discontinuity encountered at r=1.41999892e+00 (|T^5| = 4.48412025e+00) ==> Suspected discontinuity encountered at r=1.42999892e+00 (|T^5| = 3.88089907e+00) ==> Suspected discontinuity encountered at r=1.43999892e+00 (|T^5| = 3.39055231e+00) ==> Suspected discontinuity encountered at r=1.44999892e+00 (|T^5| = 2.94338685e+00) ==> Suspected discontinuity encountered at r=1.45999892e+00 (|T^5| = 2.57283488e+00) ==> Suspected discontinuity encountered at r=1.46999892e+00 (|T^5| = 2.24209540e+00) ==> Suspected discontinuity encountered at r=1.47999892e+00 (|T^5| = 1.95979575e+00) ==> Suspected discontinuity encountered at r=1.48999892e+00 (|T^5| = 1.71085831e+00) ==> Suspected discontinuity encountered at r=1.49999892e+00 (|T^5| = 1.50191838e+00) ==> Suspected discontinuity encountered at r=1.50999892e+00 (|T^5| = 1.30979024e+00) ==> Suspected discontinuity encountered at r=1.51999892e+00 (|T^5| = 1.15357434e+00) ==> Suspected discontinuity encountered at r=1.52999892e+00 (|T^5| = 1.00672566e+00) ==> Suspected discontinuity encountered at r=8.51999892e+00 (|T^5| = 3.35032265e+01) ----------------------------------------------------------------------------------------------------- DIMER As--Rh ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.60999926e+00 -3.08353907e+00 32 64 none Cutoff separation: 9.30098000e+00 -1.64255675e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.64255675e-12 yes 1st-Deriv 1.94349823e-03 ** NO ** 2nd-Deriv -1.46208152e-03 ** NO ** 3rd-Deriv 1.25671593e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.30500,9.30098] at 800 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsRh.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsRh.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsRh.dat") ==> Suspected discontinuity encountered at r=1.32499963e+00 (|T^5| = 3.66935334e+00) ==> Suspected discontinuity encountered at r=1.33499963e+00 (|T^5| = 3.18224223e+00) ==> Suspected discontinuity encountered at r=1.34499963e+00 (|T^5| = 2.76266746e+00) ==> Suspected discontinuity encountered at r=1.35499963e+00 (|T^5| = 2.40103509e+00) ==> Suspected discontinuity encountered at r=1.36499963e+00 (|T^5| = 2.08873613e+00) ==> Suspected discontinuity encountered at r=1.37499963e+00 (|T^5| = 1.81902154e+00) ==> Suspected discontinuity encountered at r=1.38499963e+00 (|T^5| = 1.58565581e+00) ==> Suspected discontinuity encountered at r=1.39499963e+00 (|T^5| = 1.38358882e+00) ==> Suspected discontinuity encountered at r=1.40499963e+00 (|T^5| = 1.20845728e+00) ==> Suspected discontinuity encountered at r=1.41499963e+00 (|T^5| = 1.05650391e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsRh.dat") ==> Suspected discontinuity encountered at r=1.32499963e+00 (|T^5| = 5.24487305e+01) ==> Suspected discontinuity encountered at r=1.33499963e+00 (|T^5| = 4.51628873e+01) ==> Suspected discontinuity encountered at r=1.34499963e+00 (|T^5| = 3.89192058e+01) ==> Suspected discontinuity encountered at r=1.35499963e+00 (|T^5| = 3.35608578e+01) ==> Suspected discontinuity encountered at r=1.36499963e+00 (|T^5| = 2.89906247e+01) ==> Suspected discontinuity encountered at r=1.37499963e+00 (|T^5| = 2.50711581e+01) ==> Suspected discontinuity encountered at r=1.38499963e+00 (|T^5| = 2.16849131e+01) ==> Suspected discontinuity encountered at r=1.39499963e+00 (|T^5| = 1.88027094e+01) ==> Suspected discontinuity encountered at r=1.40499963e+00 (|T^5| = 1.62853481e+01) ==> Suspected discontinuity encountered at r=1.41499963e+00 (|T^5| = 1.41613180e+01) ==> Suspected discontinuity encountered at r=1.42499963e+00 (|T^5| = 1.22758539e+01) ==> Suspected discontinuity encountered at r=1.43499963e+00 (|T^5| = 1.07175773e+01) ==> Suspected discontinuity encountered at r=1.44499963e+00 (|T^5| = 9.28926380e+00) ==> Suspected discontinuity encountered at r=1.45499963e+00 (|T^5| = 8.12822957e+00) ==> Suspected discontinuity encountered at r=1.46499963e+00 (|T^5| = 7.06918552e+00) ==> Suspected discontinuity encountered at r=1.47499963e+00 (|T^5| = 6.18659290e+00) ==> Suspected discontinuity encountered at r=1.48499963e+00 (|T^5| = 5.39684270e+00) ==> Suspected discontinuity encountered at r=1.49499963e+00 (|T^5| = 4.71877514e+00) ==> Suspected discontinuity encountered at r=1.50499963e+00 (|T^5| = 4.14712362e+00) ==> Suspected discontinuity encountered at r=1.51499963e+00 (|T^5| = 3.61480175e+00) ==> Suspected discontinuity encountered at r=1.52499963e+00 (|T^5| = 3.18295968e+00) ==> Suspected discontinuity encountered at r=1.53499963e+00 (|T^5| = 2.78472847e+00) ==> Suspected discontinuity encountered at r=1.54499963e+00 (|T^5| = 2.45341363e+00) ==> Suspected discontinuity encountered at r=1.55499963e+00 (|T^5| = 2.15704538e+00) ==> Suspected discontinuity encountered at r=1.56499963e+00 (|T^5| = 1.88955391e+00) ==> Suspected discontinuity encountered at r=1.57499963e+00 (|T^5| = 1.67681147e+00) ==> Suspected discontinuity encountered at r=1.58499963e+00 (|T^5| = 1.46457557e+00) ==> Suspected discontinuity encountered at r=1.59499963e+00 (|T^5| = 1.30319251e+00) ==> Suspected discontinuity encountered at r=1.60499963e+00 (|T^5| = 1.14399462e+00) ==> Suspected discontinuity encountered at r=1.61499963e+00 (|T^5| = 1.01125821e+00) ----------------------------------------------------------------------------------------------------- DIMER As--Rn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.69000275e+00 -2.91493611e-01 32 64 none Cutoff separation: 9.58608000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.78258918e-04 ** NO ** 2nd-Deriv -1.30118447e-04 ** NO ** 3rd-Deriv 1.08484050e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.34500,9.58608] at 825 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsRn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsRn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsRn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsRn.dat") ==> Suspected discontinuity encountered at r=1.36500138e+00 (|T^5| = 3.93694394e+00) ==> Suspected discontinuity encountered at r=1.37500138e+00 (|T^5| = 3.40683153e+00) ==> Suspected discontinuity encountered at r=1.38500138e+00 (|T^5| = 2.94398013e+00) ==> Suspected discontinuity encountered at r=1.39500138e+00 (|T^5| = 2.55413341e+00) ==> Suspected discontinuity encountered at r=1.40500138e+00 (|T^5| = 2.21182852e+00) ==> Suspected discontinuity encountered at r=1.41500138e+00 (|T^5| = 1.92400494e+00) ==> Suspected discontinuity encountered at r=1.42500138e+00 (|T^5| = 1.66812657e+00) ==> Suspected discontinuity encountered at r=1.43500138e+00 (|T^5| = 1.45202513e+00) ==> Suspected discontinuity encountered at r=1.44500138e+00 (|T^5| = 1.26750867e+00) ==> Suspected discontinuity encountered at r=1.45500138e+00 (|T^5| = 1.09877674e+00) ==> Suspected discontinuity encountered at r=9.55500138e+00 (|T^5| = 1.75482680e+00) ----------------------------------------------------------------------------------------------------- DIMER As--Ru ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.64999820e+00 -2.78443063e+00 32 64 none Cutoff separation: 9.44353000e+00 -7.98231013e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -7.98231013e-12 yes 1st-Deriv 1.72847333e-03 ** NO ** 2nd-Deriv -1.28069133e-03 ** NO ** 3rd-Deriv 1.08418738e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.32500,9.44353] at 812 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsRu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsRu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsRu.dat") ==> Suspected discontinuity encountered at r=1.34499910e+00 (|T^5| = 2.99448827e+00) ==> Suspected discontinuity encountered at r=1.35499910e+00 (|T^5| = 2.60244390e+00) ==> Suspected discontinuity encountered at r=1.36499910e+00 (|T^5| = 2.26403517e+00) ==> Suspected discontinuity encountered at r=1.37499910e+00 (|T^5| = 1.97162929e+00) ==> Suspected discontinuity encountered at r=1.38499910e+00 (|T^5| = 1.71872216e+00) ==> Suspected discontinuity encountered at r=1.39499910e+00 (|T^5| = 1.49972069e+00) ==> Suspected discontinuity encountered at r=1.40499910e+00 (|T^5| = 1.30984942e+00) ==> Suspected discontinuity encountered at r=1.41499910e+00 (|T^5| = 1.14518267e+00) ==> Suspected discontinuity encountered at r=1.42499910e+00 (|T^5| = 1.00212446e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsRu.dat") ==> Suspected discontinuity encountered at r=1.34499910e+00 (|T^5| = 4.21457776e+01) ==> Suspected discontinuity encountered at r=1.35499910e+00 (|T^5| = 3.64188633e+01) ==> Suspected discontinuity encountered at r=1.36499910e+00 (|T^5| = 3.13886926e+01) ==> Suspected discontinuity encountered at r=1.37499910e+00 (|T^5| = 2.71899632e+01) ==> Suspected discontinuity encountered at r=1.38499910e+00 (|T^5| = 2.35019828e+01) ==> Suspected discontinuity encountered at r=1.39499910e+00 (|T^5| = 2.03766911e+01) ==> Suspected discontinuity encountered at r=1.40499910e+00 (|T^5| = 1.76555992e+01) ==> Suspected discontinuity encountered at r=1.41499910e+00 (|T^5| = 1.53334475e+01) ==> Suspected discontinuity encountered at r=1.42499910e+00 (|T^5| = 1.33422463e+01) ==> Suspected discontinuity encountered at r=1.43499910e+00 (|T^5| = 1.15723750e+01) ==> Suspected discontinuity encountered at r=1.44499910e+00 (|T^5| = 1.01058837e+01) ==> Suspected discontinuity encountered at r=1.45499910e+00 (|T^5| = 8.78272686e+00) ==> Suspected discontinuity encountered at r=1.46499910e+00 (|T^5| = 7.68236863e+00) ==> Suspected discontinuity encountered at r=1.47499910e+00 (|T^5| = 6.68903590e+00) ==> Suspected discontinuity encountered at r=1.48499910e+00 (|T^5| = 5.86142246e+00) ==> Suspected discontinuity encountered at r=1.49499910e+00 (|T^5| = 5.11836291e+00) ==> Suspected discontinuity encountered at r=1.50499910e+00 (|T^5| = 4.47913234e+00) ==> Suspected discontinuity encountered at r=1.51499910e+00 (|T^5| = 3.92816566e+00) ==> Suspected discontinuity encountered at r=1.52499910e+00 (|T^5| = 3.45355804e+00) ==> Suspected discontinuity encountered at r=1.53499910e+00 (|T^5| = 3.01066463e+00) ==> Suspected discontinuity encountered at r=1.54499910e+00 (|T^5| = 2.66530201e+00) ==> Suspected discontinuity encountered at r=1.55499910e+00 (|T^5| = 2.33361594e+00) ==> Suspected discontinuity encountered at r=1.56499910e+00 (|T^5| = 2.05259536e+00) ==> Suspected discontinuity encountered at r=1.57499910e+00 (|T^5| = 1.81185622e+00) ==> Suspected discontinuity encountered at r=1.58499910e+00 (|T^5| = 1.59536504e+00) ==> Suspected discontinuity encountered at r=1.59499910e+00 (|T^5| = 1.40508612e+00) ==> Suspected discontinuity encountered at r=1.60499910e+00 (|T^5| = 1.24333125e+00) ==> Suspected discontinuity encountered at r=1.61499910e+00 (|T^5| = 1.09748784e+00) ----------------------------------------------------------------------------------------------------- DIMER As--S ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.24000210e+00 -4.15549085e+00 31 62 none Cutoff separation: 7.98245500e+00 -5.05590361e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -5.05590361e-13 yes 1st-Deriv 3.05176359e-03 ** NO ** 2nd-Deriv -2.67504170e-03 ** NO ** 3rd-Deriv 2.67909625e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.12000,7.98245] at 687 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsS.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsS.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsS.dat") ==> Suspected discontinuity encountered at r=1.14000105e+00 (|T^5| = 1.36143705e+01) ==> Suspected discontinuity encountered at r=1.15000105e+00 (|T^5| = 1.15393347e+01) ==> Suspected discontinuity encountered at r=1.16000105e+00 (|T^5| = 9.79442848e+00) ==> Suspected discontinuity encountered at r=1.17000105e+00 (|T^5| = 8.32505672e+00) ==> Suspected discontinuity encountered at r=1.18000105e+00 (|T^5| = 7.08583502e+00) ==> Suspected discontinuity encountered at r=1.19000105e+00 (|T^5| = 6.03929372e+00) ==> Suspected discontinuity encountered at r=1.20000105e+00 (|T^5| = 5.15413800e+00) ==> Suspected discontinuity encountered at r=1.21000105e+00 (|T^5| = 4.40447881e+00) ==> Suspected discontinuity encountered at r=1.22000105e+00 (|T^5| = 3.76871655e+00) ==> Suspected discontinuity encountered at r=1.23000105e+00 (|T^5| = 3.22879032e+00) ==> Suspected discontinuity encountered at r=1.24000105e+00 (|T^5| = 2.76967952e+00) ==> Suspected discontinuity encountered at r=1.25000105e+00 (|T^5| = 2.37875323e+00) ==> Suspected discontinuity encountered at r=1.26000105e+00 (|T^5| = 2.04545707e+00) ==> Suspected discontinuity encountered at r=1.27000105e+00 (|T^5| = 1.76098320e+00) ==> Suspected discontinuity encountered at r=1.28000105e+00 (|T^5| = 1.51779856e+00) ==> Suspected discontinuity encountered at r=1.29000105e+00 (|T^5| = 1.30973694e+00) ==> Suspected discontinuity encountered at r=1.30000105e+00 (|T^5| = 1.13146257e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsS.dat") ==> Suspected discontinuity encountered at r=1.14000105e+00 (|T^5| = 2.26139718e+02) ==> Suspected discontinuity encountered at r=1.15000105e+00 (|T^5| = 1.90040234e+02) ==> Suspected discontinuity encountered at r=1.16000105e+00 (|T^5| = 1.59835016e+02) ==> Suspected discontinuity encountered at r=1.17000105e+00 (|T^5| = 1.34810986e+02) ==> Suspected discontinuity encountered at r=1.18000105e+00 (|T^5| = 1.13661386e+02) ==> Suspected discontinuity encountered at r=1.19000105e+00 (|T^5| = 9.61631654e+01) ==> Suspected discontinuity encountered at r=1.20000105e+00 (|T^5| = 8.13156949e+01) ==> Suspected discontinuity encountered at r=1.21000105e+00 (|T^5| = 6.89668137e+01) ==> Suspected discontinuity encountered at r=1.22000105e+00 (|T^5| = 5.85089986e+01) ==> Suspected discontinuity encountered at r=1.23000105e+00 (|T^5| = 4.97078675e+01) ==> Suspected discontinuity encountered at r=1.24000105e+00 (|T^5| = 4.23298248e+01) ==> Suspected discontinuity encountered at r=1.25000105e+00 (|T^5| = 3.60447158e+01) ==> Suspected discontinuity encountered at r=1.26000105e+00 (|T^5| = 3.07508787e+01) ==> Suspected discontinuity encountered at r=1.27000105e+00 (|T^5| = 2.62722714e+01) ==> Suspected discontinuity encountered at r=1.28000105e+00 (|T^5| = 2.24729147e+01) ==> Suspected discontinuity encountered at r=1.29000105e+00 (|T^5| = 1.92277120e+01) ==> Suspected discontinuity encountered at r=1.30000105e+00 (|T^5| = 1.65000513e+01) ==> Suspected discontinuity encountered at r=1.31000105e+00 (|T^5| = 1.41468041e+01) ==> Suspected discontinuity encountered at r=1.32000105e+00 (|T^5| = 1.21718284e+01) ==> Suspected discontinuity encountered at r=1.33000105e+00 (|T^5| = 1.04580453e+01) ==> Suspected discontinuity encountered at r=1.34000105e+00 (|T^5| = 9.01136341e+00) ==> Suspected discontinuity encountered at r=1.35000105e+00 (|T^5| = 7.77063020e+00) ==> Suspected discontinuity encountered at r=1.36000105e+00 (|T^5| = 6.70797908e+00) ==> Suspected discontinuity encountered at r=1.37000105e+00 (|T^5| = 5.79013111e+00) ==> Suspected discontinuity encountered at r=1.38000105e+00 (|T^5| = 5.01270900e+00) ==> Suspected discontinuity encountered at r=1.39000105e+00 (|T^5| = 4.34171796e+00) ==> Suspected discontinuity encountered at r=1.40000105e+00 (|T^5| = 3.76024617e+00) ==> Suspected discontinuity encountered at r=1.41000105e+00 (|T^5| = 3.26096557e+00) ==> Suspected discontinuity encountered at r=1.42000105e+00 (|T^5| = 2.83783356e+00) ==> Suspected discontinuity encountered at r=1.43000105e+00 (|T^5| = 2.46065379e+00) ==> Suspected discontinuity encountered at r=1.44000105e+00 (|T^5| = 2.14560198e+00) ==> Suspected discontinuity encountered at r=1.45000105e+00 (|T^5| = 1.86795140e+00) ==> Suspected discontinuity encountered at r=1.46000105e+00 (|T^5| = 1.62630615e+00) ==> Suspected discontinuity encountered at r=1.47000105e+00 (|T^5| = 1.42212717e+00) ==> Suspected discontinuity encountered at r=1.48000105e+00 (|T^5| = 1.24117903e+00) ==> Suspected discontinuity encountered at r=1.49000105e+00 (|T^5| = 1.08333944e+00) ==> Suspected discontinuity encountered at r=7.95000105e+00 (|T^5| = 6.11331367e+01) ----------------------------------------------------------------------------------------------------- DIMER As--Sb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.58000147e+00 -3.49362449e+00 32 64 none Cutoff separation: 9.19407500e+00 -4.17565938e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -4.17565938e-12 yes 1st-Deriv 2.22757842e-03 ** NO ** 2nd-Deriv -1.69527871e-03 ** NO ** 3rd-Deriv 1.47410124e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.29000,9.19407] at 791 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsSb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsSb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsSb.dat") ==> Suspected discontinuity encountered at r=1.31000074e+00 (|T^5| = 4.48951202e+00) ==> Suspected discontinuity encountered at r=1.32000074e+00 (|T^5| = 3.88721370e+00) ==> Suspected discontinuity encountered at r=1.33000074e+00 (|T^5| = 3.36934772e+00) ==> Suspected discontinuity encountered at r=1.34000074e+00 (|T^5| = 2.92366440e+00) ==> Suspected discontinuity encountered at r=1.35000074e+00 (|T^5| = 2.53948504e+00) ==> Suspected discontinuity encountered at r=1.36000074e+00 (|T^5| = 2.20815006e+00) ==> Suspected discontinuity encountered at r=1.37000074e+00 (|T^5| = 1.92201454e+00) ==> Suspected discontinuity encountered at r=1.38000074e+00 (|T^5| = 1.67454740e+00) ==> Suspected discontinuity encountered at r=1.39000074e+00 (|T^5| = 1.46049933e+00) ==> Suspected discontinuity encountered at r=1.40000074e+00 (|T^5| = 1.27498242e+00) ==> Suspected discontinuity encountered at r=1.41000074e+00 (|T^5| = 1.11412646e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsSb.dat") ==> Suspected discontinuity encountered at r=1.31000074e+00 (|T^5| = 6.49569102e+01) ==> Suspected discontinuity encountered at r=1.32000074e+00 (|T^5| = 5.57631534e+01) ==> Suspected discontinuity encountered at r=1.33000074e+00 (|T^5| = 4.79849401e+01) ==> Suspected discontinuity encountered at r=1.34000074e+00 (|T^5| = 4.13556550e+01) ==> Suspected discontinuity encountered at r=1.35000074e+00 (|T^5| = 3.56112639e+01) ==> Suspected discontinuity encountered at r=1.36000074e+00 (|T^5| = 3.07886402e+01) ==> Suspected discontinuity encountered at r=1.37000074e+00 (|T^5| = 2.65677202e+01) ==> Suspected discontinuity encountered at r=1.38000074e+00 (|T^5| = 2.29847299e+01) ==> Suspected discontinuity encountered at r=1.39000074e+00 (|T^5| = 1.99159069e+01) ==> Suspected discontinuity encountered at r=1.40000074e+00 (|T^5| = 1.72562890e+01) ==> Suspected discontinuity encountered at r=1.41000074e+00 (|T^5| = 1.49706983e+01) ==> Suspected discontinuity encountered at r=1.42000074e+00 (|T^5| = 1.30149502e+01) ==> Suspected discontinuity encountered at r=1.43000074e+00 (|T^5| = 1.12877670e+01) ==> Suspected discontinuity encountered at r=1.44000074e+00 (|T^5| = 9.85122169e+00) ==> Suspected discontinuity encountered at r=1.45000074e+00 (|T^5| = 8.57086624e+00) ==> Suspected discontinuity encountered at r=1.46000074e+00 (|T^5| = 7.46277808e+00) ==> Suspected discontinuity encountered at r=1.47000074e+00 (|T^5| = 6.53293854e+00) ==> Suspected discontinuity encountered at r=1.48000074e+00 (|T^5| = 5.69024689e+00) ==> Suspected discontinuity encountered at r=1.49000074e+00 (|T^5| = 4.97831521e+00) ==> Suspected discontinuity encountered at r=1.50000074e+00 (|T^5| = 4.36302730e+00) ==> Suspected discontinuity encountered at r=1.51000074e+00 (|T^5| = 3.81437706e+00) ==> Suspected discontinuity encountered at r=1.52000074e+00 (|T^5| = 3.34813080e+00) ==> Suspected discontinuity encountered at r=1.53000074e+00 (|T^5| = 2.93226670e+00) ==> Suspected discontinuity encountered at r=1.54000074e+00 (|T^5| = 2.58056886e+00) ==> Suspected discontinuity encountered at r=1.55000074e+00 (|T^5| = 2.26693895e+00) ==> Suspected discontinuity encountered at r=1.56000074e+00 (|T^5| = 1.98837359e+00) ==> Suspected discontinuity encountered at r=1.57000074e+00 (|T^5| = 1.75900324e+00) ==> Suspected discontinuity encountered at r=1.58000074e+00 (|T^5| = 1.54336613e+00) ==> Suspected discontinuity encountered at r=1.59000074e+00 (|T^5| = 1.36167755e+00) ==> Suspected discontinuity encountered at r=1.60000074e+00 (|T^5| = 1.20443470e+00) ==> Suspected discontinuity encountered at r=1.61000074e+00 (|T^5| = 1.05931294e+00) ----------------------------------------------------------------------------------------------------- DIMER As--Sc ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.89000304e+00 -2.55426008e+00 34 68 none Cutoff separation: 1.02987800e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.45394425e-03 ** NO ** 2nd-Deriv -9.87827807e-04 ** NO ** 3rd-Deriv 7.66668077e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.44500,10.29878] at 886 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsSc.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsSc.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsSc.dat") ==> Suspected discontinuity encountered at r=1.46500152e+00 (|T^5| = 1.54055548e+00) ==> Suspected discontinuity encountered at r=1.47500152e+00 (|T^5| = 1.35433675e+00) ==> Suspected discontinuity encountered at r=1.48500152e+00 (|T^5| = 1.19149111e+00) ==> Suspected discontinuity encountered at r=1.49500152e+00 (|T^5| = 1.04924705e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsSc.dat") ==> Suspected discontinuity encountered at r=1.46500152e+00 (|T^5| = 1.99341238e+01) ==> Suspected discontinuity encountered at r=1.47500152e+00 (|T^5| = 1.74089817e+01) ==> Suspected discontinuity encountered at r=1.48500152e+00 (|T^5| = 1.51782984e+01) ==> Suspected discontinuity encountered at r=1.49500152e+00 (|T^5| = 1.33195630e+01) ==> Suspected discontinuity encountered at r=1.50500152e+00 (|T^5| = 1.16373994e+01) ==> Suspected discontinuity encountered at r=1.51500152e+00 (|T^5| = 1.02087829e+01) ==> Suspected discontinuity encountered at r=1.52500152e+00 (|T^5| = 8.94063990e+00) ==> Suspected discontinuity encountered at r=1.53500152e+00 (|T^5| = 7.84669089e+00) ==> Suspected discontinuity encountered at r=1.54500152e+00 (|T^5| = 6.92552034e+00) ==> Suspected discontinuity encountered at r=1.55500152e+00 (|T^5| = 6.04489838e+00) ==> Suspected discontinuity encountered at r=1.56500152e+00 (|T^5| = 5.34258748e+00) ==> Suspected discontinuity encountered at r=1.57500152e+00 (|T^5| = 4.70594166e+00) ==> Suspected discontinuity encountered at r=1.58500152e+00 (|T^5| = 4.14591047e+00) ==> Suspected discontinuity encountered at r=1.59500152e+00 (|T^5| = 3.64518832e+00) ==> Suspected discontinuity encountered at r=1.60500152e+00 (|T^5| = 3.24043338e+00) ==> Suspected discontinuity encountered at r=1.61500152e+00 (|T^5| = 2.83840544e+00) ==> Suspected discontinuity encountered at r=1.62500152e+00 (|T^5| = 2.52638419e+00) ==> Suspected discontinuity encountered at r=1.63500152e+00 (|T^5| = 2.23015934e+00) ==> Suspected discontinuity encountered at r=1.64500152e+00 (|T^5| = 1.97265005e+00) ==> Suspected discontinuity encountered at r=1.65500152e+00 (|T^5| = 1.75169254e+00) ==> Suspected discontinuity encountered at r=1.66500152e+00 (|T^5| = 1.54883629e+00) ==> Suspected discontinuity encountered at r=1.67500152e+00 (|T^5| = 1.37814644e+00) ==> Suspected discontinuity encountered at r=1.68500152e+00 (|T^5| = 1.22302284e+00) ==> Suspected discontinuity encountered at r=1.69500152e+00 (|T^5| = 1.08082864e+00) ==> Suspected discontinuity encountered at r=1.02650015e+01 (|T^5| = 2.05405540e+00) ----------------------------------------------------------------------------------------------------- DIMER As--Se ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.39000232e+00 -3.65856471e+00 33 66 none Cutoff separation: 8.51699500e+00 -8.20568396e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -8.20568396e-12 yes 1st-Deriv 2.51819457e-03 ** NO ** 2nd-Deriv -2.06880253e-03 ** NO ** 3rd-Deriv 1.94190014e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.19500,8.51699] at 733 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsSe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsSe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsSe.dat") ==> Suspected discontinuity encountered at r=1.21500116e+00 (|T^5| = 7.80985708e+00) ==> Suspected discontinuity encountered at r=1.22500116e+00 (|T^5| = 6.68688790e+00) ==> Suspected discontinuity encountered at r=1.23500116e+00 (|T^5| = 5.73264363e+00) ==> Suspected discontinuity encountered at r=1.24500116e+00 (|T^5| = 4.92062645e+00) ==> Suspected discontinuity encountered at r=1.25500116e+00 (|T^5| = 4.22874261e+00) ==> Suspected discontinuity encountered at r=1.26500116e+00 (|T^5| = 3.63853026e+00) ==> Suspected discontinuity encountered at r=1.27500116e+00 (|T^5| = 3.13438068e+00) ==> Suspected discontinuity encountered at r=1.28500116e+00 (|T^5| = 2.70319166e+00) ==> Suspected discontinuity encountered at r=1.29500116e+00 (|T^5| = 2.33400791e+00) ==> Suspected discontinuity encountered at r=1.30500116e+00 (|T^5| = 2.01750451e+00) ==> Suspected discontinuity encountered at r=1.31500116e+00 (|T^5| = 1.74585299e+00) ==> Suspected discontinuity encountered at r=1.32500116e+00 (|T^5| = 1.51239662e+00) ==> Suspected discontinuity encountered at r=1.33500116e+00 (|T^5| = 1.31162642e+00) ==> Suspected discontinuity encountered at r=1.34500116e+00 (|T^5| = 1.13864841e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsSe.dat") ==> Suspected discontinuity encountered at r=1.21500116e+00 (|T^5| = 1.21755707e+02) ==> Suspected discontinuity encountered at r=1.22500116e+00 (|T^5| = 1.03371728e+02) ==> Suspected discontinuity encountered at r=1.23500116e+00 (|T^5| = 8.79176454e+01) ==> Suspected discontinuity encountered at r=1.24500116e+00 (|T^5| = 7.48729412e+01) ==> Suspected discontinuity encountered at r=1.25500116e+00 (|T^5| = 6.37956401e+01) ==> Suspected discontinuity encountered at r=1.26500116e+00 (|T^5| = 5.45087447e+01) ==> Suspected discontinuity encountered at r=1.27500116e+00 (|T^5| = 4.65543437e+01) ==> Suspected discontinuity encountered at r=1.28500116e+00 (|T^5| = 3.98557576e+01) ==> Suspected discontinuity encountered at r=1.29500116e+00 (|T^5| = 3.41463987e+01) ==> Suspected discontinuity encountered at r=1.30500116e+00 (|T^5| = 2.92827614e+01) ==> Suspected discontinuity encountered at r=1.31500116e+00 (|T^5| = 2.51554055e+01) ==> Suspected discontinuity encountered at r=1.32500116e+00 (|T^5| = 2.16324944e+01) ==> Suspected discontinuity encountered at r=1.33500116e+00 (|T^5| = 1.86085499e+01) ==> Suspected discontinuity encountered at r=1.34500116e+00 (|T^5| = 1.60400859e+01) ==> Suspected discontinuity encountered at r=1.35500116e+00 (|T^5| = 1.38489359e+01) ==> Suspected discontinuity encountered at r=1.36500116e+00 (|T^5| = 1.19401549e+01) ==> Suspected discontinuity encountered at r=1.37500116e+00 (|T^5| = 1.03342242e+01) ==> Suspected discontinuity encountered at r=1.38500116e+00 (|T^5| = 8.94806220e+00) ==> Suspected discontinuity encountered at r=1.39500116e+00 (|T^5| = 7.73819434e+00) ==> Suspected discontinuity encountered at r=1.40500116e+00 (|T^5| = 6.72014180e+00) ==> Suspected discontinuity encountered at r=1.41500116e+00 (|T^5| = 5.83731790e+00) ==> Suspected discontinuity encountered at r=1.42500116e+00 (|T^5| = 5.05525136e+00) ==> Suspected discontinuity encountered at r=1.43500116e+00 (|T^5| = 4.42008814e+00) ==> Suspected discontinuity encountered at r=1.44500116e+00 (|T^5| = 3.82840865e+00) ==> Suspected discontinuity encountered at r=1.45500116e+00 (|T^5| = 3.34843842e+00) ==> Suspected discontinuity encountered at r=1.46500116e+00 (|T^5| = 2.91534736e+00) ==> Suspected discontinuity encountered at r=1.47500116e+00 (|T^5| = 2.54642719e+00) ==> Suspected discontinuity encountered at r=1.48500116e+00 (|T^5| = 2.22738841e+00) ==> Suspected discontinuity encountered at r=1.49500116e+00 (|T^5| = 1.94447467e+00) ==> Suspected discontinuity encountered at r=1.50500116e+00 (|T^5| = 1.70524705e+00) ==> Suspected discontinuity encountered at r=1.51500116e+00 (|T^5| = 1.49258383e+00) ==> Suspected discontinuity encountered at r=1.52500116e+00 (|T^5| = 1.31001113e+00) ==> Suspected discontinuity encountered at r=1.53500116e+00 (|T^5| = 1.14875065e+00) ==> Suspected discontinuity encountered at r=1.54500116e+00 (|T^5| = 1.00998232e+00) ==> Suspected discontinuity encountered at r=8.48500116e+00 (|T^5| = 5.27324121e+01) ----------------------------------------------------------------------------------------------------- DIMER As--Sg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.62000040e+00 -4.94110753e+00 32 64 none Cutoff separation: 9.33663000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.10237685e-03 ** NO ** 2nd-Deriv -2.32522668e-03 ** NO ** 3rd-Deriv 1.98988073e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.31000,9.33663] at 803 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsSg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsSg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsSg.dat") ==> Suspected discontinuity encountered at r=1.33000020e+00 (|T^5| = 5.73211037e+00) ==> Suspected discontinuity encountered at r=1.34000020e+00 (|T^5| = 4.97376944e+00) ==> Suspected discontinuity encountered at r=1.35000020e+00 (|T^5| = 4.32036844e+00) ==> Suspected discontinuity encountered at r=1.36000020e+00 (|T^5| = 3.75661390e+00) ==> Suspected discontinuity encountered at r=1.37000020e+00 (|T^5| = 3.26984324e+00) ==> Suspected discontinuity encountered at r=1.38000020e+00 (|T^5| = 2.84888574e+00) ==> Suspected discontinuity encountered at r=1.39000020e+00 (|T^5| = 2.48468829e+00) ==> Suspected discontinuity encountered at r=1.40000020e+00 (|T^5| = 2.16913910e+00) ==> Suspected discontinuity encountered at r=1.41000020e+00 (|T^5| = 1.89543061e+00) ==> Suspected discontinuity encountered at r=1.42000020e+00 (|T^5| = 1.65790910e+00) ==> Suspected discontinuity encountered at r=1.43000020e+00 (|T^5| = 1.45145987e+00) ==> Suspected discontinuity encountered at r=1.44000020e+00 (|T^5| = 1.27189621e+00) ==> Suspected discontinuity encountered at r=1.45000020e+00 (|T^5| = 1.11559469e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsSg.dat") ==> Suspected discontinuity encountered at r=1.33000020e+00 (|T^5| = 8.17433436e+01) ==> Suspected discontinuity encountered at r=1.34000020e+00 (|T^5| = 7.02339298e+01) ==> Suspected discontinuity encountered at r=1.35000020e+00 (|T^5| = 6.06740861e+01) ==> Suspected discontinuity encountered at r=1.36000020e+00 (|T^5| = 5.23083058e+01) ==> Suspected discontinuity encountered at r=1.37000020e+00 (|T^5| = 4.52403208e+01) ==> Suspected discontinuity encountered at r=1.38000020e+00 (|T^5| = 3.90849760e+01) ==> Suspected discontinuity encountered at r=1.39000020e+00 (|T^5| = 3.38806437e+01) ==> Suspected discontinuity encountered at r=1.40000020e+00 (|T^5| = 2.93940428e+01) ==> Suspected discontinuity encountered at r=1.41000020e+00 (|T^5| = 2.53990579e+01) ==> Suspected discontinuity encountered at r=1.42000020e+00 (|T^5| = 2.21885751e+01) ==> Suspected discontinuity encountered at r=1.43000020e+00 (|T^5| = 1.92028939e+01) ==> Suspected discontinuity encountered at r=1.44000020e+00 (|T^5| = 1.67446103e+01) ==> Suspected discontinuity encountered at r=1.45000020e+00 (|T^5| = 1.45806052e+01) ==> Suspected discontinuity encountered at r=1.46000020e+00 (|T^5| = 1.27149356e+01) ==> Suspected discontinuity encountered at r=1.47000020e+00 (|T^5| = 1.10957956e+01) ==> Suspected discontinuity encountered at r=1.48000020e+00 (|T^5| = 9.67682647e+00) ==> Suspected discontinuity encountered at r=1.49000020e+00 (|T^5| = 8.49715899e+00) ==> Suspected discontinuity encountered at r=1.50000020e+00 (|T^5| = 7.39646307e+00) ==> Suspected discontinuity encountered at r=1.51000020e+00 (|T^5| = 6.49468442e+00) ==> Suspected discontinuity encountered at r=1.52000020e+00 (|T^5| = 5.70016719e+00) ==> Suspected discontinuity encountered at r=1.53000020e+00 (|T^5| = 4.99332751e+00) ==> Suspected discontinuity encountered at r=1.54000020e+00 (|T^5| = 4.38214742e+00) ==> Suspected discontinuity encountered at r=1.55000020e+00 (|T^5| = 3.85613647e+00) ==> Suspected discontinuity encountered at r=1.56000020e+00 (|T^5| = 3.39304048e+00) ==> Suspected discontinuity encountered at r=1.57000020e+00 (|T^5| = 2.98204748e+00) ==> Suspected discontinuity encountered at r=1.58000020e+00 (|T^5| = 2.62796729e+00) ==> Suspected discontinuity encountered at r=1.59000020e+00 (|T^5| = 2.32493885e+00) ==> Suspected discontinuity encountered at r=1.60000020e+00 (|T^5| = 2.03628434e+00) ==> Suspected discontinuity encountered at r=1.61000020e+00 (|T^5| = 1.81453695e+00) ==> Suspected discontinuity encountered at r=1.62000020e+00 (|T^5| = 1.59451966e+00) ==> Suspected discontinuity encountered at r=1.63000020e+00 (|T^5| = 1.40865329e+00) ==> Suspected discontinuity encountered at r=1.64000020e+00 (|T^5| = 1.25356265e+00) ==> Suspected discontinuity encountered at r=1.65000020e+00 (|T^5| = 1.10670674e+00) ----------------------------------------------------------------------------------------------------- DIMER As--Si ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.30000331e+00 -3.54195106e+00 32 64 none Cutoff separation: 8.19627000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.53333548e-03 ** NO ** 2nd-Deriv -2.16290825e-03 ** NO ** 3rd-Deriv 2.10860201e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.15000,8.19627] at 705 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsSi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsSi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsSi.dat") ==> Suspected discontinuity encountered at r=1.17000165e+00 (|T^5| = 9.74607853e+00) ==> Suspected discontinuity encountered at r=1.18000165e+00 (|T^5| = 8.29542963e+00) ==> Suspected discontinuity encountered at r=1.19000165e+00 (|T^5| = 7.07022294e+00) ==> Suspected discontinuity encountered at r=1.20000165e+00 (|T^5| = 6.03405564e+00) ==> Suspected discontinuity encountered at r=1.21000165e+00 (|T^5| = 5.15649026e+00) ==> Suspected discontinuity encountered at r=1.22000165e+00 (|T^5| = 4.41215737e+00) ==> Suspected discontinuity encountered at r=1.23000165e+00 (|T^5| = 3.78015708e+00) ==> Suspected discontinuity encountered at r=1.24000165e+00 (|T^5| = 3.24261206e+00) ==> Suspected discontinuity encountered at r=1.25000165e+00 (|T^5| = 2.78501011e+00) ==> Suspected discontinuity encountered at r=1.26000165e+00 (|T^5| = 2.39479687e+00) ==> Suspected discontinuity encountered at r=1.27000165e+00 (|T^5| = 2.06177265e+00) ==> Suspected discontinuity encountered at r=1.28000165e+00 (|T^5| = 1.77705745e+00) ==> Suspected discontinuity encountered at r=1.29000165e+00 (|T^5| = 1.53350008e+00) ==> Suspected discontinuity encountered at r=1.30000165e+00 (|T^5| = 1.32474785e+00) ==> Suspected discontinuity encountered at r=1.31000165e+00 (|T^5| = 1.14575141e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsSi.dat") ==> Suspected discontinuity encountered at r=1.17000165e+00 (|T^5| = 1.57744151e+02) ==> Suspected discontinuity encountered at r=1.18000165e+00 (|T^5| = 1.33129378e+02) ==> Suspected discontinuity encountered at r=1.19000165e+00 (|T^5| = 1.12518106e+02) ==> Suspected discontinuity encountered at r=1.20000165e+00 (|T^5| = 9.52301895e+01) ==> Suspected discontinuity encountered at r=1.21000165e+00 (|T^5| = 8.07123812e+01) ==> Suspected discontinuity encountered at r=1.22000165e+00 (|T^5| = 6.84868273e+01) ==> Suspected discontinuity encountered at r=1.23000165e+00 (|T^5| = 5.82393809e+01) ==> Suspected discontinuity encountered at r=1.24000165e+00 (|T^5| = 4.94928913e+01) ==> Suspected discontinuity encountered at r=1.25000165e+00 (|T^5| = 4.22494678e+01) ==> Suspected discontinuity encountered at r=1.26000165e+00 (|T^5| = 3.59610397e+01) ==> Suspected discontinuity encountered at r=1.27000165e+00 (|T^5| = 3.07910387e+01) ==> Suspected discontinuity encountered at r=1.28000165e+00 (|T^5| = 2.62812411e+01) ==> Suspected discontinuity encountered at r=1.29000165e+00 (|T^5| = 2.25286364e+01) ==> Suspected discontinuity encountered at r=1.30000165e+00 (|T^5| = 1.93031309e+01) ==> Suspected discontinuity encountered at r=1.31000165e+00 (|T^5| = 1.65789350e+01) ==> Suspected discontinuity encountered at r=1.32000165e+00 (|T^5| = 1.42390289e+01) ==> Suspected discontinuity encountered at r=1.33000165e+00 (|T^5| = 1.22405188e+01) ==> Suspected discontinuity encountered at r=1.34000165e+00 (|T^5| = 1.05646707e+01) ==> Suspected discontinuity encountered at r=1.35000165e+00 (|T^5| = 9.08722519e+00) ==> Suspected discontinuity encountered at r=1.36000165e+00 (|T^5| = 7.85273120e+00) ==> Suspected discontinuity encountered at r=1.37000165e+00 (|T^5| = 6.78616422e+00) ==> Suspected discontinuity encountered at r=1.38000165e+00 (|T^5| = 5.86567947e+00) ==> Suspected discontinuity encountered at r=1.39000165e+00 (|T^5| = 5.08201814e+00) ==> Suspected discontinuity encountered at r=1.40000165e+00 (|T^5| = 4.40514986e+00) ==> Suspected discontinuity encountered at r=1.41000165e+00 (|T^5| = 3.81691438e+00) ==> Suspected discontinuity encountered at r=1.42000165e+00 (|T^5| = 3.32342949e+00) ==> Suspected discontinuity encountered at r=1.43000165e+00 (|T^5| = 2.88039847e+00) ==> Suspected discontinuity encountered at r=1.44000165e+00 (|T^5| = 2.51452216e+00) ==> Suspected discontinuity encountered at r=1.45000165e+00 (|T^5| = 2.18386651e+00) ==> Suspected discontinuity encountered at r=1.46000165e+00 (|T^5| = 1.90774133e+00) ==> Suspected discontinuity encountered at r=1.47000165e+00 (|T^5| = 1.66384614e+00) ==> Suspected discontinuity encountered at r=1.48000165e+00 (|T^5| = 1.45118292e+00) ==> Suspected discontinuity encountered at r=1.49000165e+00 (|T^5| = 1.27402313e+00) ==> Suspected discontinuity encountered at r=1.50000165e+00 (|T^5| = 1.10842180e+00) ----------------------------------------------------------------------------------------------------- DIMER As--Sm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.17000120e+00 -1.43511793e+00 33 66 none Cutoff separation: 1.12965800e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 7.44746638e-04 ** NO ** 2nd-Deriv -4.61299232e-04 ** NO ** 3rd-Deriv 3.26379136e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.58500,11.29658] at 972 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsSm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsSm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsSm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsSm.dat") ==> Suspected discontinuity encountered at r=1.60500060e+00 (|T^5| = 5.49433878e+00) ==> Suspected discontinuity encountered at r=1.61500060e+00 (|T^5| = 4.88010789e+00) ==> Suspected discontinuity encountered at r=1.62500060e+00 (|T^5| = 4.28171156e+00) ==> Suspected discontinuity encountered at r=1.63500060e+00 (|T^5| = 3.80585378e+00) ==> Suspected discontinuity encountered at r=1.64500060e+00 (|T^5| = 3.37141889e+00) ==> Suspected discontinuity encountered at r=1.65500060e+00 (|T^5| = 2.97991493e+00) ==> Suspected discontinuity encountered at r=1.66500060e+00 (|T^5| = 2.64850873e+00) ==> Suspected discontinuity encountered at r=1.67500060e+00 (|T^5| = 2.34393523e+00) ==> Suspected discontinuity encountered at r=1.68500060e+00 (|T^5| = 2.08606165e+00) ==> Suspected discontinuity encountered at r=1.69500060e+00 (|T^5| = 1.84478987e+00) ==> Suspected discontinuity encountered at r=1.70500060e+00 (|T^5| = 1.67517556e+00) ==> Suspected discontinuity encountered at r=1.71500060e+00 (|T^5| = 1.44343585e+00) ==> Suspected discontinuity encountered at r=1.72500060e+00 (|T^5| = 1.30481160e+00) ==> Suspected discontinuity encountered at r=1.73500060e+00 (|T^5| = 1.16419935e+00) ==> Suspected discontinuity encountered at r=1.74500060e+00 (|T^5| = 1.04843478e+00) ==> Suspected discontinuity encountered at r=1.12650006e+01 (|T^5| = 8.93573606e+00) ----------------------------------------------------------------------------------------------------- DIMER As--Sn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.58000147e+00 -2.74068942e+00 32 64 none Cutoff separation: 9.19407501e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.74749628e-03 ** NO ** 2nd-Deriv -1.32995639e-03 ** NO ** 3rd-Deriv 1.15555602e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.29000,9.19408] at 791 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsSn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsSn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsSn.dat") ==> Suspected discontinuity encountered at r=1.31000073e+00 (|T^5| = 3.52188727e+00) ==> Suspected discontinuity encountered at r=1.32000073e+00 (|T^5| = 3.04949814e+00) ==> Suspected discontinuity encountered at r=1.33000073e+00 (|T^5| = 2.64318229e+00) ==> Suspected discontinuity encountered at r=1.34000073e+00 (|T^5| = 2.29355525e+00) ==> Suspected discontinuity encountered at r=1.35000073e+00 (|T^5| = 1.99219630e+00) ==> Suspected discontinuity encountered at r=1.36000073e+00 (|T^5| = 1.73225969e+00) ==> Suspected discontinuity encountered at r=1.37000073e+00 (|T^5| = 1.50775789e+00) ==> Suspected discontinuity encountered at r=1.38000073e+00 (|T^5| = 1.31369961e+00) ==> Suspected discontinuity encountered at r=1.39000073e+00 (|T^5| = 1.14570412e+00) ==> Suspected discontinuity encountered at r=1.40000073e+00 (|T^5| = 1.00021149e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsSn.dat") ==> Suspected discontinuity encountered at r=1.31000073e+00 (|T^5| = 5.09227059e+01) ==> Suspected discontinuity encountered at r=1.32000073e+00 (|T^5| = 4.37709406e+01) ==> Suspected discontinuity encountered at r=1.33000073e+00 (|T^5| = 3.76497121e+01) ==> Suspected discontinuity encountered at r=1.34000073e+00 (|T^5| = 3.24128872e+01) ==> Suspected discontinuity encountered at r=1.35000073e+00 (|T^5| = 2.79791792e+01) ==> Suspected discontinuity encountered at r=1.36000073e+00 (|T^5| = 2.41034368e+01) ==> Suspected discontinuity encountered at r=1.37000073e+00 (|T^5| = 2.08842064e+01) ==> Suspected discontinuity encountered at r=1.38000073e+00 (|T^5| = 1.80057196e+01) ==> Suspected discontinuity encountered at r=1.39000073e+00 (|T^5| = 1.56348962e+01) ==> Suspected discontinuity encountered at r=1.40000073e+00 (|T^5| = 1.35395954e+01) ==> Suspected discontinuity encountered at r=1.41000073e+00 (|T^5| = 1.17322656e+01) ==> Suspected discontinuity encountered at r=1.42000073e+00 (|T^5| = 1.02207502e+01) ==> Suspected discontinuity encountered at r=1.43000073e+00 (|T^5| = 8.84811437e+00) ==> Suspected discontinuity encountered at r=1.44000073e+00 (|T^5| = 7.73520137e+00) ==> Suspected discontinuity encountered at r=1.45000073e+00 (|T^5| = 6.71637745e+00) ==> Suspected discontinuity encountered at r=1.46000073e+00 (|T^5| = 5.86296752e+00) ==> Suspected discontinuity encountered at r=1.47000073e+00 (|T^5| = 5.11425161e+00) ==> Suspected discontinuity encountered at r=1.48000073e+00 (|T^5| = 4.47349680e+00) ==> Suspected discontinuity encountered at r=1.49000073e+00 (|T^5| = 3.89987464e+00) ==> Suspected discontinuity encountered at r=1.50000073e+00 (|T^5| = 3.42373121e+00) ==> Suspected discontinuity encountered at r=1.51000073e+00 (|T^5| = 2.99600044e+00) ==> Suspected discontinuity encountered at r=1.52000073e+00 (|T^5| = 2.61749650e+00) ==> Suspected discontinuity encountered at r=1.53000073e+00 (|T^5| = 2.31251245e+00) ==> Suspected discontinuity encountered at r=1.54000073e+00 (|T^5| = 2.01563939e+00) ==> Suspected discontinuity encountered at r=1.55000073e+00 (|T^5| = 1.77984710e+00) ==> Suspected discontinuity encountered at r=1.56000073e+00 (|T^5| = 1.56350743e+00) ==> Suspected discontinuity encountered at r=1.57000073e+00 (|T^5| = 1.37479091e+00) ==> Suspected discontinuity encountered at r=1.58000073e+00 (|T^5| = 1.21426885e+00) ==> Suspected discontinuity encountered at r=1.59000073e+00 (|T^5| = 1.06744185e+00) ----------------------------------------------------------------------------------------------------- DIMER As--Sr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.14000340e+00 -7.27520893e-01 33 66 none Cutoff separation: 1.11896800e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.81149935e-04 ** NO ** 2nd-Deriv -2.38340976e-04 ** NO ** 3rd-Deriv 1.70267256e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.57000,11.18968] at 962 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsSr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsSr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsSr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsSr.dat") ==> Suspected discontinuity encountered at r=1.59000170e+00 (|T^5| = 3.00284913e+00) ==> Suspected discontinuity encountered at r=1.60000170e+00 (|T^5| = 2.64437315e+00) ==> Suspected discontinuity encountered at r=1.61000170e+00 (|T^5| = 2.34309562e+00) ==> Suspected discontinuity encountered at r=1.62000170e+00 (|T^5| = 2.06395896e+00) ==> Suspected discontinuity encountered at r=1.63000170e+00 (|T^5| = 1.82881488e+00) ==> Suspected discontinuity encountered at r=1.64000170e+00 (|T^5| = 1.61863231e+00) ==> Suspected discontinuity encountered at r=1.65000170e+00 (|T^5| = 1.43337194e+00) ==> Suspected discontinuity encountered at r=1.66000170e+00 (|T^5| = 1.26793252e+00) ==> Suspected discontinuity encountered at r=1.67000170e+00 (|T^5| = 1.13091307e+00) ----------------------------------------------------------------------------------------------------- DIMER As--Ta ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.89000304e+00 -3.97771813e+00 34 68 none Cutoff separation: 1.02987800e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.26420968e-03 ** NO ** 2nd-Deriv -1.53833222e-03 ** NO ** 3rd-Deriv 1.19392287e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.44500,10.29878] at 886 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsTa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsTa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsTa.dat") ==> Suspected discontinuity encountered at r=1.46500152e+00 (|T^5| = 2.39909969e+00) ==> Suspected discontinuity encountered at r=1.47500152e+00 (|T^5| = 2.10909214e+00) ==> Suspected discontinuity encountered at r=1.48500152e+00 (|T^5| = 1.85548621e+00) ==> Suspected discontinuity encountered at r=1.49500152e+00 (|T^5| = 1.63398757e+00) ==> Suspected discontinuity encountered at r=1.50500152e+00 (|T^5| = 1.44005874e+00) ==> Suspected discontinuity encountered at r=1.51500152e+00 (|T^5| = 1.27017999e+00) ==> Suspected discontinuity encountered at r=1.52500152e+00 (|T^5| = 1.12132481e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsTa.dat") ==> Suspected discontinuity encountered at r=1.46500152e+00 (|T^5| = 3.10452960e+01) ==> Suspected discontinuity encountered at r=1.47500152e+00 (|T^5| = 2.71129970e+01) ==> Suspected discontinuity encountered at r=1.48500152e+00 (|T^5| = 2.36390444e+01) ==> Suspected discontinuity encountered at r=1.49500152e+00 (|T^5| = 2.07353949e+01) ==> Suspected discontinuity encountered at r=1.50500152e+00 (|T^5| = 1.81306174e+01) ==> Suspected discontinuity encountered at r=1.51500152e+00 (|T^5| = 1.58914548e+01) ==> Suspected discontinuity encountered at r=1.52500152e+00 (|T^5| = 1.39253331e+01) ==> Suspected discontinuity encountered at r=1.53500152e+00 (|T^5| = 1.22250543e+01) ==> Suspected discontinuity encountered at r=1.54500152e+00 (|T^5| = 1.07753297e+01) ==> Suspected discontinuity encountered at r=1.55500152e+00 (|T^5| = 9.42070033e+00) ==> Suspected discontinuity encountered at r=1.56500152e+00 (|T^5| = 8.31630598e+00) ==> Suspected discontinuity encountered at r=1.57500152e+00 (|T^5| = 7.33237082e+00) ==> Suspected discontinuity encountered at r=1.58500152e+00 (|T^5| = 6.45133021e+00) ==> Suspected discontinuity encountered at r=1.59500152e+00 (|T^5| = 5.68089094e+00) ==> Suspected discontinuity encountered at r=1.60500152e+00 (|T^5| = 5.04445097e+00) ==> Suspected discontinuity encountered at r=1.61500152e+00 (|T^5| = 4.41989732e+00) ==> Suspected discontinuity encountered at r=1.62500152e+00 (|T^5| = 3.93430658e+00) ==> Suspected discontinuity encountered at r=1.63500152e+00 (|T^5| = 3.47517154e+00) ==> Suspected discontinuity encountered at r=1.64500152e+00 (|T^5| = 3.06904733e+00) ==> Suspected discontinuity encountered at r=1.65500152e+00 (|T^5| = 2.72921038e+00) ==> Suspected discontinuity encountered at r=1.66500152e+00 (|T^5| = 2.41241055e+00) ==> Suspected discontinuity encountered at r=1.67500152e+00 (|T^5| = 2.14518681e+00) ==> Suspected discontinuity encountered at r=1.68500152e+00 (|T^5| = 1.90588055e+00) ==> Suspected discontinuity encountered at r=1.69500152e+00 (|T^5| = 1.68126865e+00) ==> Suspected discontinuity encountered at r=1.70500152e+00 (|T^5| = 1.52687632e+00) ==> Suspected discontinuity encountered at r=1.71500152e+00 (|T^5| = 1.32507109e+00) ==> Suspected discontinuity encountered at r=1.72500152e+00 (|T^5| = 1.18727802e+00) ==> Suspected discontinuity encountered at r=1.73500152e+00 (|T^5| = 1.06804260e+00) ==> Suspected discontinuity encountered at r=1.02650015e+01 (|T^5| = 3.19875548e+00) ----------------------------------------------------------------------------------------------------- DIMER As--Tb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.13000226e+00 -2.35223306e+00 33 66 none Cutoff separation: 1.11540300e+01 -5.42377254e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -5.42377254e-12 yes 1st-Deriv 1.23628602e-03 ** NO ** 2nd-Deriv -7.75538381e-04 ** NO ** 3rd-Deriv 5.55860379e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.56500,11.15403] at 959 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsTb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsTb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsTb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsTb.dat") ==> Suspected discontinuity encountered at r=1.58500113e+00 (|T^5| = 9.95518020e+00) ==> Suspected discontinuity encountered at r=1.59500113e+00 (|T^5| = 8.79744888e+00) ==> Suspected discontinuity encountered at r=1.60500113e+00 (|T^5| = 7.71531450e+00) ==> Suspected discontinuity encountered at r=1.61500113e+00 (|T^5| = 6.84489502e+00) ==> Suspected discontinuity encountered at r=1.62500113e+00 (|T^5| = 6.05830663e+00) ==> Suspected discontinuity encountered at r=1.63500113e+00 (|T^5| = 5.33964539e+00) ==> Suspected discontinuity encountered at r=1.64500113e+00 (|T^5| = 4.75032745e+00) ==> Suspected discontinuity encountered at r=1.65500113e+00 (|T^5| = 4.19105028e+00) ==> Suspected discontinuity encountered at r=1.66500113e+00 (|T^5| = 3.71800507e+00) ==> Suspected discontinuity encountered at r=1.67500113e+00 (|T^5| = 3.32065625e+00) ==> Suspected discontinuity encountered at r=1.68500113e+00 (|T^5| = 2.91868613e+00) ==> Suspected discontinuity encountered at r=1.69500113e+00 (|T^5| = 2.59762736e+00) ==> Suspected discontinuity encountered at r=1.70500113e+00 (|T^5| = 2.35995216e+00) ==> Suspected discontinuity encountered at r=1.71500113e+00 (|T^5| = 2.03631460e+00) ==> Suspected discontinuity encountered at r=1.72500113e+00 (|T^5| = 1.82707453e+00) ==> Suspected discontinuity encountered at r=1.73500113e+00 (|T^5| = 1.64683398e+00) ==> Suspected discontinuity encountered at r=1.74500113e+00 (|T^5| = 1.46547125e+00) ==> Suspected discontinuity encountered at r=1.75500113e+00 (|T^5| = 1.29363430e+00) ==> Suspected discontinuity encountered at r=1.76500113e+00 (|T^5| = 1.16521406e+00) ==> Suspected discontinuity encountered at r=1.77500113e+00 (|T^5| = 1.04722865e+00) ----------------------------------------------------------------------------------------------------- DIMER As--Tc ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.65999933e+00 -3.65576584e+00 32 64 none Cutoff separation: 9.47918001e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.26081584e-03 ** NO ** 2nd-Deriv -1.66886652e-03 ** NO ** 3rd-Deriv 1.40651684e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.33000,9.47918] at 815 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsTc.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsTc.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsTc.dat") ==> Suspected discontinuity encountered at r=1.34999967e+00 (|T^5| = 3.83423261e+00) ==> Suspected discontinuity encountered at r=1.35999967e+00 (|T^5| = 3.33392988e+00) ==> Suspected discontinuity encountered at r=1.36999967e+00 (|T^5| = 2.90185320e+00) ==> Suspected discontinuity encountered at r=1.37999967e+00 (|T^5| = 2.52840922e+00) ==> Suspected discontinuity encountered at r=1.38999967e+00 (|T^5| = 2.20509082e+00) ==> Suspected discontinuity encountered at r=1.39999967e+00 (|T^5| = 1.92510682e+00) ==> Suspected discontinuity encountered at r=1.40999967e+00 (|T^5| = 1.68215987e+00) ==> Suspected discontinuity encountered at r=1.41999967e+00 (|T^5| = 1.47143752e+00) ==> Suspected discontinuity encountered at r=1.42999967e+00 (|T^5| = 1.28812462e+00) ==> Suspected discontinuity encountered at r=1.43999967e+00 (|T^5| = 1.12885846e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsTc.dat") ==> Suspected discontinuity encountered at r=1.34999967e+00 (|T^5| = 5.37386247e+01) ==> Suspected discontinuity encountered at r=1.35999967e+00 (|T^5| = 4.64815871e+01) ==> Suspected discontinuity encountered at r=1.36999967e+00 (|T^5| = 4.01093695e+01) ==> Suspected discontinuity encountered at r=1.37999967e+00 (|T^5| = 3.47234648e+01) ==> Suspected discontinuity encountered at r=1.38999967e+00 (|T^5| = 3.00629521e+01) ==> Suspected discontinuity encountered at r=1.39999967e+00 (|T^5| = 2.60275412e+01) ==> Suspected discontinuity encountered at r=1.40999967e+00 (|T^5| = 2.26383727e+01) ==> Suspected discontinuity encountered at r=1.41999967e+00 (|T^5| = 1.95971110e+01) ==> Suspected discontinuity encountered at r=1.42999967e+00 (|T^5| = 1.71161048e+01) ==> Suspected discontinuity encountered at r=1.43999967e+00 (|T^5| = 1.48145477e+01) ==> Suspected discontinuity encountered at r=1.44999967e+00 (|T^5| = 1.29503815e+01) ==> Suspected discontinuity encountered at r=1.45999967e+00 (|T^5| = 1.13018021e+01) ==> Suspected discontinuity encountered at r=1.46999967e+00 (|T^5| = 9.82252474e+00) ==> Suspected discontinuity encountered at r=1.47999967e+00 (|T^5| = 8.60844266e+00) ==> Suspected discontinuity encountered at r=1.48999967e+00 (|T^5| = 7.52119894e+00) ==> Suspected discontinuity encountered at r=1.49999967e+00 (|T^5| = 6.58204509e+00) ==> Suspected discontinuity encountered at r=1.50999967e+00 (|T^5| = 5.75726272e+00) ==> Suspected discontinuity encountered at r=1.51999967e+00 (|T^5| = 5.05927013e+00) ==> Suspected discontinuity encountered at r=1.52999967e+00 (|T^5| = 4.42519401e+00) ==> Suspected discontinuity encountered at r=1.53999967e+00 (|T^5| = 3.90300408e+00) ==> Suspected discontinuity encountered at r=1.54999967e+00 (|T^5| = 3.40800189e+00) ==> Suspected discontinuity encountered at r=1.55999967e+00 (|T^5| = 3.02260069e+00) ==> Suspected discontinuity encountered at r=1.56999967e+00 (|T^5| = 2.63925224e+00) ==> Suspected discontinuity encountered at r=1.57999967e+00 (|T^5| = 2.33719294e+00) ==> Suspected discontinuity encountered at r=1.58999967e+00 (|T^5| = 2.05715537e+00) ==> Suspected discontinuity encountered at r=1.59999967e+00 (|T^5| = 1.81756693e+00) ==> Suspected discontinuity encountered at r=1.60999967e+00 (|T^5| = 1.59928668e+00) ==> Suspected discontinuity encountered at r=1.61999967e+00 (|T^5| = 1.42217199e+00) ==> Suspected discontinuity encountered at r=1.62999967e+00 (|T^5| = 1.24805027e+00) ==> Suspected discontinuity encountered at r=1.63999967e+00 (|T^5| = 1.11373295e+00) ----------------------------------------------------------------------------------------------------- DIMER As--Te ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.57000033e+00 -3.22475924e+00 32 64 none Cutoff separation: 9.15844000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.06413933e-03 ** NO ** 2nd-Deriv -1.57711805e-03 ** NO ** 3rd-Deriv 1.37605192e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.28500,9.15844] at 788 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsTe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsTe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsTe.dat") ==> Suspected discontinuity encountered at r=1.30500016e+00 (|T^5| = 4.25238522e+00) ==> Suspected discontinuity encountered at r=1.31500016e+00 (|T^5| = 3.67988014e+00) ==> Suspected discontinuity encountered at r=1.32500016e+00 (|T^5| = 3.18791839e+00) ==> Suspected discontinuity encountered at r=1.33500016e+00 (|T^5| = 2.76473474e+00) ==> Suspected discontinuity encountered at r=1.34500016e+00 (|T^5| = 2.40021927e+00) ==> Suspected discontinuity encountered at r=1.35500016e+00 (|T^5| = 2.08596278e+00) ==> Suspected discontinuity encountered at r=1.36500016e+00 (|T^5| = 1.81470447e+00) ==> Suspected discontinuity encountered at r=1.37500016e+00 (|T^5| = 1.58033072e+00) ==> Suspected discontinuity encountered at r=1.38500016e+00 (|T^5| = 1.37756782e+00) ==> Suspected discontinuity encountered at r=1.39500016e+00 (|T^5| = 1.20206081e+00) ==> Suspected discontinuity encountered at r=1.40500016e+00 (|T^5| = 1.04985384e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsTe.dat") ==> Suspected discontinuity encountered at r=1.30500016e+00 (|T^5| = 6.17147722e+01) ==> Suspected discontinuity encountered at r=1.31500016e+00 (|T^5| = 5.30084680e+01) ==> Suspected discontinuity encountered at r=1.32500016e+00 (|T^5| = 4.55614343e+01) ==> Suspected discontinuity encountered at r=1.33500016e+00 (|T^5| = 3.92639162e+01) ==> Suspected discontinuity encountered at r=1.34500016e+00 (|T^5| = 3.37865060e+01) ==> Suspected discontinuity encountered at r=1.35500016e+00 (|T^5| = 2.91709203e+01) ==> Suspected discontinuity encountered at r=1.36500016e+00 (|T^5| = 2.51896467e+01) ==> Suspected discontinuity encountered at r=1.37500016e+00 (|T^5| = 2.17807485e+01) ==> Suspected discontinuity encountered at r=1.38500016e+00 (|T^5| = 1.88309044e+01) ==> Suspected discontinuity encountered at r=1.39500016e+00 (|T^5| = 1.63511473e+01) ==> Suspected discontinuity encountered at r=1.40500016e+00 (|T^5| = 1.41378205e+01) ==> Suspected discontinuity encountered at r=1.41500016e+00 (|T^5| = 1.23021824e+01) ==> Suspected discontinuity encountered at r=1.42500016e+00 (|T^5| = 1.06807780e+01) ==> Suspected discontinuity encountered at r=1.43500016e+00 (|T^5| = 9.28692308e+00) ==> Suspected discontinuity encountered at r=1.44500016e+00 (|T^5| = 8.09526751e+00) ==> Suspected discontinuity encountered at r=1.45500016e+00 (|T^5| = 7.04201512e+00) ==> Suspected discontinuity encountered at r=1.46500016e+00 (|T^5| = 6.15379275e+00) ==> Suspected discontinuity encountered at r=1.47500016e+00 (|T^5| = 5.37092940e+00) ==> Suspected discontinuity encountered at r=1.48500016e+00 (|T^5| = 4.68362155e+00) ==> Suspected discontinuity encountered at r=1.49500016e+00 (|T^5| = 4.11353706e+00) ==> Suspected discontinuity encountered at r=1.50500016e+00 (|T^5| = 3.58452272e+00) ==> Suspected discontinuity encountered at r=1.51500016e+00 (|T^5| = 3.15531050e+00) ==> Suspected discontinuity encountered at r=1.52500016e+00 (|T^5| = 2.75599682e+00) ==> Suspected discontinuity encountered at r=1.53500016e+00 (|T^5| = 2.42717305e+00) ==> Suspected discontinuity encountered at r=1.54500016e+00 (|T^5| = 2.12367392e+00) ==> Suspected discontinuity encountered at r=1.55500016e+00 (|T^5| = 1.87822790e+00) ==> Suspected discontinuity encountered at r=1.56500016e+00 (|T^5| = 1.64167349e+00) ==> Suspected discontinuity encountered at r=1.57500016e+00 (|T^5| = 1.45289336e+00) ==> Suspected discontinuity encountered at r=1.58500016e+00 (|T^5| = 1.27895206e+00) ==> Suspected discontinuity encountered at r=1.59500016e+00 (|T^5| = 1.12531512e+00) ==> Suspected discontinuity encountered at r=9.12500016e+00 (|T^5| = 8.92697776e+00) ----------------------------------------------------------------------------------------------------- DIMER As--Th ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.24999907e+00 -3.02351736e+00 33 67 none Cutoff separation: 1.15816800e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.53039747e-03 ** NO ** 2nd-Deriv -9.24598918e-04 ** NO ** 3rd-Deriv 6.38073031e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.62500,11.58168] at 996 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsTh.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsTh.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsTh.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsTh.dat") ==> Suspected discontinuity encountered at r=1.64499954e+00 (|T^5| = 9.59111956e+00) ==> Suspected discontinuity encountered at r=1.65499954e+00 (|T^5| = 8.45976067e+00) ==> Suspected discontinuity encountered at r=1.66499954e+00 (|T^5| = 7.52792273e+00) ==> Suspected discontinuity encountered at r=1.67499954e+00 (|T^5| = 6.66621850e+00) ==> Suspected discontinuity encountered at r=1.68499954e+00 (|T^5| = 5.92384012e+00) ==> Suspected discontinuity encountered at r=1.69499954e+00 (|T^5| = 5.23761556e+00) ==> Suspected discontinuity encountered at r=1.70499954e+00 (|T^5| = 4.76219714e+00) ==> Suspected discontinuity encountered at r=1.71499954e+00 (|T^5| = 4.11748222e+00) ==> Suspected discontinuity encountered at r=1.72499954e+00 (|T^5| = 3.67170427e+00) ==> Suspected discontinuity encountered at r=1.73499954e+00 (|T^5| = 3.35212498e+00) ==> Suspected discontinuity encountered at r=1.74499954e+00 (|T^5| = 2.93904734e+00) ==> Suspected discontinuity encountered at r=1.75499954e+00 (|T^5| = 2.62445899e+00) ==> Suspected discontinuity encountered at r=1.76499954e+00 (|T^5| = 2.34590911e+00) ==> Suspected discontinuity encountered at r=1.77499954e+00 (|T^5| = 2.10857873e+00) ==> Suspected discontinuity encountered at r=1.78499954e+00 (|T^5| = 1.86539186e+00) ==> Suspected discontinuity encountered at r=1.79499954e+00 (|T^5| = 1.68549706e+00) ==> Suspected discontinuity encountered at r=1.80499954e+00 (|T^5| = 1.48925855e+00) ==> Suspected discontinuity encountered at r=1.81499954e+00 (|T^5| = 1.35700943e+00) ==> Suspected discontinuity encountered at r=1.82499954e+00 (|T^5| = 1.20375643e+00) ==> Suspected discontinuity encountered at r=1.83499954e+00 (|T^5| = 1.07027534e+00) ----------------------------------------------------------------------------------------------------- DIMER As--Ti ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.79000289e+00 -2.15977531e+00 34 68 none Cutoff separation: 9.94242999e+00 -7.01191969e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -7.01191969e-12 yes 1st-Deriv 1.27345047e-03 ** NO ** 2nd-Deriv -8.96201492e-04 ** NO ** 3rd-Deriv 7.20621755e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.39500,9.94243] at 855 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsTi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsTi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsTi.dat") ==> Suspected discontinuity encountered at r=1.41500145e+00 (|T^5| = 1.64805442e+00) ==> Suspected discontinuity encountered at r=1.42500145e+00 (|T^5| = 1.44219484e+00) ==> Suspected discontinuity encountered at r=1.43500145e+00 (|T^5| = 1.26325146e+00) ==> Suspected discontinuity encountered at r=1.44500145e+00 (|T^5| = 1.10747775e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsTi.dat") ==> Suspected discontinuity encountered at r=1.41500145e+00 (|T^5| = 2.21074594e+01) ==> Suspected discontinuity encountered at r=1.42500145e+00 (|T^5| = 1.91213480e+01) ==> Suspected discontinuity encountered at r=1.43500145e+00 (|T^5| = 1.67092127e+01) ==> Suspected discontinuity encountered at r=1.44500145e+00 (|T^5| = 1.45257972e+01) ==> Suspected discontinuity encountered at r=1.45500145e+00 (|T^5| = 1.26421790e+01) ==> Suspected discontinuity encountered at r=1.46500145e+00 (|T^5| = 1.10419035e+01) ==> Suspected discontinuity encountered at r=1.47500145e+00 (|T^5| = 9.65030833e+00) ==> Suspected discontinuity encountered at r=1.48500145e+00 (|T^5| = 8.41761845e+00) ==> Suspected discontinuity encountered at r=1.49500145e+00 (|T^5| = 7.36284644e+00) ==> Suspected discontinuity encountered at r=1.50500145e+00 (|T^5| = 6.46190971e+00) ==> Suspected discontinuity encountered at r=1.51500145e+00 (|T^5| = 5.64668220e+00) ==> Suspected discontinuity encountered at r=1.52500145e+00 (|T^5| = 4.95847807e+00) ==> Suspected discontinuity encountered at r=1.53500145e+00 (|T^5| = 4.35278665e+00) ==> Suspected discontinuity encountered at r=1.54500145e+00 (|T^5| = 3.81989810e+00) ==> Suspected discontinuity encountered at r=1.55500145e+00 (|T^5| = 3.36732956e+00) ==> Suspected discontinuity encountered at r=1.56500145e+00 (|T^5| = 2.95011238e+00) ==> Suspected discontinuity encountered at r=1.57500145e+00 (|T^5| = 2.61158687e+00) ==> Suspected discontinuity encountered at r=1.58500145e+00 (|T^5| = 2.29045718e+00) ==> Suspected discontinuity encountered at r=1.59500145e+00 (|T^5| = 2.02943680e+00) ==> Suspected discontinuity encountered at r=1.60500145e+00 (|T^5| = 1.78399425e+00) ==> Suspected discontinuity encountered at r=1.61500145e+00 (|T^5| = 1.58170352e+00) ==> Suspected discontinuity encountered at r=1.62500145e+00 (|T^5| = 1.39593892e+00) ==> Suspected discontinuity encountered at r=1.63500145e+00 (|T^5| = 1.23565625e+00) ==> Suspected discontinuity encountered at r=1.64500145e+00 (|T^5| = 1.09039745e+00) ----------------------------------------------------------------------------------------------------- DIMER As--Tl ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.64000268e+00 -1.51021413e+00 32 64 none Cutoff separation: 9.40788000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 9.41056153e-04 ** NO ** 2nd-Deriv -6.99941610e-04 ** NO ** 3rd-Deriv 5.94552648e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.32000,9.40788] at 809 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsTl.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsTl.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsTl.dat") ==> Suspected discontinuity encountered at r=1.34000134e+00 (|T^5| = 1.66549732e+00) ==> Suspected discontinuity encountered at r=1.35000134e+00 (|T^5| = 1.44671958e+00) ==> Suspected discontinuity encountered at r=1.36000134e+00 (|T^5| = 1.25794168e+00) ==> Suspected discontinuity encountered at r=1.37000134e+00 (|T^5| = 1.09492566e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsTl.dat") ==> Suspected discontinuity encountered at r=1.34000134e+00 (|T^5| = 2.35569666e+01) ==> Suspected discontinuity encountered at r=1.35000134e+00 (|T^5| = 2.02935562e+01) ==> Suspected discontinuity encountered at r=1.36000134e+00 (|T^5| = 1.75266491e+01) ==> Suspected discontinuity encountered at r=1.37000134e+00 (|T^5| = 1.51430142e+01) ==> Suspected discontinuity encountered at r=1.38000134e+00 (|T^5| = 1.30924947e+01) ==> Suspected discontinuity encountered at r=1.39000134e+00 (|T^5| = 1.13493520e+01) ==> Suspected discontinuity encountered at r=1.40000134e+00 (|T^5| = 9.81997123e+00) ==> Suspected discontinuity encountered at r=1.41000134e+00 (|T^5| = 8.53970598e+00) ==> Suspected discontinuity encountered at r=1.42000134e+00 (|T^5| = 7.40195983e+00) ==> Suspected discontinuity encountered at r=1.43000134e+00 (|T^5| = 6.44475676e+00) ==> Suspected discontinuity encountered at r=1.44000134e+00 (|T^5| = 5.59833545e+00) ==> Suspected discontinuity encountered at r=1.45000134e+00 (|T^5| = 4.89447487e+00) ==> Suspected discontinuity encountered at r=1.46000134e+00 (|T^5| = 4.24070617e+00) ==> Suspected discontinuity encountered at r=1.47000134e+00 (|T^5| = 3.73028344e+00) ==> Suspected discontinuity encountered at r=1.48000134e+00 (|T^5| = 3.23722877e+00) ==> Suspected discontinuity encountered at r=1.49000134e+00 (|T^5| = 2.83775665e+00) ==> Suspected discontinuity encountered at r=1.50000134e+00 (|T^5| = 2.48445130e+00) ==> Suspected discontinuity encountered at r=1.51000134e+00 (|T^5| = 2.17514201e+00) ==> Suspected discontinuity encountered at r=1.52000134e+00 (|T^5| = 1.90224688e+00) ==> Suspected discontinuity encountered at r=1.53000134e+00 (|T^5| = 1.67900184e+00) ==> Suspected discontinuity encountered at r=1.54000134e+00 (|T^5| = 1.46312592e+00) ==> Suspected discontinuity encountered at r=1.55000134e+00 (|T^5| = 1.29349425e+00) ==> Suspected discontinuity encountered at r=1.56000134e+00 (|T^5| = 1.13518512e+00) ----------------------------------------------------------------------------------------------------- DIMER As--Tm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.09000332e+00 -1.43511795e+00 34 68 none Cutoff separation: 1.10115300e+01 -1.58722037e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.58722037e-12 yes 1st-Deriv 7.64013384e-04 ** NO ** 2nd-Deriv -4.85477883e-04 ** NO ** 3rd-Deriv 3.52465017e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.54500,11.01153] at 947 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsTm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsTm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsTm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsTm.dat") ==> Suspected discontinuity encountered at r=1.56500166e+00 (|T^5| = 6.69912505e+00) ==> Suspected discontinuity encountered at r=1.57500166e+00 (|T^5| = 5.90770026e+00) ==> Suspected discontinuity encountered at r=1.58500166e+00 (|T^5| = 5.19241363e+00) ==> Suspected discontinuity encountered at r=1.59500166e+00 (|T^5| = 4.58632669e+00) ==> Suspected discontinuity encountered at r=1.60500166e+00 (|T^5| = 4.04689476e+00) ==> Suspected discontinuity encountered at r=1.61500166e+00 (|T^5| = 3.57714090e+00) ==> Suspected discontinuity encountered at r=1.62500166e+00 (|T^5| = 3.16532680e+00) ==> Suspected discontinuity encountered at r=1.63500166e+00 (|T^5| = 2.79298575e+00) ==> Suspected discontinuity encountered at r=1.64500166e+00 (|T^5| = 2.48136928e+00) ==> Suspected discontinuity encountered at r=1.65500166e+00 (|T^5| = 2.19269626e+00) ==> Suspected discontinuity encountered at r=1.66500166e+00 (|T^5| = 1.94569592e+00) ==> Suspected discontinuity encountered at r=1.67500166e+00 (|T^5| = 1.73199186e+00) ==> Suspected discontinuity encountered at r=1.68500166e+00 (|T^5| = 1.52980753e+00) ==> Suspected discontinuity encountered at r=1.69500166e+00 (|T^5| = 1.35386601e+00) ==> Suspected discontinuity encountered at r=1.70500166e+00 (|T^5| = 1.24070968e+00) ==> Suspected discontinuity encountered at r=1.71500166e+00 (|T^5| = 1.05409190e+00) ----------------------------------------------------------------------------------------------------- DIMER As--Ts ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.84000297e+00 -2.21989954e+00 34 68 none Cutoff separation: 1.01206300e+01 -8.41754010e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -8.41754010e-12 yes 1st-Deriv 1.28583903e-03 ** NO ** 2nd-Deriv -8.88986581e-04 ** NO ** 3rd-Deriv 7.02234079e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.42000,10.12063] at 871 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsTs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsTs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsTs.dat") ==> Suspected discontinuity encountered at r=1.44000148e+00 (|T^5| = 1.50450584e+00) ==> Suspected discontinuity encountered at r=1.45000148e+00 (|T^5| = 1.31965135e+00) ==> Suspected discontinuity encountered at r=1.46000148e+00 (|T^5| = 1.15846706e+00) ==> Suspected discontinuity encountered at r=1.47000148e+00 (|T^5| = 1.01798590e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsTs.dat") ==> Suspected discontinuity encountered at r=1.44000148e+00 (|T^5| = 1.98372522e+01) ==> Suspected discontinuity encountered at r=1.45000148e+00 (|T^5| = 1.72204057e+01) ==> Suspected discontinuity encountered at r=1.46000148e+00 (|T^5| = 1.50573859e+01) ==> Suspected discontinuity encountered at r=1.47000148e+00 (|T^5| = 1.31013672e+01) ==> Suspected discontinuity encountered at r=1.48000148e+00 (|T^5| = 1.14777030e+01) ==> Suspected discontinuity encountered at r=1.49000148e+00 (|T^5| = 1.00090584e+01) ==> Suspected discontinuity encountered at r=1.50000148e+00 (|T^5| = 8.78517398e+00) ==> Suspected discontinuity encountered at r=1.51000148e+00 (|T^5| = 7.66433907e+00) ==> Suspected discontinuity encountered at r=1.52000148e+00 (|T^5| = 6.74333737e+00) ==> Suspected discontinuity encountered at r=1.53000148e+00 (|T^5| = 5.91198387e+00) ==> Suspected discontinuity encountered at r=1.54000148e+00 (|T^5| = 5.17603553e+00) ==> Suspected discontinuity encountered at r=1.55000148e+00 (|T^5| = 4.57326306e+00) ==> Suspected discontinuity encountered at r=1.56000148e+00 (|T^5| = 3.99835257e+00) ==> Suspected discontinuity encountered at r=1.57000148e+00 (|T^5| = 3.53966509e+00) ==> Suspected discontinuity encountered at r=1.58000148e+00 (|T^5| = 3.10996830e+00) ==> Suspected discontinuity encountered at r=1.59000148e+00 (|T^5| = 2.73372297e+00) ==> Suspected discontinuity encountered at r=1.60000148e+00 (|T^5| = 2.43088998e+00) ==> Suspected discontinuity encountered at r=1.61000148e+00 (|T^5| = 2.13597311e+00) ==> Suspected discontinuity encountered at r=1.62000148e+00 (|T^5| = 1.88286655e+00) ==> Suspected discontinuity encountered at r=1.63000148e+00 (|T^5| = 1.67555322e+00) ==> Suspected discontinuity encountered at r=1.64000148e+00 (|T^5| = 1.47837067e+00) ==> Suspected discontinuity encountered at r=1.65000148e+00 (|T^5| = 1.30719278e+00) ==> Suspected discontinuity encountered at r=1.66000148e+00 (|T^5| = 1.16564166e+00) ==> Suspected discontinuity encountered at r=1.67000148e+00 (|T^5| = 1.02394771e+00) ==> Suspected discontinuity encountered at r=1.00900015e+01 (|T^5| = 6.91642923e+00) ----------------------------------------------------------------------------------------------------- DIMER As--U ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.14999892e+00 -1.70742426e+00 33 66 none Cutoff separation: 1.12253300e+01 -1.72884667e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.72884667e-12 yes 1st-Deriv 8.91668472e-04 ** NO ** 2nd-Deriv -5.55802432e-04 ** NO ** 3rd-Deriv 3.95836244e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.57500,11.22533] at 966 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsU.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsU.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsU.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsU.dat") ==> Suspected discontinuity encountered at r=1.59499946e+00 (|T^5| = 6.92156980e+00) ==> Suspected discontinuity encountered at r=1.60499946e+00 (|T^5| = 6.04424612e+00) ==> Suspected discontinuity encountered at r=1.61499946e+00 (|T^5| = 5.34765288e+00) ==> Suspected discontinuity encountered at r=1.62499946e+00 (|T^5| = 4.76988588e+00) ==> Suspected discontinuity encountered at r=1.63499946e+00 (|T^5| = 4.16632469e+00) ==> Suspected discontinuity encountered at r=1.64499946e+00 (|T^5| = 3.72624385e+00) ==> Suspected discontinuity encountered at r=1.65499946e+00 (|T^5| = 3.28799488e+00) ==> Suspected discontinuity encountered at r=1.66499946e+00 (|T^5| = 2.90972339e+00) ==> Suspected discontinuity encountered at r=1.67499946e+00 (|T^5| = 2.60560092e+00) ==> Suspected discontinuity encountered at r=1.68499946e+00 (|T^5| = 2.27618387e+00) ==> Suspected discontinuity encountered at r=1.69499946e+00 (|T^5| = 2.05651781e+00) ==> Suspected discontinuity encountered at r=1.70499946e+00 (|T^5| = 1.82623996e+00) ==> Suspected discontinuity encountered at r=1.71499946e+00 (|T^5| = 1.60728004e+00) ==> Suspected discontinuity encountered at r=1.72499946e+00 (|T^5| = 1.43263094e+00) ==> Suspected discontinuity encountered at r=1.73499946e+00 (|T^5| = 1.28637529e+00) ==> Suspected discontinuity encountered at r=1.74499946e+00 (|T^5| = 1.14793181e+00) ==> Suspected discontinuity encountered at r=1.75499946e+00 (|T^5| = 1.01662152e+00) ==> Suspected discontinuity encountered at r=1.11949995e+01 (|T^5| = 2.23665015e+00) ----------------------------------------------------------------------------------------------------- DIMER As--V ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.72000055e+00 -3.29822869e+00 32 64 none Cutoff separation: 9.69298000e+00 -7.12536453e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -7.12536453e-12 yes 1st-Deriv 1.99474255e-03 ** NO ** 2nd-Deriv -1.43994427e-03 ** NO ** 3rd-Deriv 1.18763398e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.36000,9.69298] at 834 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsV.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsV.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsV.dat") ==> Suspected discontinuity encountered at r=1.38000027e+00 (|T^5| = 2.98150978e+00) ==> Suspected discontinuity encountered at r=1.39000027e+00 (|T^5| = 2.60039936e+00) ==> Suspected discontinuity encountered at r=1.40000027e+00 (|T^5| = 2.27014971e+00) ==> Suspected discontinuity encountered at r=1.41000027e+00 (|T^5| = 1.98375831e+00) ==> Suspected discontinuity encountered at r=1.42000027e+00 (|T^5| = 1.73514157e+00) ==> Suspected discontinuity encountered at r=1.43000027e+00 (|T^5| = 1.51913628e+00) ==> Suspected discontinuity encountered at r=1.44000027e+00 (|T^5| = 1.33118101e+00) ==> Suspected discontinuity encountered at r=1.45000027e+00 (|T^5| = 1.16761172e+00) ==> Suspected discontinuity encountered at r=1.46000027e+00 (|T^5| = 1.02502054e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsV.dat") ==> Suspected discontinuity encountered at r=1.38000027e+00 (|T^5| = 4.09604110e+01) ==> Suspected discontinuity encountered at r=1.39000027e+00 (|T^5| = 3.54361633e+01) ==> Suspected discontinuity encountered at r=1.40000027e+00 (|T^5| = 3.07111605e+01) ==> Suspected discontinuity encountered at r=1.41000027e+00 (|T^5| = 2.66689818e+01) ==> Suspected discontinuity encountered at r=1.42000027e+00 (|T^5| = 2.31566109e+01) ==> Suspected discontinuity encountered at r=1.43000027e+00 (|T^5| = 2.01129854e+01) ==> Suspected discontinuity encountered at r=1.44000027e+00 (|T^5| = 1.75340945e+01) ==> Suspected discontinuity encountered at r=1.45000027e+00 (|T^5| = 1.52427700e+01) ==> Suspected discontinuity encountered at r=1.46000027e+00 (|T^5| = 1.33216817e+01) ==> Suspected discontinuity encountered at r=1.47000027e+00 (|T^5| = 1.15965686e+01) ==> Suspected discontinuity encountered at r=1.48000027e+00 (|T^5| = 1.01477646e+01) ==> Suspected discontinuity encountered at r=1.49000027e+00 (|T^5| = 8.87160021e+00) ==> Suspected discontinuity encountered at r=1.50000027e+00 (|T^5| = 7.75247227e+00) ==> Suspected discontinuity encountered at r=1.51000027e+00 (|T^5| = 6.80222314e+00) ==> Suspected discontinuity encountered at r=1.52000027e+00 (|T^5| = 5.95124644e+00) ==> Suspected discontinuity encountered at r=1.53000027e+00 (|T^5| = 5.23892272e+00) ==> Suspected discontinuity encountered at r=1.54000027e+00 (|T^5| = 4.57905935e+00) ==> Suspected discontinuity encountered at r=1.55000027e+00 (|T^5| = 4.04249088e+00) ==> Suspected discontinuity encountered at r=1.56000027e+00 (|T^5| = 3.54196071e+00) ==> Suspected discontinuity encountered at r=1.57000027e+00 (|T^5| = 3.13019749e+00) ==> Suspected discontinuity encountered at r=1.58000027e+00 (|T^5| = 2.74946269e+00) ==> Suspected discontinuity encountered at r=1.59000027e+00 (|T^5| = 2.42423327e+00) ==> Suspected discontinuity encountered at r=1.60000027e+00 (|T^5| = 2.14566096e+00) ==> Suspected discontinuity encountered at r=1.61000027e+00 (|T^5| = 1.88747050e+00) ==> Suspected discontinuity encountered at r=1.62000027e+00 (|T^5| = 1.67449041e+00) ==> Suspected discontinuity encountered at r=1.63000027e+00 (|T^5| = 1.47431604e+00) ==> Suspected discontinuity encountered at r=1.64000027e+00 (|T^5| = 1.31205579e+00) ==> Suspected discontinuity encountered at r=1.65000027e+00 (|T^5| = 1.15632966e+00) ==> Suspected discontinuity encountered at r=1.66000027e+00 (|T^5| = 1.02710895e+00) ==> Suspected discontinuity encountered at r=9.66000027e+00 (|T^5| = 2.43629989e+01) ----------------------------------------------------------------------------------------------------- DIMER As--W ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.80999955e+00 -5.20838456e+00 34 68 none Cutoff separation: 1.00136800e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.04914298e-03 ** NO ** 2nd-Deriv -2.13067085e-03 ** NO ** 3rd-Deriv 1.70046172e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.40500,10.01368] at 861 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsW.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsW.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsW.dat") ==> Suspected discontinuity encountered at r=1.42499977e+00 (|T^5| = 3.78937875e+00) ==> Suspected discontinuity encountered at r=1.43499977e+00 (|T^5| = 3.31912270e+00) ==> Suspected discontinuity encountered at r=1.44499977e+00 (|T^5| = 2.90989980e+00) ==> Suspected discontinuity encountered at r=1.45499977e+00 (|T^5| = 2.55348520e+00) ==> Suspected discontinuity encountered at r=1.46499977e+00 (|T^5| = 2.24265750e+00) ==> Suspected discontinuity encountered at r=1.47499977e+00 (|T^5| = 1.97139343e+00) ==> Suspected discontinuity encountered at r=1.48499977e+00 (|T^5| = 1.73453069e+00) ==> Suspected discontinuity encountered at r=1.49499977e+00 (|T^5| = 1.52734810e+00) ==> Suspected discontinuity encountered at r=1.50499977e+00 (|T^5| = 1.34605610e+00) ==> Suspected discontinuity encountered at r=1.51499977e+00 (|T^5| = 1.18732472e+00) ==> Suspected discontinuity encountered at r=1.52499977e+00 (|T^5| = 1.04812625e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsW.dat") ==> Suspected discontinuity encountered at r=1.42499977e+00 (|T^5| = 5.02323831e+01) ==> Suspected discontinuity encountered at r=1.43499977e+00 (|T^5| = 4.39118649e+01) ==> Suspected discontinuity encountered at r=1.44499977e+00 (|T^5| = 3.81559599e+01) ==> Suspected discontinuity encountered at r=1.45499977e+00 (|T^5| = 3.32100828e+01) ==> Suspected discontinuity encountered at r=1.46499977e+00 (|T^5| = 2.90481250e+01) ==> Suspected discontinuity encountered at r=1.47499977e+00 (|T^5| = 2.53067104e+01) ==> Suspected discontinuity encountered at r=1.48499977e+00 (|T^5| = 2.21425748e+01) ==> Suspected discontinuity encountered at r=1.49499977e+00 (|T^5| = 1.93637421e+01) ==> Suspected discontinuity encountered at r=1.50499977e+00 (|T^5| = 1.69370582e+01) ==> Suspected discontinuity encountered at r=1.51499977e+00 (|T^5| = 1.48650213e+01) ==> Suspected discontinuity encountered at r=1.52499977e+00 (|T^5| = 1.30160327e+01) ==> Suspected discontinuity encountered at r=1.53499977e+00 (|T^5| = 1.14502158e+01) ==> Suspected discontinuity encountered at r=1.54499977e+00 (|T^5| = 1.00236717e+01) ==> Suspected discontinuity encountered at r=1.55499977e+00 (|T^5| = 8.85639247e+00) ==> Suspected discontinuity encountered at r=1.56499977e+00 (|T^5| = 7.73809257e+00) ==> Suspected discontinuity encountered at r=1.57499977e+00 (|T^5| = 6.88288315e+00) ==> Suspected discontinuity encountered at r=1.58499977e+00 (|T^5| = 5.99562298e+00) ==> Suspected discontinuity encountered at r=1.59499977e+00 (|T^5| = 5.35195268e+00) ==> Suspected discontinuity encountered at r=1.60499977e+00 (|T^5| = 4.67943508e+00) ==> Suspected discontinuity encountered at r=1.61499977e+00 (|T^5| = 4.14684953e+00) ==> Suspected discontinuity encountered at r=1.62499977e+00 (|T^5| = 3.68153656e+00) ==> Suspected discontinuity encountered at r=1.63499977e+00 (|T^5| = 3.24185817e+00) ==> Suspected discontinuity encountered at r=1.64499977e+00 (|T^5| = 2.86603380e+00) ==> Suspected discontinuity encountered at r=1.65499977e+00 (|T^5| = 2.55803018e+00) ==> Suspected discontinuity encountered at r=1.66499977e+00 (|T^5| = 2.25029601e+00) ==> Suspected discontinuity encountered at r=1.67499977e+00 (|T^5| = 2.00553578e+00) ==> Suspected discontinuity encountered at r=1.68499977e+00 (|T^5| = 1.78833684e+00) ==> Suspected discontinuity encountered at r=1.69499977e+00 (|T^5| = 1.55639110e+00) ==> Suspected discontinuity encountered at r=1.70499977e+00 (|T^5| = 1.44318243e+00) ==> Suspected discontinuity encountered at r=1.71499977e+00 (|T^5| = 1.22895327e+00) ==> Suspected discontinuity encountered at r=1.72499977e+00 (|T^5| = 1.11314967e+00) ----------------------------------------------------------------------------------------------------- DIMER As--Xe ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.59000261e+00 -3.07261244e-01 32 64 none Cutoff separation: 9.22971499e+00 -1.17415485e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.17415485e-12 yes 1st-Deriv 1.95157080e-04 ** NO ** 2nd-Deriv -1.47949046e-04 ** NO ** 3rd-Deriv 1.28149855e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.29500,9.22971] at 794 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsXe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsXe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsXe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsXe.dat") ==> Suspected discontinuity encountered at r=1.31500130e+00 (|T^5| = 5.54068192e+00) ==> Suspected discontinuity encountered at r=1.32500130e+00 (|T^5| = 4.76791407e+00) ==> Suspected discontinuity encountered at r=1.33500130e+00 (|T^5| = 4.10249207e+00) ==> Suspected discontinuity encountered at r=1.34500130e+00 (|T^5| = 3.53451527e+00) ==> Suspected discontinuity encountered at r=1.35500130e+00 (|T^5| = 3.05189785e+00) ==> Suspected discontinuity encountered at r=1.36500130e+00 (|T^5| = 2.63149456e+00) ==> Suspected discontinuity encountered at r=1.37500130e+00 (|T^5| = 2.27951309e+00) ==> Suspected discontinuity encountered at r=1.38500130e+00 (|T^5| = 1.96978024e+00) ==> Suspected discontinuity encountered at r=1.39500130e+00 (|T^5| = 1.70723938e+00) ==> Suspected discontinuity encountered at r=1.40500130e+00 (|T^5| = 1.48143390e+00) ==> Suspected discontinuity encountered at r=1.41500130e+00 (|T^5| = 1.28445547e+00) ==> Suspected discontinuity encountered at r=1.42500130e+00 (|T^5| = 1.11804085e+00) ----------------------------------------------------------------------------------------------------- DIMER As--Y ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.09000332e+00 -3.30257557e+00 34 68 none Cutoff separation: 1.10115300e+01 -3.65260209e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -3.65260209e-12 yes 1st-Deriv 1.75819133e-03 ** NO ** 2nd-Deriv -1.11720949e-03 ** NO ** 3rd-Deriv 8.11112670e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.54500,11.01153] at 947 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsY.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsY.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsY.dat") ==> Suspected discontinuity encountered at r=1.56500166e+00 (|T^5| = 1.27272506e+00) ==> Suspected discontinuity encountered at r=1.57500166e+00 (|T^5| = 1.12804992e+00) ==> Suspected discontinuity encountered at r=1.58500166e+00 (|T^5| = 1.00053876e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsY.dat") ==> Suspected discontinuity encountered at r=1.56500166e+00 (|T^5| = 1.54107097e+01) ==> Suspected discontinuity encountered at r=1.57500166e+00 (|T^5| = 1.35920210e+01) ==> Suspected discontinuity encountered at r=1.58500166e+00 (|T^5| = 1.19613717e+01) ==> Suspected discontinuity encountered at r=1.59500166e+00 (|T^5| = 1.05396155e+01) ==> Suspected discontinuity encountered at r=1.60500166e+00 (|T^5| = 9.32179334e+00) ==> Suspected discontinuity encountered at r=1.61500166e+00 (|T^5| = 8.23158208e+00) ==> Suspected discontinuity encountered at r=1.62500166e+00 (|T^5| = 7.27846949e+00) ==> Suspected discontinuity encountered at r=1.63500166e+00 (|T^5| = 6.43632832e+00) ==> Suspected discontinuity encountered at r=1.64500166e+00 (|T^5| = 5.70150408e+00) ==> Suspected discontinuity encountered at r=1.65500166e+00 (|T^5| = 5.05147313e+00) ==> Suspected discontinuity encountered at r=1.66500166e+00 (|T^5| = 4.47417797e+00) ==> Suspected discontinuity encountered at r=1.67500166e+00 (|T^5| = 3.99102742e+00) ==> Suspected discontinuity encountered at r=1.68500166e+00 (|T^5| = 3.51200550e+00) ==> Suspected discontinuity encountered at r=1.69500166e+00 (|T^5| = 3.12384415e+00) ==> Suspected discontinuity encountered at r=1.70500166e+00 (|T^5| = 2.85106256e+00) ==> Suspected discontinuity encountered at r=1.71500166e+00 (|T^5| = 2.42600650e+00) ==> Suspected discontinuity encountered at r=1.72500166e+00 (|T^5| = 2.22691756e+00) ==> Suspected discontinuity encountered at r=1.73500166e+00 (|T^5| = 1.95750102e+00) ==> Suspected discontinuity encountered at r=1.74500166e+00 (|T^5| = 1.77560867e+00) ==> Suspected discontinuity encountered at r=1.75500166e+00 (|T^5| = 1.55318541e+00) ==> Suspected discontinuity encountered at r=1.76500166e+00 (|T^5| = 1.40814950e+00) ==> Suspected discontinuity encountered at r=1.77500166e+00 (|T^5| = 1.24194832e+00) ==> Suspected discontinuity encountered at r=1.78500166e+00 (|T^5| = 1.12301444e+00) ----------------------------------------------------------------------------------------------------- DIMER As--Yb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.05999991e+00 -7.17885226e-01 34 68 none Cutoff separation: 1.09045800e+01 -1.65117312e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.65117312e-12 yes 1st-Deriv 3.85935083e-04 ** NO ** 2nd-Deriv -2.47640380e-04 ** NO ** 3rd-Deriv 1.81554392e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.53000,10.90458] at 938 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsYb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsYb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsYb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsYb.dat") ==> Suspected discontinuity encountered at r=1.54999995e+00 (|T^5| = 3.61972836e+00) ==> Suspected discontinuity encountered at r=1.55999995e+00 (|T^5| = 3.17050437e+00) ==> Suspected discontinuity encountered at r=1.56999995e+00 (|T^5| = 2.79891850e+00) ==> Suspected discontinuity encountered at r=1.57999995e+00 (|T^5| = 2.46078158e+00) ==> Suspected discontinuity encountered at r=1.58999995e+00 (|T^5| = 2.17805288e+00) ==> Suspected discontinuity encountered at r=1.59999995e+00 (|T^5| = 1.91076206e+00) ==> Suspected discontinuity encountered at r=1.60999995e+00 (|T^5| = 1.69613513e+00) ==> Suspected discontinuity encountered at r=1.61999995e+00 (|T^5| = 1.49569130e+00) ==> Suspected discontinuity encountered at r=1.62999995e+00 (|T^5| = 1.32156439e+00) ==> Suspected discontinuity encountered at r=1.63999995e+00 (|T^5| = 1.17494035e+00) ==> Suspected discontinuity encountered at r=1.64999995e+00 (|T^5| = 1.03509562e+00) ----------------------------------------------------------------------------------------------------- DIMER As--Zn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.40999898e+00 -8.70070482e-01 33 66 none Cutoff separation: 8.58826500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 5.93896347e-04 ** NO ** 2nd-Deriv -4.83870526e-04 ** NO ** 3rd-Deriv 4.50182422e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.20500,8.58827] at 739 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsZn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsZn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsZn.dat") ==> Suspected discontinuity encountered at r=1.22499949e+00 (|T^5| = 1.75761473e+00) ==> Suspected discontinuity encountered at r=1.23499949e+00 (|T^5| = 1.50678087e+00) ==> Suspected discontinuity encountered at r=1.24499949e+00 (|T^5| = 1.29335801e+00) ==> Suspected discontinuity encountered at r=1.25499949e+00 (|T^5| = 1.11151371e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsZn.dat") ==> Suspected discontinuity encountered at r=1.22499949e+00 (|T^5| = 2.71775958e+01) ==> Suspected discontinuity encountered at r=1.23499949e+00 (|T^5| = 2.31102753e+01) ==> Suspected discontinuity encountered at r=1.24499949e+00 (|T^5| = 1.96686625e+01) ==> Suspected discontinuity encountered at r=1.25499949e+00 (|T^5| = 1.67827187e+01) ==> Suspected discontinuity encountered at r=1.26499949e+00 (|T^5| = 1.43157881e+01) ==> Suspected discontinuity encountered at r=1.27499949e+00 (|T^5| = 1.22431544e+01) ==> Suspected discontinuity encountered at r=1.28499949e+00 (|T^5| = 1.04744246e+01) ==> Suspected discontinuity encountered at r=1.29499949e+00 (|T^5| = 8.97112824e+00) ==> Suspected discontinuity encountered at r=1.30499949e+00 (|T^5| = 7.70116262e+00) ==> Suspected discontinuity encountered at r=1.31499949e+00 (|T^5| = 6.61135730e+00) ==> Suspected discontinuity encountered at r=1.32499949e+00 (|T^5| = 5.68371276e+00) ==> Suspected discontinuity encountered at r=1.33499949e+00 (|T^5| = 4.89376248e+00) ==> Suspected discontinuity encountered at r=1.34499949e+00 (|T^5| = 4.21470324e+00) ==> Suspected discontinuity encountered at r=1.35499949e+00 (|T^5| = 3.63938393e+00) ==> Suspected discontinuity encountered at r=1.36499949e+00 (|T^5| = 3.14093543e+00) ==> Suspected discontinuity encountered at r=1.37499949e+00 (|T^5| = 2.71361868e+00) ==> Suspected discontinuity encountered at r=1.38499949e+00 (|T^5| = 2.35354791e+00) ==> Suspected discontinuity encountered at r=1.39499949e+00 (|T^5| = 2.03377303e+00) ==> Suspected discontinuity encountered at r=1.40499949e+00 (|T^5| = 1.76635905e+00) ==> Suspected discontinuity encountered at r=1.41499949e+00 (|T^5| = 1.53234456e+00) ==> Suspected discontinuity encountered at r=1.42499949e+00 (|T^5| = 1.33354959e+00) ==> Suspected discontinuity encountered at r=1.43499949e+00 (|T^5| = 1.15645022e+00) ==> Suspected discontinuity encountered at r=1.44499949e+00 (|T^5| = 1.00987852e+00) ==> Suspected discontinuity encountered at r=8.55499949e+00 (|T^5| = 3.61412281e+00) ----------------------------------------------------------------------------------------------------- DIMER As--Zr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.94000311e+00 -3.47304864e+00 34 68 none Cutoff separation: 1.04769800e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.94329139e-03 ** NO ** 2nd-Deriv -1.29792938e-03 ** NO ** 3rd-Deriv 9.89878861e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.47000,10.47698] at 901 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AsZr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AsZr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AsZr.dat") ==> Suspected discontinuity encountered at r=1.49000155e+00 (|T^5| = 1.86777349e+00) ==> Suspected discontinuity encountered at r=1.50000155e+00 (|T^5| = 1.64542568e+00) ==> Suspected discontinuity encountered at r=1.51000155e+00 (|T^5| = 1.45075440e+00) ==> Suspected discontinuity encountered at r=1.52000155e+00 (|T^5| = 1.28016745e+00) ==> Suspected discontinuity encountered at r=1.53000155e+00 (|T^5| = 1.13059832e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AsZr.dat") ==> Suspected discontinuity encountered at r=1.49000155e+00 (|T^5| = 2.37775910e+01) ==> Suspected discontinuity encountered at r=1.50000155e+00 (|T^5| = 2.07502904e+01) ==> Suspected discontinuity encountered at r=1.51000155e+00 (|T^5| = 1.82251806e+01) ==> Suspected discontinuity encountered at r=1.52000155e+00 (|T^5| = 1.59665429e+01) ==> Suspected discontinuity encountered at r=1.53000155e+00 (|T^5| = 1.39963411e+01) ==> Suspected discontinuity encountered at r=1.54000155e+00 (|T^5| = 1.22971217e+01) ==> Suspected discontinuity encountered at r=1.55000155e+00 (|T^5| = 1.08062078e+01) ==> Suspected discontinuity encountered at r=1.56000155e+00 (|T^5| = 9.50944416e+00) ==> Suspected discontinuity encountered at r=1.57000155e+00 (|T^5| = 8.37122964e+00) ==> Suspected discontinuity encountered at r=1.58000155e+00 (|T^5| = 7.37270893e+00) ==> Suspected discontinuity encountered at r=1.59000155e+00 (|T^5| = 6.49291269e+00) ==> Suspected discontinuity encountered at r=1.60000155e+00 (|T^5| = 5.74958831e+00) ==> Suspected discontinuity encountered at r=1.61000155e+00 (|T^5| = 5.06116214e+00) ==> Suspected discontinuity encountered at r=1.62000155e+00 (|T^5| = 4.47104622e+00) ==> Suspected discontinuity encountered at r=1.63000155e+00 (|T^5| = 3.97197090e+00) ==> Suspected discontinuity encountered at r=1.64000155e+00 (|T^5| = 3.49678157e+00) ==> Suspected discontinuity encountered at r=1.65000155e+00 (|T^5| = 3.10977170e+00) ==> Suspected discontinuity encountered at r=1.66000155e+00 (|T^5| = 2.74706415e+00) ==> Suspected discontinuity encountered at r=1.67000155e+00 (|T^5| = 2.44774340e+00) ==> Suspected discontinuity encountered at r=1.68000155e+00 (|T^5| = 2.16685466e+00) ==> Suspected discontinuity encountered at r=1.69000155e+00 (|T^5| = 1.91229273e+00) ==> Suspected discontinuity encountered at r=1.70000155e+00 (|T^5| = 1.72524440e+00) ==> Suspected discontinuity encountered at r=1.71000155e+00 (|T^5| = 1.53483189e+00) ==> Suspected discontinuity encountered at r=1.72000155e+00 (|T^5| = 1.32632519e+00) ==> Suspected discontinuity encountered at r=1.73000155e+00 (|T^5| = 1.22411958e+00) ==> Suspected discontinuity encountered at r=1.74000155e+00 (|T^5| = 1.06805754e+00) ----------------------------------------------------------------------------------------------------- DIMER At--Au ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.85999962e+00 -1.78558601e+00 34 68 none Cutoff separation: 1.01918900e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.02703805e-03 ** NO ** 2nd-Deriv -7.05115455e-04 ** NO ** 3rd-Deriv 5.52675827e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.43000,10.19189] at 877 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtAu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtAu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtAu.dat") ==> Suspected discontinuity encountered at r=1.44999981e+00 (|T^5| = 1.15477451e+00) ==> Suspected discontinuity encountered at r=1.45999981e+00 (|T^5| = 1.01373553e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtAu.dat") ==> Suspected discontinuity encountered at r=1.44999981e+00 (|T^5| = 1.51137205e+01) ==> Suspected discontinuity encountered at r=1.45999981e+00 (|T^5| = 1.31521738e+01) ==> Suspected discontinuity encountered at r=1.46999981e+00 (|T^5| = 1.14795673e+01) ==> Suspected discontinuity encountered at r=1.47999981e+00 (|T^5| = 1.00317208e+01) ==> Suspected discontinuity encountered at r=1.48999981e+00 (|T^5| = 8.75789025e+00) ==> Suspected discontinuity encountered at r=1.49999981e+00 (|T^5| = 7.69952389e+00) ==> Suspected discontinuity encountered at r=1.50999981e+00 (|T^5| = 6.69663861e+00) ==> Suspected discontinuity encountered at r=1.51999981e+00 (|T^5| = 5.90716827e+00) ==> Suspected discontinuity encountered at r=1.52999981e+00 (|T^5| = 5.16343449e+00) ==> Suspected discontinuity encountered at r=1.53999981e+00 (|T^5| = 4.54287302e+00) ==> Suspected discontinuity encountered at r=1.54999981e+00 (|T^5| = 3.99033584e+00) ==> Suspected discontinuity encountered at r=1.55999981e+00 (|T^5| = 3.50596288e+00) ==> Suspected discontinuity encountered at r=1.56999981e+00 (|T^5| = 3.09455817e+00) ==> Suspected discontinuity encountered at r=1.57999981e+00 (|T^5| = 2.71975035e+00) ==> Suspected discontinuity encountered at r=1.58999981e+00 (|T^5| = 2.39869236e+00) ==> Suspected discontinuity encountered at r=1.59999981e+00 (|T^5| = 2.12077346e+00) ==> Suspected discontinuity encountered at r=1.60999981e+00 (|T^5| = 1.86644681e+00) ==> Suspected discontinuity encountered at r=1.61999981e+00 (|T^5| = 1.66012690e+00) ==> Suspected discontinuity encountered at r=1.62999981e+00 (|T^5| = 1.45326575e+00) ==> Suspected discontinuity encountered at r=1.63999981e+00 (|T^5| = 1.30002837e+00) ==> Suspected discontinuity encountered at r=1.64999981e+00 (|T^5| = 1.14333890e+00) ==> Suspected discontinuity encountered at r=1.65999981e+00 (|T^5| = 1.01902052e+00) ==> Suspected discontinuity encountered at r=1.01599998e+01 (|T^5| = 1.65482575e+01) ----------------------------------------------------------------------------------------------------- DIMER At--B ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.35000338e+00 -2.02549382e+00 32 64 none Cutoff separation: 8.37445500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.41787905e-03 ** NO ** 2nd-Deriv -1.18473291e-03 ** NO ** 3rd-Deriv 1.13056500e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.17500,8.37446] at 720 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtB.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtB.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtB.dat") ==> Suspected discontinuity encountered at r=1.19500169e+00 (|T^5| = 4.83474287e+00) ==> Suspected discontinuity encountered at r=1.20500169e+00 (|T^5| = 4.12887524e+00) ==> Suspected discontinuity encountered at r=1.21500169e+00 (|T^5| = 3.53071194e+00) ==> Suspected discontinuity encountered at r=1.22500169e+00 (|T^5| = 3.02301351e+00) ==> Suspected discontinuity encountered at r=1.23500169e+00 (|T^5| = 2.59161076e+00) ==> Suspected discontinuity encountered at r=1.24500169e+00 (|T^5| = 2.22448080e+00) ==> Suspected discontinuity encountered at r=1.25500169e+00 (|T^5| = 1.91171982e+00) ==> Suspected discontinuity encountered at r=1.26500169e+00 (|T^5| = 1.64486649e+00) ==> Suspected discontinuity encountered at r=1.27500169e+00 (|T^5| = 1.41695788e+00) ==> Suspected discontinuity encountered at r=1.28500169e+00 (|T^5| = 1.22202050e+00) ==> Suspected discontinuity encountered at r=1.29500169e+00 (|T^5| = 1.05512034e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtB.dat") ==> Suspected discontinuity encountered at r=1.19500169e+00 (|T^5| = 7.65706572e+01) ==> Suspected discontinuity encountered at r=1.20500169e+00 (|T^5| = 6.49336464e+01) ==> Suspected discontinuity encountered at r=1.21500169e+00 (|T^5| = 5.50106673e+01) ==> Suspected discontinuity encountered at r=1.22500169e+00 (|T^5| = 4.67515980e+01) ==> Suspected discontinuity encountered at r=1.23500169e+00 (|T^5| = 3.97332607e+01) ==> Suspected discontinuity encountered at r=1.24500169e+00 (|T^5| = 3.38598594e+01) ==> Suspected discontinuity encountered at r=1.25500169e+00 (|T^5| = 2.88394725e+01) ==> Suspected discontinuity encountered at r=1.26500169e+00 (|T^5| = 2.46394178e+01) ==> Suspected discontinuity encountered at r=1.27500169e+00 (|T^5| = 2.10478093e+01) ==> Suspected discontinuity encountered at r=1.28500169e+00 (|T^5| = 1.80212072e+01) ==> Suspected discontinuity encountered at r=1.29500169e+00 (|T^5| = 1.54340059e+01) ==> Suspected discontinuity encountered at r=1.30500169e+00 (|T^5| = 1.32362292e+01) ==> Suspected discontinuity encountered at r=1.31500169e+00 (|T^5| = 1.13805100e+01) ==> Suspected discontinuity encountered at r=1.32500169e+00 (|T^5| = 9.76673834e+00) ==> Suspected discontinuity encountered at r=1.33500169e+00 (|T^5| = 8.42387849e+00) ==> Suspected discontinuity encountered at r=1.34500169e+00 (|T^5| = 7.24745148e+00) ==> Suspected discontinuity encountered at r=1.35500169e+00 (|T^5| = 6.25765065e+00) ==> Suspected discontinuity encountered at r=1.36500169e+00 (|T^5| = 5.40131597e+00) ==> Suspected discontinuity encountered at r=1.37500169e+00 (|T^5| = 4.67083779e+00) ==> Suspected discontinuity encountered at r=1.38500169e+00 (|T^5| = 4.04540290e+00) ==> Suspected discontinuity encountered at r=1.39500169e+00 (|T^5| = 3.49731413e+00) ==> Suspected discontinuity encountered at r=1.40500169e+00 (|T^5| = 3.03794258e+00) ==> Suspected discontinuity encountered at r=1.41500169e+00 (|T^5| = 2.63867227e+00) ==> Suspected discontinuity encountered at r=1.42500169e+00 (|T^5| = 2.28675354e+00) ==> Suspected discontinuity encountered at r=1.43500169e+00 (|T^5| = 1.99597225e+00) ==> Suspected discontinuity encountered at r=1.44500169e+00 (|T^5| = 1.73215609e+00) ==> Suspected discontinuity encountered at r=1.45500169e+00 (|T^5| = 1.51237819e+00) ==> Suspected discontinuity encountered at r=1.46500169e+00 (|T^5| = 1.31970389e+00) ==> Suspected discontinuity encountered at r=1.47500169e+00 (|T^5| = 1.14883190e+00) ==> Suspected discontinuity encountered at r=1.48500169e+00 (|T^5| = 1.00851850e+00) ----------------------------------------------------------------------------------------------------- DIMER At--Ba ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.64999964e+00 -1.62086469e+00 34 68 none Cutoff separation: 1.30071500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 7.30502977e-04 ** NO ** 2nd-Deriv -3.92969322e-04 ** NO ** 3rd-Deriv 2.41509732e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.82500,13.00715] at 1119 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtBa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtBa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtBa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtBa.dat") ==> Suspected discontinuity encountered at r=1.84499982e+00 (|T^5| = 2.09572593e+00) ==> Suspected discontinuity encountered at r=1.85499982e+00 (|T^5| = 1.86819745e+00) ==> Suspected discontinuity encountered at r=1.86499982e+00 (|T^5| = 1.69189797e+00) ==> Suspected discontinuity encountered at r=1.87499982e+00 (|T^5| = 1.52866407e+00) ==> Suspected discontinuity encountered at r=1.88499982e+00 (|T^5| = 1.34225139e+00) ==> Suspected discontinuity encountered at r=1.89499982e+00 (|T^5| = 1.24886342e+00) ==> Suspected discontinuity encountered at r=1.90499982e+00 (|T^5| = 1.10060832e+00) ==> Suspected discontinuity encountered at r=1.29749998e+01 (|T^5| = 1.02587902e+01) ----------------------------------------------------------------------------------------------------- DIMER At--Be ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.46000466e+00 -8.90072293e-01 32 64 none Cutoff separation: 8.76644999e+00 -4.19336788e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -4.19336788e-12 yes 1st-Deriv 5.95206824e-04 ** NO ** 2nd-Deriv -4.75072935e-04 ** NO ** 3rd-Deriv 4.33242235e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.23000,8.76645] at 754 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtBe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtBe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtBe.dat") ==> Suspected discontinuity encountered at r=1.25000233e+00 (|T^5| = 1.56919896e+00) ==> Suspected discontinuity encountered at r=1.26000233e+00 (|T^5| = 1.34940691e+00) ==> Suspected discontinuity encountered at r=1.27000233e+00 (|T^5| = 1.16173449e+00) ==> Suspected discontinuity encountered at r=1.28000233e+00 (|T^5| = 1.00137451e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtBe.dat") ==> Suspected discontinuity encountered at r=1.25000233e+00 (|T^5| = 2.37814051e+01) ==> Suspected discontinuity encountered at r=1.26000233e+00 (|T^5| = 2.02789822e+01) ==> Suspected discontinuity encountered at r=1.27000233e+00 (|T^5| = 1.73243341e+01) ==> Suspected discontinuity encountered at r=1.28000233e+00 (|T^5| = 1.48307871e+01) ==> Suspected discontinuity encountered at r=1.29000233e+00 (|T^5| = 1.26773129e+01) ==> Suspected discontinuity encountered at r=1.30000233e+00 (|T^5| = 1.08829843e+01) ==> Suspected discontinuity encountered at r=1.31000233e+00 (|T^5| = 9.33805926e+00) ==> Suspected discontinuity encountered at r=1.32000233e+00 (|T^5| = 8.01952023e+00) ==> Suspected discontinuity encountered at r=1.33000233e+00 (|T^5| = 6.90867733e+00) ==> Suspected discontinuity encountered at r=1.34000233e+00 (|T^5| = 5.93759185e+00) ==> Suspected discontinuity encountered at r=1.35000233e+00 (|T^5| = 5.13052159e+00) ==> Suspected discontinuity encountered at r=1.36000233e+00 (|T^5| = 4.42425494e+00) ==> Suspected discontinuity encountered at r=1.37000233e+00 (|T^5| = 3.81717112e+00) ==> Suspected discontinuity encountered at r=1.38000233e+00 (|T^5| = 3.31481197e+00) ==> Suspected discontinuity encountered at r=1.39000233e+00 (|T^5| = 2.85600999e+00) ==> Suspected discontinuity encountered at r=1.40000233e+00 (|T^5| = 2.48619181e+00) ==> Suspected discontinuity encountered at r=1.41000233e+00 (|T^5| = 2.15098714e+00) ==> Suspected discontinuity encountered at r=1.42000233e+00 (|T^5| = 1.87177906e+00) ==> Suspected discontinuity encountered at r=1.43000233e+00 (|T^5| = 1.62477497e+00) ==> Suspected discontinuity encountered at r=1.44000233e+00 (|T^5| = 1.41497924e+00) ==> Suspected discontinuity encountered at r=1.45000233e+00 (|T^5| = 1.23366681e+00) ==> Suspected discontinuity encountered at r=1.46000233e+00 (|T^5| = 1.07252951e+00) ----------------------------------------------------------------------------------------------------- DIMER At--Bh ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.90999970e+00 -2.35027994e+00 34 68 none Cutoff separation: 1.03700500e+01 -4.81484644e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -4.81484644e-12 yes 1st-Deriv 1.32863186e-03 ** NO ** 2nd-Deriv -8.96478665e-04 ** NO ** 3rd-Deriv 6.91119812e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.45500,10.37005] at 892 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtBh.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtBh.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtBh.dat") ==> Suspected discontinuity encountered at r=1.47499985e+00 (|T^5| = 1.35365826e+00) ==> Suspected discontinuity encountered at r=1.48499985e+00 (|T^5| = 1.19105607e+00) ==> Suspected discontinuity encountered at r=1.49499985e+00 (|T^5| = 1.04878897e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtBh.dat") ==> Suspected discontinuity encountered at r=1.47499985e+00 (|T^5| = 1.74073533e+01) ==> Suspected discontinuity encountered at r=1.48499985e+00 (|T^5| = 1.51680289e+01) ==> Suspected discontinuity encountered at r=1.49499985e+00 (|T^5| = 1.33377892e+01) ==> Suspected discontinuity encountered at r=1.50499985e+00 (|T^5| = 1.15976858e+01) ==> Suspected discontinuity encountered at r=1.51499985e+00 (|T^5| = 1.02216661e+01) ==> Suspected discontinuity encountered at r=1.52499985e+00 (|T^5| = 8.93632853e+00) ==> Suspected discontinuity encountered at r=1.53499985e+00 (|T^5| = 7.85214255e+00) ==> Suspected discontinuity encountered at r=1.54499985e+00 (|T^5| = 6.90129898e+00) ==> Suspected discontinuity encountered at r=1.55499985e+00 (|T^5| = 6.05577394e+00) ==> Suspected discontinuity encountered at r=1.56499985e+00 (|T^5| = 5.33840102e+00) ==> Suspected discontinuity encountered at r=1.57499985e+00 (|T^5| = 4.71037792e+00) ==> Suspected discontinuity encountered at r=1.58499985e+00 (|T^5| = 4.12732811e+00) ==> Suspected discontinuity encountered at r=1.59499985e+00 (|T^5| = 3.66567193e+00) ==> Suspected discontinuity encountered at r=1.60499985e+00 (|T^5| = 3.21606399e+00) ==> Suspected discontinuity encountered at r=1.61499985e+00 (|T^5| = 2.85577233e+00) ==> Suspected discontinuity encountered at r=1.62499985e+00 (|T^5| = 2.51646505e+00) ==> Suspected discontinuity encountered at r=1.63499985e+00 (|T^5| = 2.23018363e+00) ==> Suspected discontinuity encountered at r=1.64499985e+00 (|T^5| = 1.97183358e+00) ==> Suspected discontinuity encountered at r=1.65499985e+00 (|T^5| = 1.75315318e+00) ==> Suspected discontinuity encountered at r=1.66499985e+00 (|T^5| = 1.54497595e+00) ==> Suspected discontinuity encountered at r=1.67499985e+00 (|T^5| = 1.38175351e+00) ==> Suspected discontinuity encountered at r=1.68499985e+00 (|T^5| = 1.21811357e+00) ==> Suspected discontinuity encountered at r=1.69499985e+00 (|T^5| = 1.08331915e+00) ----------------------------------------------------------------------------------------------------- DIMER At--Bi ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.98000205e+00 -1.69585238e+00 34 68 none Cutoff separation: 1.06195000e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 9.36164162e-04 ** NO ** 2nd-Deriv -6.16908418e-04 ** NO ** 3rd-Deriv 4.64107138e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.49000,10.61950] at 913 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtBi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtBi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtBi.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtBi.dat") ==> Suspected discontinuity encountered at r=1.51000102e+00 (|T^5| = 1.04753243e+01) ==> Suspected discontinuity encountered at r=1.52000102e+00 (|T^5| = 9.13124668e+00) ==> Suspected discontinuity encountered at r=1.53000102e+00 (|T^5| = 8.07157119e+00) ==> Suspected discontinuity encountered at r=1.54000102e+00 (|T^5| = 7.05185910e+00) ==> Suspected discontinuity encountered at r=1.55000102e+00 (|T^5| = 6.20036198e+00) ==> Suspected discontinuity encountered at r=1.56000102e+00 (|T^5| = 5.47157689e+00) ==> Suspected discontinuity encountered at r=1.57000102e+00 (|T^5| = 4.79931372e+00) ==> Suspected discontinuity encountered at r=1.58000102e+00 (|T^5| = 4.23459878e+00) ==> Suspected discontinuity encountered at r=1.59000102e+00 (|T^5| = 3.73455202e+00) ==> Suspected discontinuity encountered at r=1.60000102e+00 (|T^5| = 3.29847029e+00) ==> Suspected discontinuity encountered at r=1.61000102e+00 (|T^5| = 2.90005635e+00) ==> Suspected discontinuity encountered at r=1.62000102e+00 (|T^5| = 2.58441763e+00) ==> Suspected discontinuity encountered at r=1.63000102e+00 (|T^5| = 2.26362216e+00) ==> Suspected discontinuity encountered at r=1.64000102e+00 (|T^5| = 2.01502703e+00) ==> Suspected discontinuity encountered at r=1.65000102e+00 (|T^5| = 1.79122689e+00) ==> Suspected discontinuity encountered at r=1.66000102e+00 (|T^5| = 1.57146287e+00) ==> Suspected discontinuity encountered at r=1.67000102e+00 (|T^5| = 1.40339129e+00) ==> Suspected discontinuity encountered at r=1.68000102e+00 (|T^5| = 1.25285893e+00) ==> Suspected discontinuity encountered at r=1.69000102e+00 (|T^5| = 1.09003556e+00) ----------------------------------------------------------------------------------------------------- DIMER At--Bk ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.18000233e+00 -1.31993845e+00 33 66 none Cutoff separation: 1.13322500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 6.82807910e-04 ** NO ** 2nd-Deriv -4.21604230e-04 ** NO ** 3rd-Deriv 2.97348101e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.59000,11.33225] at 975 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtBk.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtBk.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtBk.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtBk.dat") ==> Suspected discontinuity encountered at r=1.61000117e+00 (|T^5| = 4.94674209e+00) ==> Suspected discontinuity encountered at r=1.62000117e+00 (|T^5| = 4.35598317e+00) ==> Suspected discontinuity encountered at r=1.63000117e+00 (|T^5| = 3.86217909e+00) ==> Suspected discontinuity encountered at r=1.64000117e+00 (|T^5| = 3.42708500e+00) ==> Suspected discontinuity encountered at r=1.65000117e+00 (|T^5| = 3.01410054e+00) ==> Suspected discontinuity encountered at r=1.66000117e+00 (|T^5| = 2.69311888e+00) ==> Suspected discontinuity encountered at r=1.67000117e+00 (|T^5| = 2.37151733e+00) ==> Suspected discontinuity encountered at r=1.68000117e+00 (|T^5| = 2.12455632e+00) ==> Suspected discontinuity encountered at r=1.69000117e+00 (|T^5| = 1.86328317e+00) ==> Suspected discontinuity encountered at r=1.70000117e+00 (|T^5| = 1.67352659e+00) ==> Suspected discontinuity encountered at r=1.71000117e+00 (|T^5| = 1.50679831e+00) ==> Suspected discontinuity encountered at r=1.72000117e+00 (|T^5| = 1.28600225e+00) ==> Suspected discontinuity encountered at r=1.73000117e+00 (|T^5| = 1.19795554e+00) ==> Suspected discontinuity encountered at r=1.74000117e+00 (|T^5| = 1.04026263e+00) ==> Suspected discontinuity encountered at r=1.13000012e+01 (|T^5| = 1.16346961e+01) ----------------------------------------------------------------------------------------------------- DIMER At--Br ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.70000389e+00 -1.65071653e+00 32 64 none Cutoff separation: 9.62171500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.00573733e-03 ** NO ** 2nd-Deriv -7.31441262e-04 ** NO ** 3rd-Deriv 6.07450374e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.35000,9.62172] at 828 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtBr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtBr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtBr.dat") ==> Suspected discontinuity encountered at r=1.37000194e+00 (|T^5| = 1.56744075e+00) ==> Suspected discontinuity encountered at r=1.38000194e+00 (|T^5| = 1.36568572e+00) ==> Suspected discontinuity encountered at r=1.39000194e+00 (|T^5| = 1.19110776e+00) ==> Suspected discontinuity encountered at r=1.40000194e+00 (|T^5| = 1.03981104e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtBr.dat") ==> Suspected discontinuity encountered at r=1.37000194e+00 (|T^5| = 2.16772711e+01) ==> Suspected discontinuity encountered at r=1.38000194e+00 (|T^5| = 1.87273669e+01) ==> Suspected discontinuity encountered at r=1.39000194e+00 (|T^5| = 1.62681558e+01) ==> Suspected discontinuity encountered at r=1.40000194e+00 (|T^5| = 1.40460236e+01) ==> Suspected discontinuity encountered at r=1.41000194e+00 (|T^5| = 1.22210899e+01) ==> Suspected discontinuity encountered at r=1.42000194e+00 (|T^5| = 1.06096891e+01) ==> Suspected discontinuity encountered at r=1.43000194e+00 (|T^5| = 9.20320533e+00) ==> Suspected discontinuity encountered at r=1.44000194e+00 (|T^5| = 8.04692424e+00) ==> Suspected discontinuity encountered at r=1.45000194e+00 (|T^5| = 6.96701261e+00) ==> Suspected discontinuity encountered at r=1.46000194e+00 (|T^5| = 6.11020609e+00) ==> Suspected discontinuity encountered at r=1.47000194e+00 (|T^5| = 5.30884827e+00) ==> Suspected discontinuity encountered at r=1.48000194e+00 (|T^5| = 4.65155807e+00) ==> Suspected discontinuity encountered at r=1.49000194e+00 (|T^5| = 4.05704290e+00) ==> Suspected discontinuity encountered at r=1.50000194e+00 (|T^5| = 3.55795833e+00) ==> Suspected discontinuity encountered at r=1.51000194e+00 (|T^5| = 3.11168915e+00) ==> Suspected discontinuity encountered at r=1.52000194e+00 (|T^5| = 2.72626482e+00) ==> Suspected discontinuity encountered at r=1.53000194e+00 (|T^5| = 2.40366639e+00) ==> Suspected discontinuity encountered at r=1.54000194e+00 (|T^5| = 2.08951837e+00) ==> Suspected discontinuity encountered at r=1.55000194e+00 (|T^5| = 1.85745458e+00) ==> Suspected discontinuity encountered at r=1.56000194e+00 (|T^5| = 1.62417707e+00) ==> Suspected discontinuity encountered at r=1.57000194e+00 (|T^5| = 1.42664526e+00) ==> Suspected discontinuity encountered at r=1.58000194e+00 (|T^5| = 1.26526683e+00) ==> Suspected discontinuity encountered at r=1.59000194e+00 (|T^5| = 1.10831309e+00) ==> Suspected discontinuity encountered at r=9.59000194e+00 (|T^5| = 1.56795290e+01) ----------------------------------------------------------------------------------------------------- DIMER At--C ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.26000438e+00 -2.96772494e+00 31 62 none Cutoff separation: 8.05373000e+00 -3.14547216e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -3.14547216e-12 yes 1st-Deriv 2.16019632e-03 ** NO ** 2nd-Deriv -1.87677540e-03 ** NO ** 3rd-Deriv 1.86298542e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.13000,8.05373] at 693 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtC.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtC.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtC.dat") ==> Suspected discontinuity encountered at r=1.15000219e+00 (|T^5| = 9.16904355e+00) ==> Suspected discontinuity encountered at r=1.16000219e+00 (|T^5| = 7.78261650e+00) ==> Suspected discontinuity encountered at r=1.17000219e+00 (|T^5| = 6.61504934e+00) ==> Suspected discontinuity encountered at r=1.18000219e+00 (|T^5| = 5.63041188e+00) ==> Suspected discontinuity encountered at r=1.19000219e+00 (|T^5| = 4.79883511e+00) ==> Suspected discontinuity encountered at r=1.20000219e+00 (|T^5| = 4.09548132e+00) ==> Suspected discontinuity encountered at r=1.21000219e+00 (|T^5| = 3.49985794e+00) ==> Suspected discontinuity encountered at r=1.22000219e+00 (|T^5| = 2.99462939e+00) ==> Suspected discontinuity encountered at r=1.23000219e+00 (|T^5| = 2.56566439e+00) ==> Suspected discontinuity encountered at r=1.24000219e+00 (|T^5| = 2.20080922e+00) ==> Suspected discontinuity encountered at r=1.25000219e+00 (|T^5| = 1.89020890e+00) ==> Suspected discontinuity encountered at r=1.26000219e+00 (|T^5| = 1.62537314e+00) ==> Suspected discontinuity encountered at r=1.27000219e+00 (|T^5| = 1.39930732e+00) ==> Suspected discontinuity encountered at r=1.28000219e+00 (|T^5| = 1.20609585e+00) ==> Suspected discontinuity encountered at r=1.29000219e+00 (|T^5| = 1.04076033e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtC.dat") ==> Suspected discontinuity encountered at r=1.15000219e+00 (|T^5| = 1.50939899e+02) ==> Suspected discontinuity encountered at r=1.16000219e+00 (|T^5| = 1.27050847e+02) ==> Suspected discontinuity encountered at r=1.17000219e+00 (|T^5| = 1.07107277e+02) ==> Suspected discontinuity encountered at r=1.18000219e+00 (|T^5| = 9.03173092e+01) ==> Suspected discontinuity encountered at r=1.19000219e+00 (|T^5| = 7.63960608e+01) ==> Suspected discontinuity encountered at r=1.20000219e+00 (|T^5| = 6.46286265e+01) ==> Suspected discontinuity encountered at r=1.21000219e+00 (|T^5| = 5.47944560e+01) ==> Suspected discontinuity encountered at r=1.22000219e+00 (|T^5| = 4.64708920e+01) ==> Suspected discontinuity encountered at r=1.23000219e+00 (|T^5| = 3.95424758e+01) ==> Suspected discontinuity encountered at r=1.24000219e+00 (|T^5| = 3.35916017e+01) ==> Suspected discontinuity encountered at r=1.25000219e+00 (|T^5| = 2.86617235e+01) ==> Suspected discontinuity encountered at r=1.26000219e+00 (|T^5| = 2.44328793e+01) ==> Suspected discontinuity encountered at r=1.27000219e+00 (|T^5| = 2.08735737e+01) ==> Suspected discontinuity encountered at r=1.28000219e+00 (|T^5| = 1.78547478e+01) ==> Suspected discontinuity encountered at r=1.29000219e+00 (|T^5| = 1.52854373e+01) ==> Suspected discontinuity encountered at r=1.30000219e+00 (|T^5| = 1.31031621e+01) ==> Suspected discontinuity encountered at r=1.31000219e+00 (|T^5| = 1.12518675e+01) ==> Suspected discontinuity encountered at r=1.32000219e+00 (|T^5| = 9.65505800e+00) ==> Suspected discontinuity encountered at r=1.33000219e+00 (|T^5| = 8.32882952e+00) ==> Suspected discontinuity encountered at r=1.34000219e+00 (|T^5| = 7.14808768e+00) ==> Suspected discontinuity encountered at r=1.35000219e+00 (|T^5| = 6.17986449e+00) ==> Suspected discontinuity encountered at r=1.36000219e+00 (|T^5| = 5.32777063e+00) ==> Suspected discontinuity encountered at r=1.37000219e+00 (|T^5| = 4.60292626e+00) ==> Suspected discontinuity encountered at r=1.38000219e+00 (|T^5| = 3.98513803e+00) ==> Suspected discontinuity encountered at r=1.39000219e+00 (|T^5| = 3.44465544e+00) ==> Suspected discontinuity encountered at r=1.40000219e+00 (|T^5| = 2.99188510e+00) ==> Suspected discontinuity encountered at r=1.41000219e+00 (|T^5| = 2.59184688e+00) ==> Suspected discontinuity encountered at r=1.42000219e+00 (|T^5| = 2.25217588e+00) ==> Suspected discontinuity encountered at r=1.43000219e+00 (|T^5| = 1.95752442e+00) ==> Suspected discontinuity encountered at r=1.44000219e+00 (|T^5| = 1.70497326e+00) ==> Suspected discontinuity encountered at r=1.45000219e+00 (|T^5| = 1.48298185e+00) ==> Suspected discontinuity encountered at r=1.46000219e+00 (|T^5| = 1.29400975e+00) ==> Suspected discontinuity encountered at r=1.47000219e+00 (|T^5| = 1.12873599e+00) ----------------------------------------------------------------------------------------------------- DIMER At--Ca ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.26000021e+00 -4.28322666e-01 33 66 none Cutoff separation: 1.16173500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.16132756e-04 ** NO ** 2nd-Deriv -1.30176815e-04 ** NO ** 3rd-Deriv 8.95614091e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.63000,11.61735] at 999 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtCa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtCa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtCa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtCa.dat") ==> Suspected discontinuity encountered at r=1.65000010e+00 (|T^5| = 1.32509975e+00) ==> Suspected discontinuity encountered at r=1.66000010e+00 (|T^5| = 1.17018027e+00) ==> Suspected discontinuity encountered at r=1.67000010e+00 (|T^5| = 1.04346161e+00) ----------------------------------------------------------------------------------------------------- DIMER At--Cd ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.94000311e+00 -2.28453570e-01 34 68 none Cutoff separation: 1.04770000e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.27826063e-04 ** NO ** 2nd-Deriv -8.53700096e-05 ** NO ** 3rd-Deriv 6.51346795e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.47000,10.47700] at 901 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtCd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtCd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtCd.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtCd.dat") ==> Suspected discontinuity encountered at r=1.49000155e+00 (|T^5| = 1.56469282e+00) ==> Suspected discontinuity encountered at r=1.50000155e+00 (|T^5| = 1.36434151e+00) ==> Suspected discontinuity encountered at r=1.51000155e+00 (|T^5| = 1.19913165e+00) ==> Suspected discontinuity encountered at r=1.52000155e+00 (|T^5| = 1.05042624e+00) ----------------------------------------------------------------------------------------------------- DIMER At--Ce ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.54000397e+00 -1.88513857e+00 33 66 none Cutoff separation: 1.26151500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 8.76015903e-04 ** NO ** 2nd-Deriv -4.85907716e-04 ** NO ** 3rd-Deriv 3.07807471e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.77000,12.61515] at 1085 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtCe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtCe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtCe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtCe.dat") ==> Suspected discontinuity encountered at r=1.79000199e+00 (|T^5| = 3.02673641e+00) ==> Suspected discontinuity encountered at r=1.80000199e+00 (|T^5| = 2.79795737e+00) ==> Suspected discontinuity encountered at r=1.81000199e+00 (|T^5| = 2.45464750e+00) ==> Suspected discontinuity encountered at r=1.82000199e+00 (|T^5| = 2.21327431e+00) ==> Suspected discontinuity encountered at r=1.83000199e+00 (|T^5| = 1.99785695e+00) ==> Suspected discontinuity encountered at r=1.84000199e+00 (|T^5| = 1.76393102e+00) ==> Suspected discontinuity encountered at r=1.85000199e+00 (|T^5| = 1.60659523e+00) ==> Suspected discontinuity encountered at r=1.86000199e+00 (|T^5| = 1.43526938e+00) ==> Suspected discontinuity encountered at r=1.87000199e+00 (|T^5| = 1.28773606e+00) ==> Suspected discontinuity encountered at r=1.88000199e+00 (|T^5| = 1.15826902e+00) ==> Suspected discontinuity encountered at r=1.89000199e+00 (|T^5| = 1.04045942e+00) ----------------------------------------------------------------------------------------------------- DIMER At--Cf ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.18000233e+00 -9.26686990e-01 33 66 none Cutoff separation: 1.13322500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 4.79377814e-04 ** NO ** 2nd-Deriv -2.95994981e-04 ** NO ** 3rd-Deriv 2.08758687e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.59000,11.33225] at 975 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtCf.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtCf.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtCf.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtCf.dat") ==> Suspected discontinuity encountered at r=1.61000117e+00 (|T^5| = 3.47010152e+00) ==> Suspected discontinuity encountered at r=1.62000117e+00 (|T^5| = 3.06166435e+00) ==> Suspected discontinuity encountered at r=1.63000117e+00 (|T^5| = 2.70972828e+00) ==> Suspected discontinuity encountered at r=1.64000117e+00 (|T^5| = 2.40613085e+00) ==> Suspected discontinuity encountered at r=1.65000117e+00 (|T^5| = 2.11657890e+00) ==> Suspected discontinuity encountered at r=1.66000117e+00 (|T^5| = 1.89010381e+00) ==> Suspected discontinuity encountered at r=1.67000117e+00 (|T^5| = 1.66543746e+00) ==> Suspected discontinuity encountered at r=1.68000117e+00 (|T^5| = 1.49153953e+00) ==> Suspected discontinuity encountered at r=1.69000117e+00 (|T^5| = 1.30842803e+00) ==> Suspected discontinuity encountered at r=1.70000117e+00 (|T^5| = 1.17411954e+00) ==> Suspected discontinuity encountered at r=1.71000117e+00 (|T^5| = 1.05814873e+00) ==> Suspected discontinuity encountered at r=1.13000012e+01 (|T^5| = 8.16835171e+00) ----------------------------------------------------------------------------------------------------- DIMER At--Cl ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.52000026e+00 -2.48981964e+00 32 64 none Cutoff separation: 8.98026501e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.62532573e-03 ** NO ** 2nd-Deriv -1.26641805e-03 ** NO ** 3rd-Deriv 1.12670946e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.26000,8.98027] at 773 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtCl.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtCl.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtCl.dat") ==> Suspected discontinuity encountered at r=1.28000013e+00 (|T^5| = 3.74096301e+00) ==> Suspected discontinuity encountered at r=1.29000013e+00 (|T^5| = 3.22826781e+00) ==> Suspected discontinuity encountered at r=1.30000013e+00 (|T^5| = 2.78898096e+00) ==> Suspected discontinuity encountered at r=1.31000013e+00 (|T^5| = 2.41212607e+00) ==> Suspected discontinuity encountered at r=1.32000013e+00 (|T^5| = 2.08855090e+00) ==> Suspected discontinuity encountered at r=1.33000013e+00 (|T^5| = 1.81029221e+00) ==> Suspected discontinuity encountered at r=1.34000013e+00 (|T^5| = 1.57078451e+00) ==> Suspected discontinuity encountered at r=1.35000013e+00 (|T^5| = 1.36441516e+00) ==> Suspected discontinuity encountered at r=1.36000013e+00 (|T^5| = 1.18636929e+00) ==> Suspected discontinuity encountered at r=1.37000013e+00 (|T^5| = 1.03260982e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtCl.dat") ==> Suspected discontinuity encountered at r=1.28000013e+00 (|T^5| = 5.53521257e+01) ==> Suspected discontinuity encountered at r=1.29000013e+00 (|T^5| = 4.74096040e+01) ==> Suspected discontinuity encountered at r=1.30000013e+00 (|T^5| = 4.06515007e+01) ==> Suspected discontinuity encountered at r=1.31000013e+00 (|T^5| = 3.48466857e+01) ==> Suspected discontinuity encountered at r=1.32000013e+00 (|T^5| = 3.00131077e+01) ==> Suspected discontinuity encountered at r=1.33000013e+00 (|T^5| = 2.57578819e+01) ==> Suspected discontinuity encountered at r=1.34000013e+00 (|T^5| = 2.22196775e+01) ==> Suspected discontinuity encountered at r=1.35000013e+00 (|T^5| = 1.91554111e+01) ==> Suspected discontinuity encountered at r=1.36000013e+00 (|T^5| = 1.65083942e+01) ==> Suspected discontinuity encountered at r=1.37000013e+00 (|T^5| = 1.42977343e+01) ==> Suspected discontinuity encountered at r=1.38000013e+00 (|T^5| = 1.23538286e+01) ==> Suspected discontinuity encountered at r=1.39000013e+00 (|T^5| = 1.06816477e+01) ==> Suspected discontinuity encountered at r=1.40000013e+00 (|T^5| = 9.28666634e+00) ==> Suspected discontinuity encountered at r=1.41000013e+00 (|T^5| = 8.03788517e+00) ==> Suspected discontinuity encountered at r=1.42000013e+00 (|T^5| = 6.98624376e+00) ==> Suspected discontinuity encountered at r=1.43000013e+00 (|T^5| = 6.08066953e+00) ==> Suspected discontinuity encountered at r=1.44000013e+00 (|T^5| = 5.27895320e+00) ==> Suspected discontinuity encountered at r=1.45000013e+00 (|T^5| = 4.60832298e+00) ==> Suspected discontinuity encountered at r=1.46000013e+00 (|T^5| = 4.01447856e+00) ==> Suspected discontinuity encountered at r=1.47000013e+00 (|T^5| = 3.50147342e+00) ==> Suspected discontinuity encountered at r=1.48000013e+00 (|T^5| = 3.06419126e+00) ==> Suspected discontinuity encountered at r=1.49000013e+00 (|T^5| = 2.67120932e+00) ==> Suspected discontinuity encountered at r=1.50000013e+00 (|T^5| = 2.34523280e+00) ==> Suspected discontinuity encountered at r=1.51000013e+00 (|T^5| = 2.04900275e+00) ==> Suspected discontinuity encountered at r=1.52000013e+00 (|T^5| = 1.79734699e+00) ==> Suspected discontinuity encountered at r=1.53000013e+00 (|T^5| = 1.57723487e+00) ==> Suspected discontinuity encountered at r=1.54000013e+00 (|T^5| = 1.38658471e+00) ==> Suspected discontinuity encountered at r=1.55000013e+00 (|T^5| = 1.21508359e+00) ==> Suspected discontinuity encountered at r=1.56000013e+00 (|T^5| = 1.07165492e+00) ==> Suspected discontinuity encountered at r=8.95000013e+00 (|T^5| = 4.19711537e+00) ----------------------------------------------------------------------------------------------------- DIMER At--Cm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.19000347e+00 -1.61642426e+00 33 66 none Cutoff separation: 1.13679000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 8.33554022e-04 ** NO ** 2nd-Deriv -5.13081875e-04 ** NO ** 3rd-Deriv 3.60694555e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.59500,11.36790] at 978 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtCm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtCm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtCm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtCm.dat") ==> Suspected discontinuity encountered at r=1.61500173e+00 (|T^5| = 5.88833149e+00) ==> Suspected discontinuity encountered at r=1.62500173e+00 (|T^5| = 5.22960841e+00) ==> Suspected discontinuity encountered at r=1.63500173e+00 (|T^5| = 4.60707629e+00) ==> Suspected discontinuity encountered at r=1.64500173e+00 (|T^5| = 4.10736260e+00) ==> Suspected discontinuity encountered at r=1.65500173e+00 (|T^5| = 3.60149873e+00) ==> Suspected discontinuity encountered at r=1.66500173e+00 (|T^5| = 3.23461628e+00) ==> Suspected discontinuity encountered at r=1.67500173e+00 (|T^5| = 2.83923348e+00) ==> Suspected discontinuity encountered at r=1.68500173e+00 (|T^5| = 2.53716724e+00) ==> Suspected discontinuity encountered at r=1.69500173e+00 (|T^5| = 2.23275153e+00) ==> Suspected discontinuity encountered at r=1.70500173e+00 (|T^5| = 2.04478186e+00) ==> Suspected discontinuity encountered at r=1.71500173e+00 (|T^5| = 1.74979139e+00) ==> Suspected discontinuity encountered at r=1.72500173e+00 (|T^5| = 1.57784349e+00) ==> Suspected discontinuity encountered at r=1.73500173e+00 (|T^5| = 1.43307495e+00) ==> Suspected discontinuity encountered at r=1.74500173e+00 (|T^5| = 1.24338108e+00) ==> Suspected discontinuity encountered at r=1.75500173e+00 (|T^5| = 1.13788850e+00) ==> Suspected discontinuity encountered at r=1.13350017e+01 (|T^5| = 1.18118407e+01) ----------------------------------------------------------------------------------------------------- DIMER At--Cn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.72000055e+00 -2.37731149e-01 32 64 none Cutoff separation: 9.69298500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.43777371e-04 ** NO ** 2nd-Deriv -1.03789706e-04 ** NO ** 3rd-Deriv 8.55848282e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.36000,9.69299] at 834 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtCn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtCn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtCn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtCn.dat") ==> Suspected discontinuity encountered at r=1.38000027e+00 (|T^5| = 2.95201132e+00) ==> Suspected discontinuity encountered at r=1.39000027e+00 (|T^5| = 2.55341986e+00) ==> Suspected discontinuity encountered at r=1.40000027e+00 (|T^5| = 2.21503024e+00) ==> Suspected discontinuity encountered at r=1.41000027e+00 (|T^5| = 1.92094199e+00) ==> Suspected discontinuity encountered at r=1.42000027e+00 (|T^5| = 1.66994514e+00) ==> Suspected discontinuity encountered at r=1.43000027e+00 (|T^5| = 1.44921054e+00) ==> Suspected discontinuity encountered at r=1.44000027e+00 (|T^5| = 1.26412711e+00) ==> Suspected discontinuity encountered at r=1.45000027e+00 (|T^5| = 1.09853070e+00) ==> Suspected discontinuity encountered at r=9.66000027e+00 (|T^5| = 1.74521939e+00) ----------------------------------------------------------------------------------------------------- DIMER At--Co ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.75999948e+00 -1.32917666e+00 32 64 none Cutoff separation: 9.83552999e+00 -6.88133101e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -6.88133101e-12 yes 1st-Deriv 7.92219802e-04 ** NO ** 2nd-Deriv -5.63591035e-04 ** NO ** 3rd-Deriv 4.58100271e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.38000,9.83553] at 846 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtCo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtCo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtCo.dat") ==> Suspected discontinuity encountered at r=1.39999974e+00 (|T^5| = 1.09011292e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtCo.dat") ==> Suspected discontinuity encountered at r=1.39999974e+00 (|T^5| = 1.47548224e+01) ==> Suspected discontinuity encountered at r=1.40999974e+00 (|T^5| = 1.28003811e+01) ==> Suspected discontinuity encountered at r=1.41999974e+00 (|T^5| = 1.11094513e+01) ==> Suspected discontinuity encountered at r=1.42999974e+00 (|T^5| = 9.67771002e+00) ==> Suspected discontinuity encountered at r=1.43999974e+00 (|T^5| = 8.40280854e+00) ==> Suspected discontinuity encountered at r=1.44999974e+00 (|T^5| = 7.33196605e+00) ==> Suspected discontinuity encountered at r=1.45999974e+00 (|T^5| = 6.38969433e+00) ==> Suspected discontinuity encountered at r=1.46999974e+00 (|T^5| = 5.56716825e+00) ==> Suspected discontinuity encountered at r=1.47999974e+00 (|T^5| = 4.87991476e+00) ==> Suspected discontinuity encountered at r=1.48999974e+00 (|T^5| = 4.25428211e+00) ==> Suspected discontinuity encountered at r=1.49999974e+00 (|T^5| = 3.72395748e+00) ==> Suspected discontinuity encountered at r=1.50999974e+00 (|T^5| = 3.26784202e+00) ==> Suspected discontinuity encountered at r=1.51999974e+00 (|T^5| = 2.86086085e+00) ==> Suspected discontinuity encountered at r=1.52999974e+00 (|T^5| = 2.50470015e+00) ==> Suspected discontinuity encountered at r=1.53999974e+00 (|T^5| = 2.21307001e+00) ==> Suspected discontinuity encountered at r=1.54999974e+00 (|T^5| = 1.92883441e+00) ==> Suspected discontinuity encountered at r=1.55999974e+00 (|T^5| = 1.71039167e+00) ==> Suspected discontinuity encountered at r=1.56999974e+00 (|T^5| = 1.49627880e+00) ==> Suspected discontinuity encountered at r=1.57999974e+00 (|T^5| = 1.32535765e+00) ==> Suspected discontinuity encountered at r=1.58999974e+00 (|T^5| = 1.16037735e+00) ==> Suspected discontinuity encountered at r=1.59999974e+00 (|T^5| = 1.03284742e+00) ----------------------------------------------------------------------------------------------------- DIMER At--Cr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.89000304e+00 -1.45773042e+00 34 68 none Cutoff separation: 1.02987950e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 8.29765067e-04 ** NO ** 2nd-Deriv -5.63761420e-04 ** NO ** 3rd-Deriv 4.37329800e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.44500,10.29880] at 886 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtCr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtCr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtCr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtCr.dat") ==> Suspected discontinuity encountered at r=1.46500152e+00 (|T^5| = 1.13754793e+01) ==> Suspected discontinuity encountered at r=1.47500152e+00 (|T^5| = 9.93725010e+00) ==> Suspected discontinuity encountered at r=1.48500152e+00 (|T^5| = 8.66167554e+00) ==> Suspected discontinuity encountered at r=1.49500152e+00 (|T^5| = 7.60020981e+00) ==> Suspected discontinuity encountered at r=1.50500152e+00 (|T^5| = 6.64316518e+00) ==> Suspected discontinuity encountered at r=1.51500152e+00 (|T^5| = 5.82609886e+00) ==> Suspected discontinuity encountered at r=1.52500152e+00 (|T^5| = 5.10068145e+00) ==> Suspected discontinuity encountered at r=1.53500152e+00 (|T^5| = 4.48109836e+00) ==> Suspected discontinuity encountered at r=1.54500152e+00 (|T^5| = 3.94925759e+00) ==> Suspected discontinuity encountered at r=1.55500152e+00 (|T^5| = 3.45257272e+00) ==> Suspected discontinuity encountered at r=1.56500152e+00 (|T^5| = 3.04682552e+00) ==> Suspected discontinuity encountered at r=1.57500152e+00 (|T^5| = 2.68810090e+00) ==> Suspected discontinuity encountered at r=1.58500152e+00 (|T^5| = 2.36334794e+00) ==> Suspected discontinuity encountered at r=1.59500152e+00 (|T^5| = 2.08232505e+00) ==> Suspected discontinuity encountered at r=1.60500152e+00 (|T^5| = 1.84915046e+00) ==> Suspected discontinuity encountered at r=1.61500152e+00 (|T^5| = 1.61889368e+00) ==> Suspected discontinuity encountered at r=1.62500152e+00 (|T^5| = 1.44225025e+00) ==> Suspected discontinuity encountered at r=1.63500152e+00 (|T^5| = 1.27379820e+00) ==> Suspected discontinuity encountered at r=1.64500152e+00 (|T^5| = 1.12401176e+00) ==> Suspected discontinuity encountered at r=1.65500152e+00 (|T^5| = 1.00111586e+00) ----------------------------------------------------------------------------------------------------- DIMER At--Cs ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.94000455e+00 -7.59016948e-01 34 68 none Cutoff separation: 1.40405500e+01 -1.24053751e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.24053751e-12 yes 1st-Deriv 3.16910280e-04 ** NO ** 2nd-Deriv -1.57931352e-04 ** NO ** 3rd-Deriv 8.99245904e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.97000,14.04055] at 1208 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtCs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtCs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtCs.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtCs.dat") ==> Suspected discontinuity encountered at r=1.40100023e+01 (|T^5| = 1.04198027e+00) ----------------------------------------------------------------------------------------------------- DIMER At--Cu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.82000069e+00 -1.68142431e+00 34 68 none Cutoff separation: 1.00493450e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 9.80847824e-04 ** NO ** 2nd-Deriv -6.82939958e-04 ** NO ** 3rd-Deriv 5.43207917e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.41000,10.04935] at 864 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtCu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtCu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtCu.dat") ==> Suspected discontinuity encountered at r=1.43000035e+00 (|T^5| = 1.19466919e+00) ==> Suspected discontinuity encountered at r=1.44000035e+00 (|T^5| = 1.04685857e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtCu.dat") ==> Suspected discontinuity encountered at r=1.43000035e+00 (|T^5| = 1.58152796e+01) ==> Suspected discontinuity encountered at r=1.44000035e+00 (|T^5| = 1.37666175e+01) ==> Suspected discontinuity encountered at r=1.45000035e+00 (|T^5| = 1.20167348e+01) ==> Suspected discontinuity encountered at r=1.46000035e+00 (|T^5| = 1.04457531e+01) ==> Suspected discontinuity encountered at r=1.47000035e+00 (|T^5| = 9.13819252e+00) ==> Suspected discontinuity encountered at r=1.48000035e+00 (|T^5| = 7.98045195e+00) ==> Suspected discontinuity encountered at r=1.49000035e+00 (|T^5| = 6.96161647e+00) ==> Suspected discontinuity encountered at r=1.50000035e+00 (|T^5| = 6.11227273e+00) ==> Suspected discontinuity encountered at r=1.51000035e+00 (|T^5| = 5.34060759e+00) ==> Suspected discontinuity encountered at r=1.52000035e+00 (|T^5| = 4.68749576e+00) ==> Suspected discontinuity encountered at r=1.53000035e+00 (|T^5| = 4.10621884e+00) ==> Suspected discontinuity encountered at r=1.54000035e+00 (|T^5| = 3.61867827e+00) ==> Suspected discontinuity encountered at r=1.55000035e+00 (|T^5| = 3.16423508e+00) ==> Suspected discontinuity encountered at r=1.56000035e+00 (|T^5| = 2.79457476e+00) ==> Suspected discontinuity encountered at r=1.57000035e+00 (|T^5| = 2.46039184e+00) ==> Suspected discontinuity encountered at r=1.58000035e+00 (|T^5| = 2.15492786e+00) ==> Suspected discontinuity encountered at r=1.59000035e+00 (|T^5| = 1.91741646e+00) ==> Suspected discontinuity encountered at r=1.60000035e+00 (|T^5| = 1.68166869e+00) ==> Suspected discontinuity encountered at r=1.61000035e+00 (|T^5| = 1.48407097e+00) ==> Suspected discontinuity encountered at r=1.62000035e+00 (|T^5| = 1.31826841e+00) ==> Suspected discontinuity encountered at r=1.63000035e+00 (|T^5| = 1.16090991e+00) ==> Suspected discontinuity encountered at r=1.64000035e+00 (|T^5| = 1.02737379e+00) ----------------------------------------------------------------------------------------------------- DIMER At--Db ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.99000318e+00 -2.23206752e+00 34 68 none Cutoff separation: 1.06551500e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.22804239e-03 ** NO ** 2nd-Deriv -8.06511528e-04 ** NO ** 3rd-Deriv 6.04772786e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.49500,10.65515] at 917 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtDb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtDb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtDb.dat") ==> Suspected discontinuity encountered at r=1.51500159e+00 (|T^5| = 1.07230486e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtDb.dat") ==> Suspected discontinuity encountered at r=1.51500159e+00 (|T^5| = 1.34359283e+01) ==> Suspected discontinuity encountered at r=1.52500159e+00 (|T^5| = 1.17429770e+01) ==> Suspected discontinuity encountered at r=1.53500159e+00 (|T^5| = 1.03455901e+01) ==> Suspected discontinuity encountered at r=1.54500159e+00 (|T^5| = 9.05001074e+00) ==> Suspected discontinuity encountered at r=1.55500159e+00 (|T^5| = 7.98812405e+00) ==> Suspected discontinuity encountered at r=1.56500159e+00 (|T^5| = 7.01923010e+00) ==> Suspected discontinuity encountered at r=1.57500159e+00 (|T^5| = 6.17082080e+00) ==> Suspected discontinuity encountered at r=1.58500159e+00 (|T^5| = 5.45656807e+00) ==> Suspected discontinuity encountered at r=1.59500159e+00 (|T^5| = 4.80210547e+00) ==> Suspected discontinuity encountered at r=1.60500159e+00 (|T^5| = 4.24132026e+00) ==> Suspected discontinuity encountered at r=1.61500159e+00 (|T^5| = 3.74805511e+00) ==> Suspected discontinuity encountered at r=1.62500159e+00 (|T^5| = 3.31711973e+00) ==> Suspected discontinuity encountered at r=1.63500159e+00 (|T^5| = 2.92367519e+00) ==> Suspected discontinuity encountered at r=1.64500159e+00 (|T^5| = 2.60387198e+00) ==> Suspected discontinuity encountered at r=1.65500159e+00 (|T^5| = 2.29747587e+00) ==> Suspected discontinuity encountered at r=1.66500159e+00 (|T^5| = 2.03653761e+00) ==> Suspected discontinuity encountered at r=1.67500159e+00 (|T^5| = 1.81171282e+00) ==> Suspected discontinuity encountered at r=1.68500159e+00 (|T^5| = 1.61225084e+00) ==> Suspected discontinuity encountered at r=1.69500159e+00 (|T^5| = 1.41550176e+00) ==> Suspected discontinuity encountered at r=1.70500159e+00 (|T^5| = 1.28877393e+00) ==> Suspected discontinuity encountered at r=1.71500159e+00 (|T^5| = 1.12265236e+00) ==> Suspected discontinuity encountered at r=1.06250016e+01 (|T^5| = 1.44767869e+00) ----------------------------------------------------------------------------------------------------- DIMER At--Ds ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.78000176e+00 -1.97680099e+00 34 68 none Cutoff separation: 9.90680000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.16974917e-03 ** NO ** 2nd-Deriv -8.26243260e-04 ** NO ** 3rd-Deriv 6.66424355e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.39000,9.90680] at 852 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtDs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtDs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtDs.dat") ==> Suspected discontinuity encountered at r=1.41000088e+00 (|T^5| = 1.54501049e+00) ==> Suspected discontinuity encountered at r=1.42000088e+00 (|T^5| = 1.35139999e+00) ==> Suspected discontinuity encountered at r=1.43000088e+00 (|T^5| = 1.18315074e+00) ==> Suspected discontinuity encountered at r=1.44000088e+00 (|T^5| = 1.03680441e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtDs.dat") ==> Suspected discontinuity encountered at r=1.41000088e+00 (|T^5| = 2.07583164e+01) ==> Suspected discontinuity encountered at r=1.42000088e+00 (|T^5| = 1.80282964e+01) ==> Suspected discontinuity encountered at r=1.43000088e+00 (|T^5| = 1.57081015e+01) ==> Suspected discontinuity encountered at r=1.44000088e+00 (|T^5| = 1.35966470e+01) ==> Suspected discontinuity encountered at r=1.45000088e+00 (|T^5| = 1.19226180e+01) ==> Suspected discontinuity encountered at r=1.46000088e+00 (|T^5| = 1.03338148e+01) ==> Suspected discontinuity encountered at r=1.47000088e+00 (|T^5| = 9.06158713e+00) ==> Suspected discontinuity encountered at r=1.48000088e+00 (|T^5| = 7.89147220e+00) ==> Suspected discontinuity encountered at r=1.49000088e+00 (|T^5| = 6.90176157e+00) ==> Suspected discontinuity encountered at r=1.50000088e+00 (|T^5| = 6.05861426e+00) ==> Suspected discontinuity encountered at r=1.51000088e+00 (|T^5| = 5.27427870e+00) ==> Suspected discontinuity encountered at r=1.52000088e+00 (|T^5| = 4.65193162e+00) ==> Suspected discontinuity encountered at r=1.53000088e+00 (|T^5| = 4.07524477e+00) ==> Suspected discontinuity encountered at r=1.54000088e+00 (|T^5| = 3.56255650e+00) ==> Suspected discontinuity encountered at r=1.55000088e+00 (|T^5| = 3.15213018e+00) ==> Suspected discontinuity encountered at r=1.56000088e+00 (|T^5| = 2.76006532e+00) ==> Suspected discontinuity encountered at r=1.57000088e+00 (|T^5| = 2.43472372e+00) ==> Suspected discontinuity encountered at r=1.58000088e+00 (|T^5| = 2.14296983e+00) ==> Suspected discontinuity encountered at r=1.59000088e+00 (|T^5| = 1.88883747e+00) ==> Suspected discontinuity encountered at r=1.60000088e+00 (|T^5| = 1.66818642e+00) ==> Suspected discontinuity encountered at r=1.61000088e+00 (|T^5| = 1.47586688e+00) ==> Suspected discontinuity encountered at r=1.62000088e+00 (|T^5| = 1.29783742e+00) ==> Suspected discontinuity encountered at r=1.63000088e+00 (|T^5| = 1.15224786e+00) ==> Suspected discontinuity encountered at r=1.64000088e+00 (|T^5| = 1.02043779e+00) ----------------------------------------------------------------------------------------------------- DIMER At--Dy ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.42000155e+00 -9.76813850e-01 33 66 none Cutoff separation: 1.21875000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 4.69851346e-04 ** NO ** 2nd-Deriv -2.69754970e-04 ** NO ** 3rd-Deriv 1.76895340e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.71000,12.18750] at 1048 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtDy.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtDy.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtDy.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtDy.dat") ==> Suspected discontinuity encountered at r=1.73000078e+00 (|T^5| = 2.10586723e+00) ==> Suspected discontinuity encountered at r=1.74000078e+00 (|T^5| = 1.85072413e+00) ==> Suspected discontinuity encountered at r=1.75000078e+00 (|T^5| = 1.67357287e+00) ==> Suspected discontinuity encountered at r=1.76000078e+00 (|T^5| = 1.46930137e+00) ==> Suspected discontinuity encountered at r=1.77000078e+00 (|T^5| = 1.32669059e+00) ==> Suspected discontinuity encountered at r=1.78000078e+00 (|T^5| = 1.18228647e+00) ==> Suspected discontinuity encountered at r=1.79000078e+00 (|T^5| = 1.05328712e+00) ----------------------------------------------------------------------------------------------------- DIMER At--Er ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.39000375e+00 -1.01070265e+00 33 66 none Cutoff separation: 1.20806000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 4.90453954e-04 ** NO ** 2nd-Deriv -2.84072934e-04 ** NO ** 3rd-Deriv 1.87945937e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.69500,12.08060] at 1039 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtEr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtEr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtEr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtEr.dat") ==> Suspected discontinuity encountered at r=1.71500188e+00 (|T^5| = 2.29159112e+00) ==> Suspected discontinuity encountered at r=1.72500188e+00 (|T^5| = 2.03271126e+00) ==> Suspected discontinuity encountered at r=1.73500188e+00 (|T^5| = 1.85578959e+00) ==> Suspected discontinuity encountered at r=1.74500188e+00 (|T^5| = 1.63541198e+00) ==> Suspected discontinuity encountered at r=1.75500188e+00 (|T^5| = 1.45223305e+00) ==> Suspected discontinuity encountered at r=1.76500188e+00 (|T^5| = 1.30515324e+00) ==> Suspected discontinuity encountered at r=1.77500188e+00 (|T^5| = 1.16035850e+00) ==> Suspected discontinuity encountered at r=1.78500188e+00 (|T^5| = 1.04788181e+00) ----------------------------------------------------------------------------------------------------- DIMER At--Es ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.15000453e+00 -9.26686990e-01 33 66 none Cutoff separation: 1.12253500e+01 -1.25451949e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.25451949e-13 yes 1st-Deriv 4.83943048e-04 ** NO ** 2nd-Deriv -3.01654990e-04 ** NO ** 3rd-Deriv 2.14834916e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.57500,11.22535] at 966 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtEs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtEs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtEs.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtEs.dat") ==> Suspected discontinuity encountered at r=1.59500226e+00 (|T^5| = 3.73067087e+00) ==> Suspected discontinuity encountered at r=1.60500226e+00 (|T^5| = 3.30278629e+00) ==> Suspected discontinuity encountered at r=1.61500226e+00 (|T^5| = 2.89634751e+00) ==> Suspected discontinuity encountered at r=1.62500226e+00 (|T^5| = 2.57737813e+00) ==> Suspected discontinuity encountered at r=1.63500226e+00 (|T^5| = 2.27653544e+00) ==> Suspected discontinuity encountered at r=1.64500226e+00 (|T^5| = 2.01456444e+00) ==> Suspected discontinuity encountered at r=1.65500226e+00 (|T^5| = 1.78386241e+00) ==> Suspected discontinuity encountered at r=1.66500226e+00 (|T^5| = 1.58578359e+00) ==> Suspected discontinuity encountered at r=1.67500226e+00 (|T^5| = 1.40363068e+00) ==> Suspected discontinuity encountered at r=1.68500226e+00 (|T^5| = 1.24760156e+00) ==> Suspected discontinuity encountered at r=1.69500226e+00 (|T^5| = 1.10330771e+00) ==> Suspected discontinuity encountered at r=1.70500226e+00 (|T^5| = 1.00269280e+00) ==> Suspected discontinuity encountered at r=1.11950023e+01 (|T^5| = 1.27766491e+00) ----------------------------------------------------------------------------------------------------- DIMER At--Eu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.48000276e+00 -7.71014890e-01 33 66 none Cutoff separation: 1.24013000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.64471142e-04 ** NO ** 2nd-Deriv -2.05643301e-04 ** NO ** 3rd-Deriv 1.32558447e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.74000,12.40130] at 1067 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtEu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtEu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtEu.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtEu.dat") ==> Suspected discontinuity encountered at r=1.76000138e+00 (|T^5| = 1.43044107e+00) ==> Suspected discontinuity encountered at r=1.77000138e+00 (|T^5| = 1.30764593e+00) ==> Suspected discontinuity encountered at r=1.78000138e+00 (|T^5| = 1.13039192e+00) ==> Suspected discontinuity encountered at r=1.79000138e+00 (|T^5| = 1.03944531e+00) ==> Suspected discontinuity encountered at r=1.23700014e+01 (|T^5| = 3.24805941e+00) ----------------------------------------------------------------------------------------------------- DIMER At--F ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.06999961e+00 -1.49015661e+00 31 62 none Cutoff separation: 7.37665000e+00 -1.06933321e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.06933321e-12 yes 1st-Deriv 1.18422058e-03 ** NO ** 2nd-Deriv -1.12328401e-03 ** NO ** 3rd-Deriv 1.21737579e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.03500,7.37665] at 635 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtF.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtF.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtF.dat") ==> Suspected discontinuity encountered at r=1.05499981e+00 (|T^5| = 8.20743738e+00) ==> Suspected discontinuity encountered at r=1.06499981e+00 (|T^5| = 6.86512991e+00) ==> Suspected discontinuity encountered at r=1.07499981e+00 (|T^5| = 5.75187429e+00) ==> Suspected discontinuity encountered at r=1.08499981e+00 (|T^5| = 4.82700807e+00) ==> Suspected discontinuity encountered at r=1.09499981e+00 (|T^5| = 4.05735940e+00) ==> Suspected discontinuity encountered at r=1.10499981e+00 (|T^5| = 3.41575727e+00) ==> Suspected discontinuity encountered at r=1.11499981e+00 (|T^5| = 2.88008482e+00) ==> Suspected discontinuity encountered at r=1.12499981e+00 (|T^5| = 2.43208130e+00) ==> Suspected discontinuity encountered at r=1.13499981e+00 (|T^5| = 2.05682712e+00) ==> Suspected discontinuity encountered at r=1.14499981e+00 (|T^5| = 1.74201705e+00) ==> Suspected discontinuity encountered at r=1.15499981e+00 (|T^5| = 1.47751750e+00) ==> Suspected discontinuity encountered at r=1.16499981e+00 (|T^5| = 1.25493462e+00) ==> Suspected discontinuity encountered at r=1.17499981e+00 (|T^5| = 1.06737756e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtF.dat") ==> Suspected discontinuity encountered at r=1.05499981e+00 (|T^5| = 1.47272356e+02) ==> Suspected discontinuity encountered at r=1.06499981e+00 (|T^5| = 1.22022943e+02) ==> Suspected discontinuity encountered at r=1.07499981e+00 (|T^5| = 1.01319605e+02) ==> Suspected discontinuity encountered at r=1.08499981e+00 (|T^5| = 8.42099723e+01) ==> Suspected discontinuity encountered at r=1.09499981e+00 (|T^5| = 7.01697520e+01) ==> Suspected discontinuity encountered at r=1.10499981e+00 (|T^5| = 5.85270952e+01) ==> Suspected discontinuity encountered at r=1.11499981e+00 (|T^5| = 4.89119555e+01) ==> Suspected discontinuity encountered at r=1.12499981e+00 (|T^5| = 4.09414377e+01) ==> Suspected discontinuity encountered at r=1.13499981e+00 (|T^5| = 3.43134444e+01) ==> Suspected discontinuity encountered at r=1.14499981e+00 (|T^5| = 2.88181851e+01) ==> Suspected discontinuity encountered at r=1.15499981e+00 (|T^5| = 2.42266623e+01) ==> Suspected discontinuity encountered at r=1.16499981e+00 (|T^5| = 2.04022563e+01) ==> Suspected discontinuity encountered at r=1.17499981e+00 (|T^5| = 1.72069014e+01) ==> Suspected discontinuity encountered at r=1.18499981e+00 (|T^5| = 1.45318399e+01) ==> Suspected discontinuity encountered at r=1.19499981e+00 (|T^5| = 1.22914352e+01) ==> Suspected discontinuity encountered at r=1.20499981e+00 (|T^5| = 1.04080026e+01) ==> Suspected discontinuity encountered at r=1.21499981e+00 (|T^5| = 8.82801933e+00) ==> Suspected discontinuity encountered at r=1.22499981e+00 (|T^5| = 7.49597780e+00) ==> Suspected discontinuity encountered at r=1.23499981e+00 (|T^5| = 6.37714476e+00) ==> Suspected discontinuity encountered at r=1.24499981e+00 (|T^5| = 5.42455490e+00) ==> Suspected discontinuity encountered at r=1.25499981e+00 (|T^5| = 4.62960515e+00) ==> Suspected discontinuity encountered at r=1.26499981e+00 (|T^5| = 3.95032820e+00) ==> Suspected discontinuity encountered at r=1.27499981e+00 (|T^5| = 3.37376076e+00) ==> Suspected discontinuity encountered at r=1.28499981e+00 (|T^5| = 2.89125899e+00) ==> Suspected discontinuity encountered at r=1.29499981e+00 (|T^5| = 2.47425315e+00) ==> Suspected discontinuity encountered at r=1.30499981e+00 (|T^5| = 2.12260591e+00) ==> Suspected discontinuity encountered at r=1.31499981e+00 (|T^5| = 1.82293995e+00) ==> Suspected discontinuity encountered at r=1.32499981e+00 (|T^5| = 1.56870090e+00) ==> Suspected discontinuity encountered at r=1.33499981e+00 (|T^5| = 1.34777259e+00) ==> Suspected discontinuity encountered at r=1.34499981e+00 (|T^5| = 1.16307846e+00) ==> Suspected discontinuity encountered at r=1.35499981e+00 (|T^5| = 1.00239536e+00) ==> Suspected discontinuity encountered at r=7.34499981e+00 (|T^5| = 2.44372056e+01) ----------------------------------------------------------------------------------------------------- DIMER At--Fe ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.82000069e+00 -1.27974318e+00 34 68 none Cutoff separation: 1.00493450e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 7.46529776e-04 ** NO ** 2nd-Deriv -5.19790126e-04 ** NO ** 3rd-Deriv 4.13439144e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.41000,10.04935] at 864 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtFe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtFe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtFe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtFe.dat") ==> Suspected discontinuity encountered at r=1.43000035e+00 (|T^5| = 1.20311284e+01) ==> Suspected discontinuity encountered at r=1.44000035e+00 (|T^5| = 1.04824159e+01) ==> Suspected discontinuity encountered at r=1.45000035e+00 (|T^5| = 9.14106059e+00) ==> Suspected discontinuity encountered at r=1.46000035e+00 (|T^5| = 7.95535628e+00) ==> Suspected discontinuity encountered at r=1.47000035e+00 (|T^5| = 6.95183725e+00) ==> Suspected discontinuity encountered at r=1.48000035e+00 (|T^5| = 6.07537631e+00) ==> Suspected discontinuity encountered at r=1.49000035e+00 (|T^5| = 5.29820632e+00) ==> Suspected discontinuity encountered at r=1.50000035e+00 (|T^5| = 4.65207849e+00) ==> Suspected discontinuity encountered at r=1.51000035e+00 (|T^5| = 4.06420268e+00) ==> Suspected discontinuity encountered at r=1.52000035e+00 (|T^5| = 3.56911722e+00) ==> Suspected discontinuity encountered at r=1.53000035e+00 (|T^5| = 3.12383915e+00) ==> Suspected discontinuity encountered at r=1.54000035e+00 (|T^5| = 2.75506932e+00) ==> Suspected discontinuity encountered at r=1.55000035e+00 (|T^5| = 2.40764931e+00) ==> Suspected discontinuity encountered at r=1.56000035e+00 (|T^5| = 2.12744174e+00) ==> Suspected discontinuity encountered at r=1.57000035e+00 (|T^5| = 1.87273576e+00) ==> Suspected discontinuity encountered at r=1.58000035e+00 (|T^5| = 1.63964444e+00) ==> Suspected discontinuity encountered at r=1.59000035e+00 (|T^5| = 1.45979236e+00) ==> Suspected discontinuity encountered at r=1.60000035e+00 (|T^5| = 1.27977027e+00) ==> Suspected discontinuity encountered at r=1.61000035e+00 (|T^5| = 1.12911937e+00) ==> Suspected discontinuity encountered at r=1.62000035e+00 (|T^5| = 1.00435227e+00) ----------------------------------------------------------------------------------------------------- DIMER At--Fl ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.93000197e+00 -1.03391482e+00 34 68 none Cutoff separation: 1.04413500e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 5.80481978e-04 ** NO ** 2nd-Deriv -3.89050199e-04 ** NO ** 3rd-Deriv 2.97681762e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.46500,10.44135] at 898 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtFl.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtFl.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtFl.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtFl.dat") ==> Suspected discontinuity encountered at r=1.48500099e+00 (|T^5| = 7.27541175e+00) ==> Suspected discontinuity encountered at r=1.49500099e+00 (|T^5| = 6.34614583e+00) ==> Suspected discontinuity encountered at r=1.50500099e+00 (|T^5| = 5.55522989e+00) ==> Suspected discontinuity encountered at r=1.51500099e+00 (|T^5| = 4.87333553e+00) ==> Suspected discontinuity encountered at r=1.52500099e+00 (|T^5| = 4.27209888e+00) ==> Suspected discontinuity encountered at r=1.53500099e+00 (|T^5| = 3.75064447e+00) ==> Suspected discontinuity encountered at r=1.54500099e+00 (|T^5| = 3.28857774e+00) ==> Suspected discontinuity encountered at r=1.55500099e+00 (|T^5| = 2.90378138e+00) ==> Suspected discontinuity encountered at r=1.56500099e+00 (|T^5| = 2.54494458e+00) ==> Suspected discontinuity encountered at r=1.57500099e+00 (|T^5| = 2.24408339e+00) ==> Suspected discontinuity encountered at r=1.58500099e+00 (|T^5| = 1.97984337e+00) ==> Suspected discontinuity encountered at r=1.59500099e+00 (|T^5| = 1.74464494e+00) ==> Suspected discontinuity encountered at r=1.60500099e+00 (|T^5| = 1.53923517e+00) ==> Suspected discontinuity encountered at r=1.61500099e+00 (|T^5| = 1.36409055e+00) ==> Suspected discontinuity encountered at r=1.62500099e+00 (|T^5| = 1.19899576e+00) ==> Suspected discontinuity encountered at r=1.63500099e+00 (|T^5| = 1.06837456e+00) ----------------------------------------------------------------------------------------------------- DIMER At--Fm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.17000120e+00 -9.58836725e-01 33 66 none Cutoff separation: 1.12966000e+01 -1.84598213e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.84598213e-13 yes 1st-Deriv 4.97577017e-04 ** NO ** 2nd-Deriv -3.08197215e-04 ** NO ** 3rd-Deriv 2.18109806e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.58500,11.29660] at 972 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtFm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtFm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtFm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtFm.dat") ==> Suspected discontinuity encountered at r=1.60500060e+00 (|T^5| = 3.67107039e+00) ==> Suspected discontinuity encountered at r=1.61500060e+00 (|T^5| = 3.26050760e+00) ==> Suspected discontinuity encountered at r=1.62500060e+00 (|T^5| = 2.86107249e+00) ==> Suspected discontinuity encountered at r=1.63500060e+00 (|T^5| = 2.54212161e+00) ==> Suspected discontinuity encountered at r=1.64500060e+00 (|T^5| = 2.25388227e+00) ==> Suspected discontinuity encountered at r=1.65500060e+00 (|T^5| = 1.98811106e+00) ==> Suspected discontinuity encountered at r=1.66500060e+00 (|T^5| = 1.77283304e+00) ==> Suspected discontinuity encountered at r=1.67500060e+00 (|T^5| = 1.56452513e+00) ==> Suspected discontinuity encountered at r=1.68500060e+00 (|T^5| = 1.39306044e+00) ==> Suspected discontinuity encountered at r=1.69500060e+00 (|T^5| = 1.23398167e+00) ==> Suspected discontinuity encountered at r=1.70500060e+00 (|T^5| = 1.11835870e+00) ==> Suspected discontinuity encountered at r=1.12650006e+01 (|T^5| = 6.04589214e+00) ----------------------------------------------------------------------------------------------------- DIMER At--Fr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.10000029e+00 -7.20066714e-01 34 68 none Cutoff separation: 1.46107500e+01 -1.02461095e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.02461095e-12 yes 1st-Deriv 2.88909515e-04 ** NO ** 2nd-Deriv -1.38358385e-04 ** NO ** 3rd-Deriv 7.57054613e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [2.05000,14.61075] at 1257 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtFr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtFr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtFr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtFr.dat") ==> Suspected discontinuity encountered at r=1.45800001e+01 (|T^5| = 1.25028678e+00) ----------------------------------------------------------------------------------------------------- DIMER At--Ga ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.72000055e+00 -1.21305805e+00 32 65 none Cutoff separation: 9.69298500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 7.33644967e-04 ** NO ** 2nd-Deriv -5.29618195e-04 ** NO ** 3rd-Deriv 4.36656230e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.36000,9.69299] at 834 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtGa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtGa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtGa.dat") ==> Suspected discontinuity encountered at r=1.38000028e+00 (|T^5| = 1.09659110e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtGa.dat") ==> Suspected discontinuity encountered at r=1.38000028e+00 (|T^5| = 1.50426546e+01) ==> Suspected discontinuity encountered at r=1.39000028e+00 (|T^5| = 1.30374554e+01) ==> Suspected discontinuity encountered at r=1.40000028e+00 (|T^5| = 1.13036316e+01) ==> Suspected discontinuity encountered at r=1.41000028e+00 (|T^5| = 9.79603435e+00) ==> Suspected discontinuity encountered at r=1.42000028e+00 (|T^5| = 8.52703556e+00) ==> Suspected discontinuity encountered at r=1.43000028e+00 (|T^5| = 7.39057195e+00) ==> Suspected discontinuity encountered at r=1.44000028e+00 (|T^5| = 6.45017257e+00) ==> Suspected discontinuity encountered at r=1.45000028e+00 (|T^5| = 5.61526982e+00) ==> Suspected discontinuity encountered at r=1.46000028e+00 (|T^5| = 4.88228786e+00) ==> Suspected discontinuity encountered at r=1.47000028e+00 (|T^5| = 4.27890478e+00) ==> Suspected discontinuity encountered at r=1.48000028e+00 (|T^5| = 3.73169782e+00) ==> Suspected discontinuity encountered at r=1.49000028e+00 (|T^5| = 3.25219481e+00) ==> Suspected discontinuity encountered at r=1.50000028e+00 (|T^5| = 2.86345716e+00) ==> Suspected discontinuity encountered at r=1.51000028e+00 (|T^5| = 2.49412296e+00) ==> Suspected discontinuity encountered at r=1.52000028e+00 (|T^5| = 2.19351273e+00) ==> Suspected discontinuity encountered at r=1.53000028e+00 (|T^5| = 1.92221644e+00) ==> Suspected discontinuity encountered at r=1.54000028e+00 (|T^5| = 1.68869028e+00) ==> Suspected discontinuity encountered at r=1.55000028e+00 (|T^5| = 1.48264965e+00) ==> Suspected discontinuity encountered at r=1.56000028e+00 (|T^5| = 1.30785487e+00) ==> Suspected discontinuity encountered at r=1.57000028e+00 (|T^5| = 1.14461160e+00) ==> Suspected discontinuity encountered at r=1.58000028e+00 (|T^5| = 1.01706953e+00) ==> Suspected discontinuity encountered at r=9.66000028e+00 (|T^5| = 8.90527077e+00) ----------------------------------------------------------------------------------------------------- DIMER At--Gd ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.46000049e+00 -1.70386077e+00 33 66 none Cutoff separation: 1.23300500e+01 -4.14279613e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -4.14279613e-12 yes 1st-Deriv 8.10084933e-04 ** NO ** 2nd-Deriv -4.59707793e-04 ** NO ** 3rd-Deriv 2.98065199e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.73000,12.33005] at 1061 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtGd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtGd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtGd.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtGd.dat") ==> Suspected discontinuity encountered at r=1.75000025e+00 (|T^5| = 3.27870378e+00) ==> Suspected discontinuity encountered at r=1.76000025e+00 (|T^5| = 3.01517532e+00) ==> Suspected discontinuity encountered at r=1.77000025e+00 (|T^5| = 2.62097453e+00) ==> Suspected discontinuity encountered at r=1.78000025e+00 (|T^5| = 2.38000940e+00) ==> Suspected discontinuity encountered at r=1.79000025e+00 (|T^5| = 2.12395115e+00) ==> Suspected discontinuity encountered at r=1.80000025e+00 (|T^5| = 1.88266809e+00) ==> Suspected discontinuity encountered at r=1.81000025e+00 (|T^5| = 1.71611501e+00) ==> Suspected discontinuity encountered at r=1.82000025e+00 (|T^5| = 1.50743464e+00) ==> Suspected discontinuity encountered at r=1.83000025e+00 (|T^5| = 1.36241603e+00) ==> Suspected discontinuity encountered at r=1.84000025e+00 (|T^5| = 1.23619825e+00) ==> Suspected discontinuity encountered at r=1.85000025e+00 (|T^5| = 1.08567063e+00) ----------------------------------------------------------------------------------------------------- DIMER At--Ge ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.70000389e+00 -1.93281069e+00 32 64 none Cutoff separation: 9.62171500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.17760974e-03 ** NO ** 2nd-Deriv -8.56438686e-04 ** NO ** 3rd-Deriv 7.11258753e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.35000,9.62172] at 828 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtGe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtGe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtGe.dat") ==> Suspected discontinuity encountered at r=1.37000194e+00 (|T^5| = 1.83530513e+00) ==> Suspected discontinuity encountered at r=1.38000194e+00 (|T^5| = 1.59906964e+00) ==> Suspected discontinuity encountered at r=1.39000194e+00 (|T^5| = 1.39465828e+00) ==> Suspected discontinuity encountered at r=1.40000194e+00 (|T^5| = 1.21750584e+00) ==> Suspected discontinuity encountered at r=1.41000194e+00 (|T^5| = 1.06395388e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtGe.dat") ==> Suspected discontinuity encountered at r=1.37000194e+00 (|T^5| = 2.53876457e+01) ==> Suspected discontinuity encountered at r=1.38000194e+00 (|T^5| = 2.19231670e+01) ==> Suspected discontinuity encountered at r=1.39000194e+00 (|T^5| = 1.90510709e+01) ==> Suspected discontinuity encountered at r=1.40000194e+00 (|T^5| = 1.64446327e+01) ==> Suspected discontinuity encountered at r=1.41000194e+00 (|T^5| = 1.43110362e+01) ==> Suspected discontinuity encountered at r=1.42000194e+00 (|T^5| = 1.24213718e+01) ==> Suspected discontinuity encountered at r=1.43000194e+00 (|T^5| = 1.07766481e+01) ==> Suspected discontinuity encountered at r=1.44000194e+00 (|T^5| = 9.42284908e+00) ==> Suspected discontinuity encountered at r=1.45000194e+00 (|T^5| = 8.15627658e+00) ==> Suspected discontinuity encountered at r=1.46000194e+00 (|T^5| = 7.15478834e+00) ==> Suspected discontinuity encountered at r=1.47000194e+00 (|T^5| = 6.21728132e+00) ==> Suspected discontinuity encountered at r=1.48000194e+00 (|T^5| = 5.44416826e+00) ==> Suspected discontinuity encountered at r=1.49000194e+00 (|T^5| = 4.75263810e+00) ==> Suspected discontinuity encountered at r=1.50000194e+00 (|T^5| = 4.16431010e+00) ==> Suspected discontinuity encountered at r=1.51000194e+00 (|T^5| = 3.64452103e+00) ==> Suspected discontinuity encountered at r=1.52000194e+00 (|T^5| = 3.19193746e+00) ==> Suspected discontinuity encountered at r=1.53000194e+00 (|T^5| = 2.81413087e+00) ==> Suspected discontinuity encountered at r=1.54000194e+00 (|T^5| = 2.44629201e+00) ==> Suspected discontinuity encountered at r=1.55000194e+00 (|T^5| = 2.17605679e+00) ==> Suspected discontinuity encountered at r=1.56000194e+00 (|T^5| = 1.90063301e+00) ==> Suspected discontinuity encountered at r=1.57000194e+00 (|T^5| = 1.67088507e+00) ==> Suspected discontinuity encountered at r=1.58000194e+00 (|T^5| = 1.48128153e+00) ==> Suspected discontinuity encountered at r=1.59000194e+00 (|T^5| = 1.29831273e+00) ==> Suspected discontinuity encountered at r=1.60000194e+00 (|T^5| = 1.15017428e+00) ==> Suspected discontinuity encountered at r=1.61000194e+00 (|T^5| = 1.01289232e+00) ==> Suspected discontinuity encountered at r=9.59000194e+00 (|T^5| = 1.83590343e+01) ----------------------------------------------------------------------------------------------------- DIMER At--H ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.81000204e+00 -2.48832250e+00 30 60 none Cutoff separation: 6.45011500e+00 -1.07621941e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.07621941e-11 yes 1st-Deriv 2.26152925e-03 ** NO ** 2nd-Deriv -2.45330137e-03 ** NO ** 3rd-Deriv 3.04072883e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [0.90500,6.45011] at 555 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtH.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtH.dat") ==> Suspected discontinuity encountered at r=9.25001020e-01 (|T^5| = 1.70040939e+00) ==> Suspected discontinuity encountered at r=9.35001020e-01 (|T^5| = 1.40226279e+00) ==> Suspected discontinuity encountered at r=9.45001020e-01 (|T^5| = 1.15875154e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtH.dat") ==> Suspected discontinuity encountered at r=9.25001020e-01 (|T^5| = 3.29553407e+01) ==> Suspected discontinuity encountered at r=9.35001020e-01 (|T^5| = 2.68882253e+01) ==> Suspected discontinuity encountered at r=9.45001020e-01 (|T^5| = 2.19853290e+01) ==> Suspected discontinuity encountered at r=9.55001020e-01 (|T^5| = 1.80143896e+01) ==> Suspected discontinuity encountered at r=9.65001020e-01 (|T^5| = 1.47911880e+01) ==> Suspected discontinuity encountered at r=9.75001020e-01 (|T^5| = 1.21692133e+01) ==> Suspected discontinuity encountered at r=9.85001020e-01 (|T^5| = 1.00319157e+01) ==> Suspected discontinuity encountered at r=9.95001020e-01 (|T^5| = 8.28601878e+00) ==> Suspected discontinuity encountered at r=1.00500102e+00 (|T^5| = 6.85701078e+00) ==> Suspected discontinuity encountered at r=1.01500102e+00 (|T^5| = 5.68500059e+00) ==> Suspected discontinuity encountered at r=1.02500102e+00 (|T^5| = 4.72196537e+00) ==> Suspected discontinuity encountered at r=1.03500102e+00 (|T^5| = 3.92905811e+00) ==> Suspected discontinuity encountered at r=1.04500102e+00 (|T^5| = 3.27507049e+00) ==> Suspected discontinuity encountered at r=1.05500102e+00 (|T^5| = 2.73462153e+00) ==> Suspected discontinuity encountered at r=1.06500102e+00 (|T^5| = 2.28723710e+00) ==> Suspected discontinuity encountered at r=1.07500102e+00 (|T^5| = 1.91619972e+00) ==> Suspected discontinuity encountered at r=1.08500102e+00 (|T^5| = 1.60798292e+00) ==> Suspected discontinuity encountered at r=1.09500102e+00 (|T^5| = 1.35148798e+00) ==> Suspected discontinuity encountered at r=1.10500102e+00 (|T^5| = 1.13768965e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtH.dat") ==> Suspected discontinuity encountered at r=9.25001020e-01 (|T^5| = 6.74170516e+02) ==> Suspected discontinuity encountered at r=9.35001020e-01 (|T^5| = 5.44193061e+02) ==> Suspected discontinuity encountered at r=9.45001020e-01 (|T^5| = 4.40269774e+02) ==> Suspected discontinuity encountered at r=9.55001020e-01 (|T^5| = 3.57002099e+02) ==> Suspected discontinuity encountered at r=9.65001020e-01 (|T^5| = 2.90093523e+02) ==> Suspected discontinuity encountered at r=9.75001020e-01 (|T^5| = 2.36259859e+02) ==> Suspected discontinuity encountered at r=9.85001020e-01 (|T^5| = 1.92772712e+02) ==> Suspected discontinuity encountered at r=9.95001020e-01 (|T^5| = 1.57640042e+02) ==> Suspected discontinuity encountered at r=1.00500102e+00 (|T^5| = 1.29173147e+02) ==> Suspected discontinuity encountered at r=1.01500102e+00 (|T^5| = 1.06038541e+02) ==> Suspected discontinuity encountered at r=1.02500102e+00 (|T^5| = 8.72153969e+01) ==> Suspected discontinuity encountered at r=1.03500102e+00 (|T^5| = 7.18884836e+01) ==> Suspected discontinuity encountered at r=1.04500102e+00 (|T^5| = 5.93380634e+01) ==> Suspected discontinuity encountered at r=1.05500102e+00 (|T^5| = 4.90931057e+01) ==> Suspected discontinuity encountered at r=1.06500102e+00 (|T^5| = 4.06692851e+01) ==> Suspected discontinuity encountered at r=1.07500102e+00 (|T^5| = 3.37573788e+01) ==> Suspected discontinuity encountered at r=1.08500102e+00 (|T^5| = 2.80769563e+01) ==> Suspected discontinuity encountered at r=1.09500102e+00 (|T^5| = 2.33754220e+01) ==> Suspected discontinuity encountered at r=1.10500102e+00 (|T^5| = 1.95026460e+01) ==> Suspected discontinuity encountered at r=1.11500102e+00 (|T^5| = 1.63024021e+01) ==> Suspected discontinuity encountered at r=1.12500102e+00 (|T^5| = 1.36366306e+01) ==> Suspected discontinuity encountered at r=1.13500102e+00 (|T^5| = 1.14344830e+01) ==> Suspected discontinuity encountered at r=1.14500102e+00 (|T^5| = 9.60013897e+00) ==> Suspected discontinuity encountered at r=1.15500102e+00 (|T^5| = 8.06997091e+00) ==> Suspected discontinuity encountered at r=1.16500102e+00 (|T^5| = 6.79605533e+00) ==> Suspected discontinuity encountered at r=1.17500102e+00 (|T^5| = 5.73286817e+00) ==> Suspected discontinuity encountered at r=1.18500102e+00 (|T^5| = 4.83719025e+00) ==> Suspected discontinuity encountered at r=1.19500102e+00 (|T^5| = 4.09507497e+00) ==> Suspected discontinuity encountered at r=1.20500102e+00 (|T^5| = 3.46566179e+00) ==> Suspected discontinuity encountered at r=1.21500102e+00 (|T^5| = 2.93934162e+00) ==> Suspected discontinuity encountered at r=1.22500102e+00 (|T^5| = 2.49544858e+00) ==> Suspected discontinuity encountered at r=1.23500102e+00 (|T^5| = 2.12299998e+00) ==> Suspected discontinuity encountered at r=1.24500102e+00 (|T^5| = 1.80633243e+00) ==> Suspected discontinuity encountered at r=1.25500102e+00 (|T^5| = 1.54028786e+00) ==> Suspected discontinuity encountered at r=1.26500102e+00 (|T^5| = 1.31498559e+00) ==> Suspected discontinuity encountered at r=1.27500102e+00 (|T^5| = 1.12294599e+00) ----------------------------------------------------------------------------------------------------- DIMER At--He ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.78000200e+00 -3.60926240e-02 30 60 none Cutoff separation: 6.34320501e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.33559443e-05 ** NO ** 2nd-Deriv -3.67959766e-05 ** NO ** 3rd-Deriv 4.63412770e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [0.89000,6.34321] at 546 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtHe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtHe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtHe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtHe.dat") ==> Suspected discontinuity encountered at r=9.10000999e-01 (|T^5| = 1.10804744e+01) ==> Suspected discontinuity encountered at r=9.20000999e-01 (|T^5| = 8.91265432e+00) ==> Suspected discontinuity encountered at r=9.30000999e-01 (|T^5| = 7.18663352e+00) ==> Suspected discontinuity encountered at r=9.40000999e-01 (|T^5| = 5.80772127e+00) ==> Suspected discontinuity encountered at r=9.50000999e-01 (|T^5| = 4.70341337e+00) ==> Suspected discontinuity encountered at r=9.60000999e-01 (|T^5| = 3.81866301e+00) ==> Suspected discontinuity encountered at r=9.70000999e-01 (|T^5| = 3.10585693e+00) ==> Suspected discontinuity encountered at r=9.80000999e-01 (|T^5| = 2.53206686e+00) ==> Suspected discontinuity encountered at r=9.90000999e-01 (|T^5| = 2.06846808e+00) ==> Suspected discontinuity encountered at r=1.00000100e+00 (|T^5| = 1.69297999e+00) ==> Suspected discontinuity encountered at r=1.01000100e+00 (|T^5| = 1.38844799e+00) ==> Suspected discontinuity encountered at r=1.02000100e+00 (|T^5| = 1.14125710e+00) ----------------------------------------------------------------------------------------------------- DIMER At--Hf ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.25000467e+00 -2.15573397e+00 33 66 none Cutoff separation: 1.15817000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.09115445e-03 ** NO ** 2nd-Deriv -6.59222407e-04 ** NO ** 3rd-Deriv 4.54973689e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.62500,11.58170] at 996 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtHf.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtHf.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtHf.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtHf.dat") ==> Suspected discontinuity encountered at r=1.64500234e+00 (|T^5| = 6.83066104e+00) ==> Suspected discontinuity encountered at r=1.65500234e+00 (|T^5| = 6.03700886e+00) ==> Suspected discontinuity encountered at r=1.66500234e+00 (|T^5| = 5.35713141e+00) ==> Suspected discontinuity encountered at r=1.67500234e+00 (|T^5| = 4.76762148e+00) ==> Suspected discontinuity encountered at r=1.68500234e+00 (|T^5| = 4.20922093e+00) ==> Suspected discontinuity encountered at r=1.69500234e+00 (|T^5| = 3.74761220e+00) ==> Suspected discontinuity encountered at r=1.70500234e+00 (|T^5| = 3.38059703e+00) ==> Suspected discontinuity encountered at r=1.71500234e+00 (|T^5| = 2.94444787e+00) ==> Suspected discontinuity encountered at r=1.72500234e+00 (|T^5| = 2.62847660e+00) ==> Suspected discontinuity encountered at r=1.73500234e+00 (|T^5| = 2.36744376e+00) ==> Suspected discontinuity encountered at r=1.74500234e+00 (|T^5| = 2.10393481e+00) ==> Suspected discontinuity encountered at r=1.75500234e+00 (|T^5| = 1.88215697e+00) ==> Suspected discontinuity encountered at r=1.76500234e+00 (|T^5| = 1.65868677e+00) ==> Suspected discontinuity encountered at r=1.77500234e+00 (|T^5| = 1.51294803e+00) ==> Suspected discontinuity encountered at r=1.78500234e+00 (|T^5| = 1.32307502e+00) ==> Suspected discontinuity encountered at r=1.79500234e+00 (|T^5| = 1.20416624e+00) ==> Suspected discontinuity encountered at r=1.80500234e+00 (|T^5| = 1.06485306e+00) ----------------------------------------------------------------------------------------------------- DIMER At--Hg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.82000069e+00 -2.50590634e-01 34 68 none Cutoff separation: 1.00493450e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.46180400e-04 ** NO ** 2nd-Deriv -1.01781779e-04 ** NO ** 3rd-Deriv 8.09568505e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.41000,10.04935] at 864 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtHg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtHg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtHg.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtHg.dat") ==> Suspected discontinuity encountered at r=1.43000035e+00 (|T^5| = 2.35611299e+00) ==> Suspected discontinuity encountered at r=1.44000035e+00 (|T^5| = 2.05244039e+00) ==> Suspected discontinuity encountered at r=1.45000035e+00 (|T^5| = 1.79019646e+00) ==> Suspected discontinuity encountered at r=1.46000035e+00 (|T^5| = 1.55736824e+00) ==> Suspected discontinuity encountered at r=1.47000035e+00 (|T^5| = 1.36168623e+00) ==> Suspected discontinuity encountered at r=1.48000035e+00 (|T^5| = 1.18924430e+00) ==> Suspected discontinuity encountered at r=1.49000035e+00 (|T^5| = 1.03792120e+00) ----------------------------------------------------------------------------------------------------- DIMER At--Ho ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.42000155e+00 -9.76813850e-01 33 66 none Cutoff separation: 1.21875000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 4.69851346e-04 ** NO ** 2nd-Deriv -2.69754970e-04 ** NO ** 3rd-Deriv 1.76895340e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.71000,12.18750] at 1048 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtHo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtHo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtHo.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtHo.dat") ==> Suspected discontinuity encountered at r=1.73000078e+00 (|T^5| = 2.10586723e+00) ==> Suspected discontinuity encountered at r=1.74000078e+00 (|T^5| = 1.85072413e+00) ==> Suspected discontinuity encountered at r=1.75000078e+00 (|T^5| = 1.67357287e+00) ==> Suspected discontinuity encountered at r=1.76000078e+00 (|T^5| = 1.46930137e+00) ==> Suspected discontinuity encountered at r=1.77000078e+00 (|T^5| = 1.32669059e+00) ==> Suspected discontinuity encountered at r=1.78000078e+00 (|T^5| = 1.18228647e+00) ==> Suspected discontinuity encountered at r=1.79000078e+00 (|T^5| = 1.05328712e+00) ----------------------------------------------------------------------------------------------------- DIMER At--Hs ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.84000297e+00 -2.30316437e+00 34 68 none Cutoff separation: 1.01206150e+01 -1.12035251e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.12035251e-12 yes 1st-Deriv 1.33408260e-03 ** NO ** 2nd-Deriv -9.22341956e-04 ** NO ** 3rd-Deriv 7.28583446e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.42000,10.12061] at 871 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtHs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtHs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtHs.dat") ==> Suspected discontinuity encountered at r=1.44000148e+00 (|T^5| = 1.56093362e+00) ==> Suspected discontinuity encountered at r=1.45000148e+00 (|T^5| = 1.36915060e+00) ==> Suspected discontinuity encountered at r=1.46000148e+00 (|T^5| = 1.20191938e+00) ==> Suspected discontinuity encountered at r=1.47000148e+00 (|T^5| = 1.05616649e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtHs.dat") ==> Suspected discontinuity encountered at r=1.44000148e+00 (|T^5| = 2.05736955e+01) ==> Suspected discontinuity encountered at r=1.45000148e+00 (|T^5| = 1.78709316e+01) ==> Suspected discontinuity encountered at r=1.46000148e+00 (|T^5| = 1.56226883e+01) ==> Suspected discontinuity encountered at r=1.47000148e+00 (|T^5| = 1.35889494e+01) ==> Suspected discontinuity encountered at r=1.48000148e+00 (|T^5| = 1.19130215e+01) ==> Suspected discontinuity encountered at r=1.49000148e+00 (|T^5| = 1.03785846e+01) ==> Suspected discontinuity encountered at r=1.50000148e+00 (|T^5| = 9.12029017e+00) ==> Suspected discontinuity encountered at r=1.51000148e+00 (|T^5| = 7.94917835e+00) ==> Suspected discontinuity encountered at r=1.52000148e+00 (|T^5| = 6.99652604e+00) ==> Suspected discontinuity encountered at r=1.53000148e+00 (|T^5| = 6.13316574e+00) ==> Suspected discontinuity encountered at r=1.54000148e+00 (|T^5| = 5.37146947e+00) ==> Suspected discontinuity encountered at r=1.55000148e+00 (|T^5| = 4.74380489e+00) ==> Suspected discontinuity encountered at r=1.56000148e+00 (|T^5| = 4.14913937e+00) ==> Suspected discontinuity encountered at r=1.57000148e+00 (|T^5| = 3.67171802e+00) ==> Suspected discontinuity encountered at r=1.58000148e+00 (|T^5| = 3.22677070e+00) ==> Suspected discontinuity encountered at r=1.59000148e+00 (|T^5| = 2.83632261e+00) ==> Suspected discontinuity encountered at r=1.60000148e+00 (|T^5| = 2.52243018e+00) ==> Suspected discontinuity encountered at r=1.61000148e+00 (|T^5| = 2.21533671e+00) ==> Suspected discontinuity encountered at r=1.62000148e+00 (|T^5| = 1.95439498e+00) ==> Suspected discontinuity encountered at r=1.63000148e+00 (|T^5| = 1.73748631e+00) ==> Suspected discontinuity encountered at r=1.64000148e+00 (|T^5| = 1.53443346e+00) ==> Suspected discontinuity encountered at r=1.65000148e+00 (|T^5| = 1.35618137e+00) ==> Suspected discontinuity encountered at r=1.66000148e+00 (|T^5| = 1.20892474e+00) ==> Suspected discontinuity encountered at r=1.67000148e+00 (|T^5| = 1.06303623e+00) ==> Suspected discontinuity encountered at r=1.00900015e+01 (|T^5| = 7.00375537e+00) ----------------------------------------------------------------------------------------------------- DIMER At--I ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.89000304e+00 -1.45895828e+00 34 68 none Cutoff separation: 1.02987950e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 8.30463987e-04 ** NO ** 2nd-Deriv -5.64236282e-04 ** NO ** 3rd-Deriv 4.37698168e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.44500,10.29880] at 886 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtI.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtI.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtI.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtI.dat") ==> Suspected discontinuity encountered at r=1.46500152e+00 (|T^5| = 1.13842801e+01) ==> Suspected discontinuity encountered at r=1.47500152e+00 (|T^5| = 9.94497771e+00) ==> Suspected discontinuity encountered at r=1.48500152e+00 (|T^5| = 8.67076781e+00) ==> Suspected discontinuity encountered at r=1.49500152e+00 (|T^5| = 7.60644094e+00) ==> Suspected discontinuity encountered at r=1.50500152e+00 (|T^5| = 6.64742798e+00) ==> Suspected discontinuity encountered at r=1.51500152e+00 (|T^5| = 5.83135623e+00) ==> Suspected discontinuity encountered at r=1.52500152e+00 (|T^5| = 5.10664196e+00) ==> Suspected discontinuity encountered at r=1.53500152e+00 (|T^5| = 4.48223865e+00) ==> Suspected discontinuity encountered at r=1.54500152e+00 (|T^5| = 3.95510939e+00) ==> Suspected discontinuity encountered at r=1.55500152e+00 (|T^5| = 3.45323191e+00) ==> Suspected discontinuity encountered at r=1.56500152e+00 (|T^5| = 3.05163418e+00) ==> Suspected discontinuity encountered at r=1.57500152e+00 (|T^5| = 2.68783375e+00) ==> Suspected discontinuity encountered at r=1.58500152e+00 (|T^5| = 2.36803748e+00) ==> Suspected discontinuity encountered at r=1.59500152e+00 (|T^5| = 2.08176416e+00) ==> Suspected discontinuity encountered at r=1.60500152e+00 (|T^5| = 1.85237011e+00) ==> Suspected discontinuity encountered at r=1.61500152e+00 (|T^5| = 1.61908218e+00) ==> Suspected discontinuity encountered at r=1.62500152e+00 (|T^5| = 1.44451118e+00) ==> Suspected discontinuity encountered at r=1.63500152e+00 (|T^5| = 1.27366578e+00) ==> Suspected discontinuity encountered at r=1.64500152e+00 (|T^5| = 1.12606625e+00) ==> Suspected discontinuity encountered at r=1.65500152e+00 (|T^5| = 1.00142001e+00) ----------------------------------------------------------------------------------------------------- DIMER At--In ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.92000084e+00 -1.05916700e+00 34 68 none Cutoff separation: 1.04057000e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 5.96700314e-04 ** NO ** 2nd-Deriv -4.01294203e-04 ** NO ** 3rd-Deriv 3.08096265e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.46000,10.40570] at 895 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtIn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtIn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtIn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtIn.dat") ==> Suspected discontinuity encountered at r=1.48000042e+00 (|T^5| = 7.61616002e+00) ==> Suspected discontinuity encountered at r=1.49000042e+00 (|T^5| = 6.69062259e+00) ==> Suspected discontinuity encountered at r=1.50000042e+00 (|T^5| = 5.82328861e+00) ==> Suspected discontinuity encountered at r=1.51000042e+00 (|T^5| = 5.13520245e+00) ==> Suspected discontinuity encountered at r=1.52000042e+00 (|T^5| = 4.46707948e+00) ==> Suspected discontinuity encountered at r=1.53000042e+00 (|T^5| = 3.94737715e+00) ==> Suspected discontinuity encountered at r=1.54000042e+00 (|T^5| = 3.44493762e+00) ==> Suspected discontinuity encountered at r=1.55000042e+00 (|T^5| = 3.04545278e+00) ==> Suspected discontinuity encountered at r=1.56000042e+00 (|T^5| = 2.66673026e+00) ==> Suspected discontinuity encountered at r=1.57000042e+00 (|T^5| = 2.35283205e+00) ==> Suspected discontinuity encountered at r=1.58000042e+00 (|T^5| = 2.06945109e+00) ==> Suspected discontinuity encountered at r=1.59000042e+00 (|T^5| = 1.82995517e+00) ==> Suspected discontinuity encountered at r=1.60000042e+00 (|T^5| = 1.60921970e+00) ==> Suspected discontinuity encountered at r=1.61000042e+00 (|T^5| = 1.42652152e+00) ==> Suspected discontinuity encountered at r=1.62000042e+00 (|T^5| = 1.25485617e+00) ==> Suspected discontinuity encountered at r=1.63000042e+00 (|T^5| = 1.11361557e+00) ----------------------------------------------------------------------------------------------------- DIMER At--Ir ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.90999970e+00 -2.26276361e+00 34 68 none Cutoff separation: 1.03700500e+01 -4.63555843e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -4.63555843e-12 yes 1st-Deriv 1.27915818e-03 ** NO ** 2nd-Deriv -8.63096888e-04 ** NO ** 3rd-Deriv 6.65384889e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.45500,10.37005] at 892 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtIr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtIr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtIr.dat") ==> Suspected discontinuity encountered at r=1.47499985e+00 (|T^5| = 1.30325346e+00) ==> Suspected discontinuity encountered at r=1.48499985e+00 (|T^5| = 1.14670638e+00) ==> Suspected discontinuity encountered at r=1.49499985e+00 (|T^5| = 1.00973011e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtIr.dat") ==> Suspected discontinuity encountered at r=1.47499985e+00 (|T^5| = 1.67566331e+01) ==> Suspected discontinuity encountered at r=1.48499985e+00 (|T^5| = 1.46033509e+01) ==> Suspected discontinuity encountered at r=1.49499985e+00 (|T^5| = 1.28369398e+01) ==> Suspected discontinuity encountered at r=1.50499985e+00 (|T^5| = 1.11727387e+01) ==> Suspected discontinuity encountered at r=1.51499985e+00 (|T^5| = 9.83573408e+00) ==> Suspected discontinuity encountered at r=1.52499985e+00 (|T^5| = 8.60629161e+00) ==> Suspected discontinuity encountered at r=1.53499985e+00 (|T^5| = 7.55909687e+00) ==> Suspected discontinuity encountered at r=1.54499985e+00 (|T^5| = 6.64382669e+00) ==> Suspected discontinuity encountered at r=1.55499985e+00 (|T^5| = 5.83007716e+00) ==> Suspected discontinuity encountered at r=1.56499985e+00 (|T^5| = 5.14102418e+00) ==> Suspected discontinuity encountered at r=1.57499985e+00 (|T^5| = 4.53362579e+00) ==> Suspected discontinuity encountered at r=1.58499985e+00 (|T^5| = 3.97440183e+00) ==> Suspected discontinuity encountered at r=1.59499985e+00 (|T^5| = 3.52824483e+00) ==> Suspected discontinuity encountered at r=1.60499985e+00 (|T^5| = 3.09750373e+00) ==> Suspected discontinuity encountered at r=1.61499985e+00 (|T^5| = 2.74875608e+00) ==> Suspected discontinuity encountered at r=1.62499985e+00 (|T^5| = 2.42328495e+00) ==> Suspected discontinuity encountered at r=1.63499985e+00 (|T^5| = 2.14583906e+00) ==> Suspected discontinuity encountered at r=1.64499985e+00 (|T^5| = 1.89975813e+00) ==> Suspected discontinuity encountered at r=1.65499985e+00 (|T^5| = 1.68798540e+00) ==> Suspected discontinuity encountered at r=1.66499985e+00 (|T^5| = 1.48612025e+00) ==> Suspected discontinuity encountered at r=1.67499985e+00 (|T^5| = 1.33112271e+00) ==> Suspected discontinuity encountered at r=1.68499985e+00 (|T^5| = 1.17281532e+00) ==> Suspected discontinuity encountered at r=1.69499985e+00 (|T^5| = 1.04326408e+00) ----------------------------------------------------------------------------------------------------- DIMER At--K ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.53000283e+00 -8.73494973e-01 33 66 none Cutoff separation: 1.25795000e+01 -1.06450623e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.06450623e-12 yes 1st-Deriv 4.07061880e-04 ** NO ** 2nd-Deriv -2.26419175e-04 ** NO ** 3rd-Deriv 1.43894458e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.76500,12.57950] at 1082 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtK.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtK.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtK.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtK.dat") ==> Suspected discontinuity encountered at r=1.78500142e+00 (|T^5| = 1.49212999e+00) ==> Suspected discontinuity encountered at r=1.79500142e+00 (|T^5| = 1.28209118e+00) ==> Suspected discontinuity encountered at r=1.80500142e+00 (|T^5| = 1.18189025e+00) ==> Suspected discontinuity encountered at r=1.81500142e+00 (|T^5| = 1.04874022e+00) ----------------------------------------------------------------------------------------------------- DIMER At--Kr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.66000495e+00 -1.54788667e-01 32 64 none Cutoff separation: 9.47917000e+00 -3.60715526e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -3.60715526e-13 yes 1st-Deriv 9.57271220e-05 ** NO ** 2nd-Deriv -7.06611722e-05 ** NO ** 3rd-Deriv 5.95943056e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.33000,9.47917] at 815 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtKr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtKr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtKr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtKr.dat") ==> Suspected discontinuity encountered at r=1.35000247e+00 (|T^5| = 2.27967442e+00) ==> Suspected discontinuity encountered at r=1.36000247e+00 (|T^5| = 1.96656262e+00) ==> Suspected discontinuity encountered at r=1.37000247e+00 (|T^5| = 1.69786754e+00) ==> Suspected discontinuity encountered at r=1.38000247e+00 (|T^5| = 1.47059101e+00) ==> Suspected discontinuity encountered at r=1.39000247e+00 (|T^5| = 1.27298085e+00) ==> Suspected discontinuity encountered at r=1.40000247e+00 (|T^5| = 1.10217391e+00) ----------------------------------------------------------------------------------------------------- DIMER At--La ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.57000177e+00 -1.85911427e+00 33 66 none Cutoff separation: 1.27220500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 8.56663262e-04 ** NO ** 2nd-Deriv -4.71178945e-04 ** NO ** 3rd-Deriv 2.95970490e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.78500,12.72205] at 1094 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtLa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtLa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtLa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtLa.dat") ==> Suspected discontinuity encountered at r=1.80500088e+00 (|T^5| = 2.82133797e+00) ==> Suspected discontinuity encountered at r=1.81500088e+00 (|T^5| = 2.58969861e+00) ==> Suspected discontinuity encountered at r=1.82500088e+00 (|T^5| = 2.24787116e+00) ==> Suspected discontinuity encountered at r=1.83500088e+00 (|T^5| = 2.09811008e+00) ==> Suspected discontinuity encountered at r=1.84500088e+00 (|T^5| = 1.79328860e+00) ==> Suspected discontinuity encountered at r=1.85500088e+00 (|T^5| = 1.68643952e+00) ==> Suspected discontinuity encountered at r=1.86500088e+00 (|T^5| = 1.46512087e+00) ==> Suspected discontinuity encountered at r=1.87500088e+00 (|T^5| = 1.34208237e+00) ==> Suspected discontinuity encountered at r=1.88500088e+00 (|T^5| = 1.20066875e+00) ==> Suspected discontinuity encountered at r=1.89500088e+00 (|T^5| = 1.07491329e+00) ----------------------------------------------------------------------------------------------------- DIMER At--Li ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.78000175e+00 -1.20475985e+00 34 68 none Cutoff separation: 9.90680000e+00 -9.05055978e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -9.05055978e-13 yes 1st-Deriv 7.12903084e-04 ** NO ** 2nd-Deriv -5.03515966e-04 ** NO ** 3rd-Deriv 4.06325509e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.39000,9.90680] at 852 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtLi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtLi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtLi.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtLi.dat") ==> Suspected discontinuity encountered at r=1.41000088e+00 (|T^5| = 1.26537831e+01) ==> Suspected discontinuity encountered at r=1.42000088e+00 (|T^5| = 1.09767820e+01) ==> Suspected discontinuity encountered at r=1.43000088e+00 (|T^5| = 9.57087187e+00) ==> Suspected discontinuity encountered at r=1.44000088e+00 (|T^5| = 8.30589070e+00) ==> Suspected discontinuity encountered at r=1.45000088e+00 (|T^5| = 7.24329393e+00) ==> Suspected discontinuity encountered at r=1.46000088e+00 (|T^5| = 6.31092632e+00) ==> Suspected discontinuity encountered at r=1.47000088e+00 (|T^5| = 5.52306696e+00) ==> Suspected discontinuity encountered at r=1.48000088e+00 (|T^5| = 4.80284909e+00) ==> Suspected discontinuity encountered at r=1.49000088e+00 (|T^5| = 4.21384571e+00) ==> Suspected discontinuity encountered at r=1.50000088e+00 (|T^5| = 3.67896454e+00) ==> Suspected discontinuity encountered at r=1.51000088e+00 (|T^5| = 3.23391661e+00) ==> Suspected discontinuity encountered at r=1.52000088e+00 (|T^5| = 2.82063724e+00) ==> Suspected discontinuity encountered at r=1.53000088e+00 (|T^5| = 2.48675039e+00) ==> Suspected discontinuity encountered at r=1.54000088e+00 (|T^5| = 2.17418907e+00) ==> Suspected discontinuity encountered at r=1.55000088e+00 (|T^5| = 1.91831157e+00) ==> Suspected discontinuity encountered at r=1.56000088e+00 (|T^5| = 1.68414299e+00) ==> Suspected discontinuity encountered at r=1.57000088e+00 (|T^5| = 1.48118208e+00) ==> Suspected discontinuity encountered at r=1.58000088e+00 (|T^5| = 1.30810929e+00) ==> Suspected discontinuity encountered at r=1.59000088e+00 (|T^5| = 1.15067446e+00) ==> Suspected discontinuity encountered at r=1.60000088e+00 (|T^5| = 1.01731586e+00) ----------------------------------------------------------------------------------------------------- DIMER At--Lr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.10999998e+00 -1.33547892e+00 33 66 none Cutoff separation: 1.10828000e+01 -1.67571382e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.67571382e-12 yes 1st-Deriv 7.06392764e-04 ** NO ** 2nd-Deriv -4.45977446e-04 ** NO ** 3rd-Deriv 3.21704886e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.55500,11.08280] at 953 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtLr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtLr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtLr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtLr.dat") ==> Suspected discontinuity encountered at r=1.57499999e+00 (|T^5| = 5.89984311e+00) ==> Suspected discontinuity encountered at r=1.58499999e+00 (|T^5| = 5.26090976e+00) ==> Suspected discontinuity encountered at r=1.59499999e+00 (|T^5| = 4.58513782e+00) ==> Suspected discontinuity encountered at r=1.60499999e+00 (|T^5| = 4.08020145e+00) ==> Suspected discontinuity encountered at r=1.61499999e+00 (|T^5| = 3.59802928e+00) ==> Suspected discontinuity encountered at r=1.62499999e+00 (|T^5| = 3.17718999e+00) ==> Suspected discontinuity encountered at r=1.63499999e+00 (|T^5| = 2.81020346e+00) ==> Suspected discontinuity encountered at r=1.64499999e+00 (|T^5| = 2.49745595e+00) ==> Suspected discontinuity encountered at r=1.65499999e+00 (|T^5| = 2.20385053e+00) ==> Suspected discontinuity encountered at r=1.66499999e+00 (|T^5| = 1.95514901e+00) ==> Suspected discontinuity encountered at r=1.67499999e+00 (|T^5| = 1.74121134e+00) ==> Suspected discontinuity encountered at r=1.68499999e+00 (|T^5| = 1.53939940e+00) ==> Suspected discontinuity encountered at r=1.69499999e+00 (|T^5| = 1.36335358e+00) ==> Suspected discontinuity encountered at r=1.70499999e+00 (|T^5| = 1.24227950e+00) ==> Suspected discontinuity encountered at r=1.71499999e+00 (|T^5| = 1.06596313e+00) ----------------------------------------------------------------------------------------------------- DIMER At--Lu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.37000148e+00 -1.40771836e+00 33 66 none Cutoff separation: 1.20093000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 6.87172395e-04 ** NO ** 2nd-Deriv -4.00380534e-04 ** NO ** 3rd-Deriv 2.66447437e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.68500,12.00930] at 1033 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtLu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtLu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtLu.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtLu.dat") ==> Suspected discontinuity encountered at r=1.70500074e+00 (|T^5| = 3.42770589e+00) ==> Suspected discontinuity encountered at r=1.71500074e+00 (|T^5| = 2.94724360e+00) ==> Suspected discontinuity encountered at r=1.72500074e+00 (|T^5| = 2.67416564e+00) ==> Suspected discontinuity encountered at r=1.73500074e+00 (|T^5| = 2.38657299e+00) ==> Suspected discontinuity encountered at r=1.74500074e+00 (|T^5| = 2.11550608e+00) ==> Suspected discontinuity encountered at r=1.75500074e+00 (|T^5| = 1.89930537e+00) ==> Suspected discontinuity encountered at r=1.76500074e+00 (|T^5| = 1.68039881e+00) ==> Suspected discontinuity encountered at r=1.77500074e+00 (|T^5| = 1.52012956e+00) ==> Suspected discontinuity encountered at r=1.78500074e+00 (|T^5| = 1.34153058e+00) ==> Suspected discontinuity encountered at r=1.79500074e+00 (|T^5| = 1.20989202e+00) ==> Suspected discontinuity encountered at r=1.80500074e+00 (|T^5| = 1.08185928e+00) ----------------------------------------------------------------------------------------------------- DIMER At--Lv ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.25000467e+00 -1.53749704e+00 33 66 none Cutoff separation: 1.15817000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 7.78225305e-04 ** NO ** 2nd-Deriv -4.70165852e-04 ** NO ** 3rd-Deriv 3.24493054e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.62500,11.58170] at 996 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtLv.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtLv.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtLv.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtLv.dat") ==> Suspected discontinuity encountered at r=1.64500234e+00 (|T^5| = 4.86897791e+00) ==> Suspected discontinuity encountered at r=1.65500234e+00 (|T^5| = 4.30741554e+00) ==> Suspected discontinuity encountered at r=1.66500234e+00 (|T^5| = 3.81823277e+00) ==> Suspected discontinuity encountered at r=1.67500234e+00 (|T^5| = 3.40352515e+00) ==> Suspected discontinuity encountered at r=1.68500234e+00 (|T^5| = 3.00055582e+00) ==> Suspected discontinuity encountered at r=1.69500234e+00 (|T^5| = 2.67265959e+00) ==> Suspected discontinuity encountered at r=1.70500234e+00 (|T^5| = 2.41101298e+00) ==> Suspected discontinuity encountered at r=1.71500234e+00 (|T^5| = 2.10037678e+00) ==> Suspected discontinuity encountered at r=1.72500234e+00 (|T^5| = 1.87456158e+00) ==> Suspected discontinuity encountered at r=1.73500234e+00 (|T^5| = 1.68975898e+00) ==> Suspected discontinuity encountered at r=1.74500234e+00 (|T^5| = 1.49659986e+00) ==> Suspected discontinuity encountered at r=1.75500234e+00 (|T^5| = 1.34805185e+00) ==> Suspected discontinuity encountered at r=1.76500234e+00 (|T^5| = 1.17824260e+00) ==> Suspected discontinuity encountered at r=1.77500234e+00 (|T^5| = 1.08144472e+00) ----------------------------------------------------------------------------------------------------- DIMER At--Mc ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.12000113e+00 -1.60882683e+00 33 66 none Cutoff separation: 1.11184000e+01 -2.78207860e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.78207860e-12 yes 1st-Deriv 8.48271938e-04 ** NO ** 2nd-Deriv -5.33837346e-04 ** NO ** 3rd-Deriv 3.83849429e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.56000,11.11840] at 956 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtMc.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtMc.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtMc.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtMc.dat") ==> Suspected discontinuity encountered at r=1.58000056e+00 (|T^5| = 6.96398494e+00) ==> Suspected discontinuity encountered at r=1.59000056e+00 (|T^5| = 6.14229501e+00) ==> Suspected discontinuity encountered at r=1.60000056e+00 (|T^5| = 5.43442606e+00) ==> Suspected discontinuity encountered at r=1.61000056e+00 (|T^5| = 4.77524964e+00) ==> Suspected discontinuity encountered at r=1.62000056e+00 (|T^5| = 4.24473188e+00) ==> Suspected discontinuity encountered at r=1.63000056e+00 (|T^5| = 3.73871304e+00) ==> Suspected discontinuity encountered at r=1.64000056e+00 (|T^5| = 3.31380062e+00) ==> Suspected discontinuity encountered at r=1.65000056e+00 (|T^5| = 2.94086514e+00) ==> Suspected discontinuity encountered at r=1.66000056e+00 (|T^5| = 2.59406848e+00) ==> Suspected discontinuity encountered at r=1.67000056e+00 (|T^5| = 2.31635197e+00) ==> Suspected discontinuity encountered at r=1.68000056e+00 (|T^5| = 2.04029849e+00) ==> Suspected discontinuity encountered at r=1.69000056e+00 (|T^5| = 1.82689970e+00) ==> Suspected discontinuity encountered at r=1.70000056e+00 (|T^5| = 1.60653065e+00) ==> Suspected discontinuity encountered at r=1.71000056e+00 (|T^5| = 1.47863487e+00) ==> Suspected discontinuity encountered at r=1.72000056e+00 (|T^5| = 1.22976720e+00) ==> Suspected discontinuity encountered at r=1.73000056e+00 (|T^5| = 1.16832400e+00) ==> Suspected discontinuity encountered at r=1.74000056e+00 (|T^5| = 1.01126278e+00) ----------------------------------------------------------------------------------------------------- DIMER At--Md ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.23000240e+00 -8.05305953e-01 34 68 none Cutoff separation: 1.15104000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 4.10145930e-04 ** NO ** 2nd-Deriv -2.49328280e-04 ** NO ** 3rd-Deriv 1.73148745e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.61500,11.51040] at 990 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtMd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtMd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtMd.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtMd.dat") ==> Suspected discontinuity encountered at r=1.63500120e+00 (|T^5| = 2.67444400e+00) ==> Suspected discontinuity encountered at r=1.64500120e+00 (|T^5| = 2.36063715e+00) ==> Suspected discontinuity encountered at r=1.65500120e+00 (|T^5| = 2.11125561e+00) ==> Suspected discontinuity encountered at r=1.66500120e+00 (|T^5| = 1.84144598e+00) ==> Suspected discontinuity encountered at r=1.67500120e+00 (|T^5| = 1.66547100e+00) ==> Suspected discontinuity encountered at r=1.68500120e+00 (|T^5| = 1.45310500e+00) ==> Suspected discontinuity encountered at r=1.69500120e+00 (|T^5| = 1.30349759e+00) ==> Suspected discontinuity encountered at r=1.70500120e+00 (|T^5| = 1.17207802e+00) ==> Suspected discontinuity encountered at r=1.71500120e+00 (|T^5| = 1.02186486e+00) ----------------------------------------------------------------------------------------------------- DIMER At--Mg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.90999970e+00 -3.29626902e-01 34 68 none Cutoff separation: 1.03700500e+01 -6.75282530e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -6.75282530e-13 yes 1st-Deriv 1.86340698e-04 ** NO ** 2nd-Deriv -1.25731187e-04 ** NO ** 3rd-Deriv 9.69295950e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.45500,10.37005] at 892 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtMg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtMg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtMg.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtMg.dat") ==> Suspected discontinuity encountered at r=1.47499985e+00 (|T^5| = 2.44086984e+00) ==> Suspected discontinuity encountered at r=1.48499985e+00 (|T^5| = 2.12813043e+00) ==> Suspected discontinuity encountered at r=1.49499985e+00 (|T^5| = 1.86947564e+00) ==> Suspected discontinuity encountered at r=1.50499985e+00 (|T^5| = 1.62735855e+00) ==> Suspected discontinuity encountered at r=1.51499985e+00 (|T^5| = 1.43367263e+00) ==> Suspected discontinuity encountered at r=1.52499985e+00 (|T^5| = 1.25257385e+00) ==> Suspected discontinuity encountered at r=1.53499985e+00 (|T^5| = 1.10224330e+00) ----------------------------------------------------------------------------------------------------- DIMER At--Mn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.89000304e+00 -9.10762292e-01 34 68 none Cutoff separation: 1.02987950e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 5.18421461e-04 ** NO ** 2nd-Deriv -3.52227432e-04 ** NO ** 3rd-Deriv 2.73235356e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.44500,10.29880] at 886 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtMn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtMn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtMn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtMn.dat") ==> Suspected discontinuity encountered at r=1.46500152e+00 (|T^5| = 7.10739800e+00) ==> Suspected discontinuity encountered at r=1.47500152e+00 (|T^5| = 6.20666019e+00) ==> Suspected discontinuity encountered at r=1.48500152e+00 (|T^5| = 5.41412979e+00) ==> Suspected discontinuity encountered at r=1.49500152e+00 (|T^5| = 4.74735529e+00) ==> Suspected discontinuity encountered at r=1.50500152e+00 (|T^5| = 4.15063701e+00) ==> Suspected discontinuity encountered at r=1.51500152e+00 (|T^5| = 3.63946373e+00) ==> Suspected discontinuity encountered at r=1.52500152e+00 (|T^5| = 3.18819623e+00) ==> Suspected discontinuity encountered at r=1.53500152e+00 (|T^5| = 2.79823849e+00) ==> Suspected discontinuity encountered at r=1.54500152e+00 (|T^5| = 2.46852307e+00) ==> Suspected discontinuity encountered at r=1.55500152e+00 (|T^5| = 2.15621386e+00) ==> Suspected discontinuity encountered at r=1.56500152e+00 (|T^5| = 1.90433317e+00) ==> Suspected discontinuity encountered at r=1.57500152e+00 (|T^5| = 1.67907702e+00) ==> Suspected discontinuity encountered at r=1.58500152e+00 (|T^5| = 1.47655383e+00) ==> Suspected discontinuity encountered at r=1.59500152e+00 (|T^5| = 1.30122764e+00) ==> Suspected discontinuity encountered at r=1.60500152e+00 (|T^5| = 1.15514427e+00) ==> Suspected discontinuity encountered at r=1.61500152e+00 (|T^5| = 1.01143746e+00) ----------------------------------------------------------------------------------------------------- DIMER At--Mo ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.04000325e+00 -2.48751663e+00 34 68 none Cutoff separation: 1.08333500e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.34605869e-03 ** NO ** 2nd-Deriv -8.69450541e-04 ** NO ** 3rd-Deriv 6.41307438e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.52000,10.83335] at 932 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtMo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtMo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtMo.dat") ==> Suspected discontinuity encountered at r=1.54000163e+00 (|T^5| = 1.06938902e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtMo.dat") ==> Suspected discontinuity encountered at r=1.54000163e+00 (|T^5| = 1.31497914e+01) ==> Suspected discontinuity encountered at r=1.55000163e+00 (|T^5| = 1.15492523e+01) ==> Suspected discontinuity encountered at r=1.56000163e+00 (|T^5| = 1.01901080e+01) ==> Suspected discontinuity encountered at r=1.57000163e+00 (|T^5| = 8.94591345e+00) ==> Suspected discontinuity encountered at r=1.58000163e+00 (|T^5| = 7.88994333e+00) ==> Suspected discontinuity encountered at r=1.59000163e+00 (|T^5| = 6.97032709e+00) ==> Suspected discontinuity encountered at r=1.60000163e+00 (|T^5| = 6.12495702e+00) ==> Suspected discontinuity encountered at r=1.61000163e+00 (|T^5| = 5.42781560e+00) ==> Suspected discontinuity encountered at r=1.62000163e+00 (|T^5| = 4.79447038e+00) ==> Suspected discontinuity encountered at r=1.63000163e+00 (|T^5| = 4.22629987e+00) ==> Suspected discontinuity encountered at r=1.64000163e+00 (|T^5| = 3.77199198e+00) ==> Suspected discontinuity encountered at r=1.65000163e+00 (|T^5| = 3.30216641e+00) ==> Suspected discontinuity encountered at r=1.66000163e+00 (|T^5| = 2.95567506e+00) ==> Suspected discontinuity encountered at r=1.67000163e+00 (|T^5| = 2.61428379e+00) ==> Suspected discontinuity encountered at r=1.68000163e+00 (|T^5| = 2.31366778e+00) ==> Suspected discontinuity encountered at r=1.69000163e+00 (|T^5| = 2.05983245e+00) ==> Suspected discontinuity encountered at r=1.70000163e+00 (|T^5| = 1.83127790e+00) ==> Suspected discontinuity encountered at r=1.71000163e+00 (|T^5| = 1.65447775e+00) ==> Suspected discontinuity encountered at r=1.72000163e+00 (|T^5| = 1.41804417e+00) ==> Suspected discontinuity encountered at r=1.73000163e+00 (|T^5| = 1.29794659e+00) ==> Suspected discontinuity encountered at r=1.74000163e+00 (|T^5| = 1.15683836e+00) ==> Suspected discontinuity encountered at r=1.75000163e+00 (|T^5| = 1.02955359e+00) ==> Suspected discontinuity encountered at r=1.08000016e+01 (|T^5| = 1.08088569e+01) ----------------------------------------------------------------------------------------------------- DIMER At--Mt ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.79000289e+00 -2.14664605e+00 34 68 none Cutoff separation: 9.94243499e+00 -7.80516710e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -7.80516710e-12 yes 1st-Deriv 1.26570471e-03 ** NO ** 2nd-Deriv -8.90749905e-04 ** NO ** 3rd-Deriv 7.16237869e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.39500,9.94243] at 855 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtMt.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtMt.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtMt.dat") ==> Suspected discontinuity encountered at r=1.41500145e+00 (|T^5| = 1.63803300e+00) ==> Suspected discontinuity encountered at r=1.42500145e+00 (|T^5| = 1.43343065e+00) ==> Suspected discontinuity encountered at r=1.43500145e+00 (|T^5| = 1.25556714e+00) ==> Suspected discontinuity encountered at r=1.44500145e+00 (|T^5| = 1.10075113e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtMt.dat") ==> Suspected discontinuity encountered at r=1.41500145e+00 (|T^5| = 2.19735989e+01) ==> Suspected discontinuity encountered at r=1.42500145e+00 (|T^5| = 1.90054824e+01) ==> Suspected discontinuity encountered at r=1.43500145e+00 (|T^5| = 1.66075949e+01) ==> Suspected discontinuity encountered at r=1.44500145e+00 (|T^5| = 1.44369378e+01) ==> Suspected discontinuity encountered at r=1.45500145e+00 (|T^5| = 1.25642413e+01) ==> Suspected discontinuity encountered at r=1.46500145e+00 (|T^5| = 1.09789145e+01) ==> Suspected discontinuity encountered at r=1.47500145e+00 (|T^5| = 9.58683133e+00) ==> Suspected discontinuity encountered at r=1.48500145e+00 (|T^5| = 8.36877095e+00) ==> Suspected discontinuity encountered at r=1.49500145e+00 (|T^5| = 7.31898569e+00) ==> Suspected discontinuity encountered at r=1.50500145e+00 (|T^5| = 6.41941130e+00) ==> Suspected discontinuity encountered at r=1.51500145e+00 (|T^5| = 5.61656046e+00) ==> Suspected discontinuity encountered at r=1.52500145e+00 (|T^5| = 4.92476199e+00) ==> Suspected discontinuity encountered at r=1.53500145e+00 (|T^5| = 4.32853984e+00) ==> Suspected discontinuity encountered at r=1.54500145e+00 (|T^5| = 3.79529394e+00) ==> Suspected discontinuity encountered at r=1.55500145e+00 (|T^5| = 3.34781277e+00) ==> Suspected discontinuity encountered at r=1.56500145e+00 (|T^5| = 2.93157165e+00) ==> Suspected discontinuity encountered at r=1.57500145e+00 (|T^5| = 2.59628777e+00) ==> Suspected discontinuity encountered at r=1.58500145e+00 (|T^5| = 2.27566461e+00) ==> Suspected discontinuity encountered at r=1.59500145e+00 (|T^5| = 2.01814491e+00) ==> Suspected discontinuity encountered at r=1.60500145e+00 (|T^5| = 1.77246643e+00) ==> Suspected discontinuity encountered at r=1.61500145e+00 (|T^5| = 1.57216023e+00) ==> Suspected discontinuity encountered at r=1.62500145e+00 (|T^5| = 1.38772732e+00) ==> Suspected discontinuity encountered at r=1.63500145e+00 (|T^5| = 1.22763952e+00) ==> Suspected discontinuity encountered at r=1.64500145e+00 (|T^5| = 1.08450112e+00) ----------------------------------------------------------------------------------------------------- DIMER At--N ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.21000430e+00 -3.67245643e+00 31 62 none Cutoff separation: 7.87555000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.73364697e-03 ** NO ** 2nd-Deriv -2.42874181e-03 ** NO ** 3rd-Deriv 2.46505436e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.10500,7.87555] at 678 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtN.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtN.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtN.dat") ==> Suspected discontinuity encountered at r=1.12500215e+00 (|T^5| = 1.31505834e+01) ==> Suspected discontinuity encountered at r=1.13500215e+00 (|T^5| = 1.11218224e+01) ==> Suspected discontinuity encountered at r=1.14500215e+00 (|T^5| = 9.41978518e+00) ==> Suspected discontinuity encountered at r=1.15500215e+00 (|T^5| = 7.98968964e+00) ==> Suspected discontinuity encountered at r=1.16500215e+00 (|T^5| = 6.78632478e+00) ==> Suspected discontinuity encountered at r=1.17500215e+00 (|T^5| = 5.77216815e+00) ==> Suspected discontinuity encountered at r=1.18500215e+00 (|T^5| = 4.91628998e+00) ==> Suspected discontinuity encountered at r=1.19500215e+00 (|T^5| = 4.19294944e+00) ==> Suspected discontinuity encountered at r=1.20500215e+00 (|T^5| = 3.58075143e+00) ==> Suspected discontinuity encountered at r=1.21500215e+00 (|T^5| = 3.06187349e+00) ==> Suspected discontinuity encountered at r=1.22500215e+00 (|T^5| = 2.62159726e+00) ==> Suspected discontinuity encountered at r=1.23500215e+00 (|T^5| = 2.24737581e+00) ==> Suspected discontinuity encountered at r=1.24500215e+00 (|T^5| = 1.92899521e+00) ==> Suspected discontinuity encountered at r=1.25500215e+00 (|T^5| = 1.65773508e+00) ==> Suspected discontinuity encountered at r=1.26500215e+00 (|T^5| = 1.42628824e+00) ==> Suspected discontinuity encountered at r=1.27500215e+00 (|T^5| = 1.22864033e+00) ==> Suspected discontinuity encountered at r=1.28500215e+00 (|T^5| = 1.05957838e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtN.dat") ==> Suspected discontinuity encountered at r=1.12500215e+00 (|T^5| = 2.21324052e+02) ==> Suspected discontinuity encountered at r=1.13500215e+00 (|T^5| = 1.85568847e+02) ==> Suspected discontinuity encountered at r=1.14500215e+00 (|T^5| = 1.55761052e+02) ==> Suspected discontinuity encountered at r=1.15500215e+00 (|T^5| = 1.31003800e+02) ==> Suspected discontinuity encountered at r=1.16500215e+00 (|T^5| = 1.10287770e+02) ==> Suspected discontinuity encountered at r=1.17500215e+00 (|T^5| = 9.30846280e+01) ==> Suspected discontinuity encountered at r=1.18500215e+00 (|T^5| = 7.85226560e+01) ==> Suspected discontinuity encountered at r=1.19500215e+00 (|T^5| = 6.64962622e+01) ==> Suspected discontinuity encountered at r=1.20500215e+00 (|T^5| = 5.62401607e+01) ==> Suspected discontinuity encountered at r=1.21500215e+00 (|T^5| = 4.77830923e+01) ==> Suspected discontinuity encountered at r=1.22500215e+00 (|T^5| = 4.05014540e+01) ==> Suspected discontinuity encountered at r=1.23500215e+00 (|T^5| = 3.44890551e+01) ==> Suspected discontinuity encountered at r=1.24500215e+00 (|T^5| = 2.93469924e+01) ==> Suspected discontinuity encountered at r=1.25500215e+00 (|T^5| = 2.50261756e+01) ==> Suspected discontinuity encountered at r=1.26500215e+00 (|T^5| = 2.13630710e+01) ==> Suspected discontinuity encountered at r=1.27500215e+00 (|T^5| = 1.82539331e+01) ==> Suspected discontinuity encountered at r=1.28500215e+00 (|T^5| = 1.56326318e+01) ==> Suspected discontinuity encountered at r=1.29500215e+00 (|T^5| = 1.33748545e+01) ==> Suspected discontinuity encountered at r=1.30500215e+00 (|T^5| = 1.14921845e+01) ==> Suspected discontinuity encountered at r=1.31500215e+00 (|T^5| = 9.85527979e+00) ==> Suspected discontinuity encountered at r=1.32500215e+00 (|T^5| = 8.48134410e+00) ==> Suspected discontinuity encountered at r=1.33500215e+00 (|T^5| = 7.29709464e+00) ==> Suspected discontinuity encountered at r=1.34500215e+00 (|T^5| = 6.28594167e+00) ==> Suspected discontinuity encountered at r=1.35500215e+00 (|T^5| = 5.42738308e+00) ==> Suspected discontinuity encountered at r=1.36500215e+00 (|T^5| = 4.68392050e+00) ==> Suspected discontinuity encountered at r=1.37500215e+00 (|T^5| = 4.04925399e+00) ==> Suspected discontinuity encountered at r=1.38500215e+00 (|T^5| = 3.50362043e+00) ==> Suspected discontinuity encountered at r=1.39500215e+00 (|T^5| = 3.03771707e+00) ==> Suspected discontinuity encountered at r=1.40500215e+00 (|T^5| = 2.63295867e+00) ==> Suspected discontinuity encountered at r=1.41500215e+00 (|T^5| = 2.28368077e+00) ==> Suspected discontinuity encountered at r=1.42500215e+00 (|T^5| = 1.98766698e+00) ==> Suspected discontinuity encountered at r=1.43500215e+00 (|T^5| = 1.72633406e+00) ==> Suspected discontinuity encountered at r=1.44500215e+00 (|T^5| = 1.50312691e+00) ==> Suspected discontinuity encountered at r=1.45500215e+00 (|T^5| = 1.31193580e+00) ==> Suspected discontinuity encountered at r=1.46500215e+00 (|T^5| = 1.14122745e+00) ==> Suspected discontinuity encountered at r=7.84500215e+00 (|T^5| = 1.71946492e+01) ----------------------------------------------------------------------------------------------------- DIMER At--Na ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.16000006e+00 -1.00931924e+00 33 66 none Cutoff separation: 1.12609500e+01 -1.43513673e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.43513673e-12 yes 1st-Deriv 5.25435293e-04 ** NO ** 2nd-Deriv -3.26482839e-04 ** NO ** 3rd-Deriv 2.31781926e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.58000,11.26095] at 969 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtNa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtNa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtNa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtNa.dat") ==> Suspected discontinuity encountered at r=1.60000003e+00 (|T^5| = 3.96250856e+00) ==> Suspected discontinuity encountered at r=1.61000003e+00 (|T^5| = 3.51643252e+00) ==> Suspected discontinuity encountered at r=1.62000003e+00 (|T^5| = 3.07268100e+00) ==> Suspected discontinuity encountered at r=1.63000003e+00 (|T^5| = 2.76053139e+00) ==> Suspected discontinuity encountered at r=1.64000003e+00 (|T^5| = 2.40272385e+00) ==> Suspected discontinuity encountered at r=1.65000003e+00 (|T^5| = 2.15911895e+00) ==> Suspected discontinuity encountered at r=1.66000003e+00 (|T^5| = 1.89616956e+00) ==> Suspected discontinuity encountered at r=1.67000003e+00 (|T^5| = 1.68690178e+00) ==> Suspected discontinuity encountered at r=1.68000003e+00 (|T^5| = 1.50352416e+00) ==> Suspected discontinuity encountered at r=1.69000003e+00 (|T^5| = 1.32243840e+00) ==> Suspected discontinuity encountered at r=1.70000003e+00 (|T^5| = 1.18353129e+00) ==> Suspected discontinuity encountered at r=1.71000003e+00 (|T^5| = 1.07090034e+00) ==> Suspected discontinuity encountered at r=1.12300000e+01 (|T^5| = 3.79913173e+00) ----------------------------------------------------------------------------------------------------- DIMER At--Nb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.14000340e+00 -2.70154917e+00 33 66 none Cutoff separation: 1.11897000e+01 -2.23126248e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.23126248e-12 yes 1st-Deriv 1.41533041e-03 ** NO ** 2nd-Deriv -8.85025007e-04 ** NO ** 3rd-Deriv 6.32311872e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.57000,11.18970] at 962 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtNb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtNb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtNb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtNb.dat") ==> Suspected discontinuity encountered at r=1.59000170e+00 (|T^5| = 1.11504186e+01) ==> Suspected discontinuity encountered at r=1.60000170e+00 (|T^5| = 9.81717023e+00) ==> Suspected discontinuity encountered at r=1.61000170e+00 (|T^5| = 8.69979089e+00) ==> Suspected discontinuity encountered at r=1.62000170e+00 (|T^5| = 7.67043373e+00) ==> Suspected discontinuity encountered at r=1.63000170e+00 (|T^5| = 6.78441562e+00) ==> Suspected discontinuity encountered at r=1.64000170e+00 (|T^5| = 6.01482290e+00) ==> Suspected discontinuity encountered at r=1.65000170e+00 (|T^5| = 5.32076697e+00) ==> Suspected discontinuity encountered at r=1.66000170e+00 (|T^5| = 4.70664017e+00) ==> Suspected discontinuity encountered at r=1.67000170e+00 (|T^5| = 4.20574686e+00) ==> Suspected discontinuity encountered at r=1.68000170e+00 (|T^5| = 3.69654538e+00) ==> Suspected discontinuity encountered at r=1.69000170e+00 (|T^5| = 3.30483183e+00) ==> Suspected discontinuity encountered at r=1.70000170e+00 (|T^5| = 2.93384595e+00) ==> Suspected discontinuity encountered at r=1.71000170e+00 (|T^5| = 2.63849391e+00) ==> Suspected discontinuity encountered at r=1.72000170e+00 (|T^5| = 2.28328897e+00) ==> Suspected discontinuity encountered at r=1.73000170e+00 (|T^5| = 2.07907053e+00) ==> Suspected discontinuity encountered at r=1.74000170e+00 (|T^5| = 1.85111075e+00) ==> Suspected discontinuity encountered at r=1.75000170e+00 (|T^5| = 1.64028284e+00) ==> Suspected discontinuity encountered at r=1.76000170e+00 (|T^5| = 1.47354970e+00) ==> Suspected discontinuity encountered at r=1.77000170e+00 (|T^5| = 1.30790654e+00) ==> Suspected discontinuity encountered at r=1.78000170e+00 (|T^5| = 1.17536149e+00) ==> Suspected discontinuity encountered at r=1.79000170e+00 (|T^5| = 1.04277563e+00) ----------------------------------------------------------------------------------------------------- DIMER At--Nd ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.51000056e+00 -1.06456519e+00 33 66 none Cutoff separation: 1.25082500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 4.98922173e-04 ** NO ** 2nd-Deriv -2.79097288e-04 ** NO ** 3rd-Deriv 1.78344140e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.75500,12.50825] at 1076 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtNd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtNd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtNd.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtNd.dat") ==> Suspected discontinuity encountered at r=1.77500028e+00 (|T^5| = 1.85064274e+00) ==> Suspected discontinuity encountered at r=1.78500028e+00 (|T^5| = 1.66386461e+00) ==> Suspected discontinuity encountered at r=1.79500028e+00 (|T^5| = 1.50717391e+00) ==> Suspected discontinuity encountered at r=1.80500028e+00 (|T^5| = 1.30300827e+00) ==> Suspected discontinuity encountered at r=1.81500028e+00 (|T^5| = 1.21363832e+00) ==> Suspected discontinuity encountered at r=1.82500028e+00 (|T^5| = 1.06080211e+00) ==> Suspected discontinuity encountered at r=1.24750003e+01 (|T^5| = 5.18441601e+00) ----------------------------------------------------------------------------------------------------- DIMER At--Ne ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.08000075e+00 -7.10139701e-02 31 62 none Cutoff separation: 7.41228500e+00 -1.83480008e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.83480008e-13 yes 1st-Deriv 5.61633920e-05 ** NO ** 2nd-Deriv -5.30172711e-05 ** NO ** 3rd-Deriv 5.71820222e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.04000,7.41228] at 638 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtNe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtNe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtNe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtNe.dat") ==> Suspected discontinuity encountered at r=1.06000037e+00 (|T^5| = 6.76644663e+00) ==> Suspected discontinuity encountered at r=1.07000037e+00 (|T^5| = 5.61427351e+00) ==> Suspected discontinuity encountered at r=1.08000037e+00 (|T^5| = 4.66204404e+00) ==> Suspected discontinuity encountered at r=1.09000037e+00 (|T^5| = 3.88138248e+00) ==> Suspected discontinuity encountered at r=1.10000037e+00 (|T^5| = 3.23464620e+00) ==> Suspected discontinuity encountered at r=1.11000037e+00 (|T^5| = 2.70139192e+00) ==> Suspected discontinuity encountered at r=1.12000037e+00 (|T^5| = 2.25903772e+00) ==> Suspected discontinuity encountered at r=1.13000037e+00 (|T^5| = 1.89210185e+00) ==> Suspected discontinuity encountered at r=1.14000037e+00 (|T^5| = 1.58772460e+00) ==> Suspected discontinuity encountered at r=1.15000037e+00 (|T^5| = 1.33380387e+00) ==> Suspected discontinuity encountered at r=1.16000037e+00 (|T^5| = 1.12234592e+00) ==> Suspected discontinuity encountered at r=7.38000037e+00 (|T^5| = 1.30716329e+00) ----------------------------------------------------------------------------------------------------- DIMER At--Nh ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.85999963e+00 -8.47445657e-01 34 68 none Cutoff separation: 1.01918900e+01 -2.92682588e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -2.92682588e-12 yes 1st-Deriv 4.87436422e-04 ** NO ** 2nd-Deriv -3.34641193e-04 ** NO ** 3rd-Deriv 2.62493722e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.43000,10.19189] at 877 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtNh.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtNh.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtNh.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtNh.dat") ==> Suspected discontinuity encountered at r=1.44999981e+00 (|T^5| = 7.16108654e+00) ==> Suspected discontinuity encountered at r=1.45999981e+00 (|T^5| = 6.23586830e+00) ==> Suspected discontinuity encountered at r=1.46999981e+00 (|T^5| = 5.46176646e+00) ==> Suspected discontinuity encountered at r=1.47999981e+00 (|T^5| = 4.75070677e+00) ==> Suspected discontinuity encountered at r=1.48999981e+00 (|T^5| = 4.16522488e+00) ==> Suspected discontinuity encountered at r=1.49999981e+00 (|T^5| = 3.64421803e+00) ==> Suspected discontinuity encountered at r=1.50999981e+00 (|T^5| = 3.18733697e+00) ==> Suspected discontinuity encountered at r=1.51999981e+00 (|T^5| = 2.79759318e+00) ==> Suspected discontinuity encountered at r=1.52999981e+00 (|T^5| = 2.45298920e+00) ==> Suspected discontinuity encountered at r=1.53999981e+00 (|T^5| = 2.15747674e+00) ==> Suspected discontinuity encountered at r=1.54999981e+00 (|T^5| = 1.88864780e+00) ==> Suspected discontinuity encountered at r=1.55999981e+00 (|T^5| = 1.67150842e+00) ==> Suspected discontinuity encountered at r=1.56999981e+00 (|T^5| = 1.46163637e+00) ==> Suspected discontinuity encountered at r=1.57999981e+00 (|T^5| = 1.29456631e+00) ==> Suspected discontinuity encountered at r=1.58999981e+00 (|T^5| = 1.13837065e+00) ==> Suspected discontinuity encountered at r=1.59999981e+00 (|T^5| = 1.00483163e+00) ==> Suspected discontinuity encountered at r=1.01599998e+01 (|T^5| = 7.85385117e+00) ----------------------------------------------------------------------------------------------------- DIMER At--Ni ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.74000282e+00 -1.69415967e+00 32 64 none Cutoff separation: 9.76426001e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.01713371e-03 ** NO ** 2nd-Deriv -7.28899956e-04 ** NO ** 3rd-Deriv 5.96325065e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.37000,9.76426] at 840 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtNi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtNi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtNi.dat") ==> Suspected discontinuity encountered at r=1.39000141e+00 (|T^5| = 1.45850693e+00) ==> Suspected discontinuity encountered at r=1.40000141e+00 (|T^5| = 1.27327000e+00) ==> Suspected discontinuity encountered at r=1.41000141e+00 (|T^5| = 1.11265596e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtNi.dat") ==> Suspected discontinuity encountered at r=1.39000141e+00 (|T^5| = 1.98741162e+01) ==> Suspected discontinuity encountered at r=1.40000141e+00 (|T^5| = 1.72367629e+01) ==> Suspected discontinuity encountered at r=1.41000141e+00 (|T^5| = 1.49540103e+01) ==> Suspected discontinuity encountered at r=1.42000141e+00 (|T^5| = 1.29797585e+01) ==> Suspected discontinuity encountered at r=1.43000141e+00 (|T^5| = 1.12988346e+01) ==> Suspected discontinuity encountered at r=1.44000141e+00 (|T^5| = 9.80843647e+00) ==> Suspected discontinuity encountered at r=1.45000141e+00 (|T^5| = 8.57711818e+00) ==> Suspected discontinuity encountered at r=1.46000141e+00 (|T^5| = 7.45099353e+00) ==> Suspected discontinuity encountered at r=1.47000141e+00 (|T^5| = 6.51239016e+00) ==> Suspected discontinuity encountered at r=1.48000141e+00 (|T^5| = 5.69502547e+00) ==> Suspected discontinuity encountered at r=1.49000141e+00 (|T^5| = 4.96921601e+00) ==> Suspected discontinuity encountered at r=1.50000141e+00 (|T^5| = 4.34858978e+00) ==> Suspected discontinuity encountered at r=1.51000141e+00 (|T^5| = 3.82264937e+00) ==> Suspected discontinuity encountered at r=1.52000141e+00 (|T^5| = 3.32909626e+00) ==> Suspected discontinuity encountered at r=1.53000141e+00 (|T^5| = 2.94358056e+00) ==> Suspected discontinuity encountered at r=1.54000141e+00 (|T^5| = 2.56774810e+00) ==> Suspected discontinuity encountered at r=1.55000141e+00 (|T^5| = 2.26328215e+00) ==> Suspected discontinuity encountered at r=1.56000141e+00 (|T^5| = 1.99519568e+00) ==> Suspected discontinuity encountered at r=1.57000141e+00 (|T^5| = 1.74690413e+00) ==> Suspected discontinuity encountered at r=1.58000141e+00 (|T^5| = 1.54399236e+00) ==> Suspected discontinuity encountered at r=1.59000141e+00 (|T^5| = 1.36578769e+00) ==> Suspected discontinuity encountered at r=1.60000141e+00 (|T^5| = 1.19517012e+00) ==> Suspected discontinuity encountered at r=1.61000141e+00 (|T^5| = 1.06579444e+00) ----------------------------------------------------------------------------------------------------- DIMER At--No ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.26000021e+00 -4.02836067e-01 33 66 none Cutoff separation: 1.16173500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.03272151e-04 ** NO ** 2nd-Deriv -1.22430869e-04 ** NO ** 3rd-Deriv 8.42322125e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.63000,11.61735] at 999 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtNo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtNo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtNo.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtNo.dat") ==> Suspected discontinuity encountered at r=1.65000010e+00 (|T^5| = 1.24409973e+00) ==> Suspected discontinuity encountered at r=1.66000010e+00 (|T^5| = 1.10275041e+00) ----------------------------------------------------------------------------------------------------- DIMER At--Np ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.40000489e+00 -2.00841523e+00 33 67 none Cutoff separation: 1.21162500e+01 -2.71494502e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.71494502e-12 yes 1st-Deriv 9.71732064e-04 ** NO ** 2nd-Deriv -5.61170014e-04 ** NO ** 3rd-Deriv 3.70271661e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.70000,12.11625] at 1042 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtNp.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtNp.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtNp.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtNp.dat") ==> Suspected discontinuity encountered at r=1.72000244e+00 (|T^5| = 4.33184227e+00) ==> Suspected discontinuity encountered at r=1.73000244e+00 (|T^5| = 4.09674454e+00) ==> Suspected discontinuity encountered at r=1.74000244e+00 (|T^5| = 3.52923342e+00) ==> Suspected discontinuity encountered at r=1.75000244e+00 (|T^5| = 3.18595831e+00) ==> Suspected discontinuity encountered at r=1.76000244e+00 (|T^5| = 2.84315050e+00) ==> Suspected discontinuity encountered at r=1.77000244e+00 (|T^5| = 2.53537852e+00) ==> Suspected discontinuity encountered at r=1.78000244e+00 (|T^5| = 2.24800054e+00) ==> Suspected discontinuity encountered at r=1.79000244e+00 (|T^5| = 2.04230410e+00) ==> Suspected discontinuity encountered at r=1.80000244e+00 (|T^5| = 1.80182627e+00) ==> Suspected discontinuity encountered at r=1.81000244e+00 (|T^5| = 1.62910720e+00) ==> Suspected discontinuity encountered at r=1.82000244e+00 (|T^5| = 1.44384204e+00) ==> Suspected discontinuity encountered at r=1.83000244e+00 (|T^5| = 1.31635218e+00) ==> Suspected discontinuity encountered at r=1.84000244e+00 (|T^5| = 1.15438239e+00) ==> Suspected discontinuity encountered at r=1.85000244e+00 (|T^5| = 1.05811536e+00) ----------------------------------------------------------------------------------------------------- DIMER At--O ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.16000423e+00 -2.66243592e+00 31 62 none Cutoff separation: 7.69737500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.02768925e-03 ** NO ** 2nd-Deriv -1.84324470e-03 ** NO ** 3rd-Deriv 1.91340148e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.08000,7.69738] at 662 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtO.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtO.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtO.dat") ==> Suspected discontinuity encountered at r=1.10000212e+00 (|T^5| = 1.10849448e+01) ==> Suspected discontinuity encountered at r=1.11000212e+00 (|T^5| = 9.33954955e+00) ==> Suspected discontinuity encountered at r=1.12000212e+00 (|T^5| = 7.88091711e+00) ==> Suspected discontinuity encountered at r=1.13000212e+00 (|T^5| = 6.66012329e+00) ==> Suspected discontinuity encountered at r=1.14000212e+00 (|T^5| = 5.63675925e+00) ==> Suspected discontinuity encountered at r=1.15000212e+00 (|T^5| = 4.77753398e+00) ==> Suspected discontinuity encountered at r=1.16000212e+00 (|T^5| = 4.05506777e+00) ==> Suspected discontinuity encountered at r=1.17000212e+00 (|T^5| = 3.44668585e+00) ==> Suspected discontinuity encountered at r=1.18000212e+00 (|T^5| = 2.93359244e+00) ==> Suspected discontinuity encountered at r=1.19000212e+00 (|T^5| = 2.50027036e+00) ==> Suspected discontinuity encountered at r=1.20000212e+00 (|T^5| = 2.13379599e+00) ==> Suspected discontinuity encountered at r=1.21000212e+00 (|T^5| = 1.82340902e+00) ==> Suspected discontinuity encountered at r=1.22000212e+00 (|T^5| = 1.56018465e+00) ==> Suspected discontinuity encountered at r=1.23000212e+00 (|T^5| = 1.33664776e+00) ==> Suspected discontinuity encountered at r=1.24000212e+00 (|T^5| = 1.14655927e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtO.dat") ==> Suspected discontinuity encountered at r=1.10000212e+00 (|T^5| = 1.90789967e+02) ==> Suspected discontinuity encountered at r=1.11000212e+00 (|T^5| = 1.59314756e+02) ==> Suspected discontinuity encountered at r=1.12000212e+00 (|T^5| = 1.33228438e+02) ==> Suspected discontinuity encountered at r=1.13000212e+00 (|T^5| = 1.11601645e+02) ==> Suspected discontinuity encountered at r=1.14000212e+00 (|T^5| = 9.36399291e+01) ==> Suspected discontinuity encountered at r=1.15000212e+00 (|T^5| = 7.86581541e+01) ==> Suspected discontinuity encountered at r=1.16000212e+00 (|T^5| = 6.62128963e+01) ==> Suspected discontinuity encountered at r=1.17000212e+00 (|T^5| = 5.57940684e+01) ==> Suspected discontinuity encountered at r=1.18000212e+00 (|T^5| = 4.70720199e+01) ==> Suspected discontinuity encountered at r=1.19000212e+00 (|T^5| = 3.98100511e+01) ==> Suspected discontinuity encountered at r=1.20000212e+00 (|T^5| = 3.36713551e+01) ==> Suspected discontinuity encountered at r=1.21000212e+00 (|T^5| = 2.85512331e+01) ==> Suspected discontinuity encountered at r=1.22000212e+00 (|T^5| = 2.42232299e+01) ==> Suspected discontinuity encountered at r=1.23000212e+00 (|T^5| = 2.05854743e+01) ==> Suspected discontinuity encountered at r=1.24000212e+00 (|T^5| = 1.75205105e+01) ==> Suspected discontinuity encountered at r=1.25000212e+00 (|T^5| = 1.49240284e+01) ==> Suspected discontinuity encountered at r=1.26000212e+00 (|T^5| = 1.27315542e+01) ==> Suspected discontinuity encountered at r=1.27000212e+00 (|T^5| = 1.08777744e+01) ==> Suspected discontinuity encountered at r=1.28000212e+00 (|T^5| = 9.30029086e+00) ==> Suspected discontinuity encountered at r=1.29000212e+00 (|T^5| = 7.96405418e+00) ==> Suspected discontinuity encountered at r=1.30000212e+00 (|T^5| = 6.82744833e+00) ==> Suspected discontinuity encountered at r=1.31000212e+00 (|T^5| = 5.85911007e+00) ==> Suspected discontinuity encountered at r=1.32000212e+00 (|T^5| = 5.03792205e+00) ==> Suspected discontinuity encountered at r=1.33000212e+00 (|T^5| = 4.32676869e+00) ==> Suspected discontinuity encountered at r=1.34000212e+00 (|T^5| = 3.73435542e+00) ==> Suspected discontinuity encountered at r=1.35000212e+00 (|T^5| = 3.21525330e+00) ==> Suspected discontinuity encountered at r=1.36000212e+00 (|T^5| = 2.77421315e+00) ==> Suspected discontinuity encountered at r=1.37000212e+00 (|T^5| = 2.39976008e+00) ==> Suspected discontinuity encountered at r=1.38000212e+00 (|T^5| = 2.07478537e+00) ==> Suspected discontinuity encountered at r=1.39000212e+00 (|T^5| = 1.79494643e+00) ==> Suspected discontinuity encountered at r=1.40000212e+00 (|T^5| = 1.55778920e+00) ==> Suspected discontinuity encountered at r=1.41000212e+00 (|T^5| = 1.35070196e+00) ==> Suspected discontinuity encountered at r=1.42000212e+00 (|T^5| = 1.17190517e+00) ==> Suspected discontinuity encountered at r=1.43000212e+00 (|T^5| = 1.02094750e+00) ----------------------------------------------------------------------------------------------------- DIMER At--Og ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.07000105e+00 -1.63569598e-01 34 68 none Cutoff separation: 1.09402500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 8.76468592e-05 ** NO ** 2nd-Deriv -5.60564706e-05 ** NO ** 3rd-Deriv 4.09616949e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.53500,10.94025] at 941 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtOg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtOg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtOg.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtOg.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER At--Os ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.94000311e+00 -2.42774844e+00 34 68 none Cutoff separation: 1.04770000e+01 -4.71624606e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -4.71624606e-12 yes 1st-Deriv 1.35839217e-03 ** NO ** 2nd-Deriv -9.07202785e-04 ** NO ** 3rd-Deriv 6.92247964e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.47000,10.47700] at 901 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtOs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtOs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtOs.dat") ==> Suspected discontinuity encountered at r=1.49000155e+00 (|T^5| = 1.30562269e+00) ==> Suspected discontinuity encountered at r=1.50000155e+00 (|T^5| = 1.15018975e+00) ==> Suspected discontinuity encountered at r=1.51000155e+00 (|T^5| = 1.01411782e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtOs.dat") ==> Suspected discontinuity encountered at r=1.49000155e+00 (|T^5| = 1.66246739e+01) ==> Suspected discontinuity encountered at r=1.50000155e+00 (|T^5| = 1.45006692e+01) ==> Suspected discontinuity encountered at r=1.51000155e+00 (|T^5| = 1.27430474e+01) ==> Suspected discontinuity encountered at r=1.52000155e+00 (|T^5| = 1.11611738e+01) ==> Suspected discontinuity encountered at r=1.53000155e+00 (|T^5| = 9.78087981e+00) ==> Suspected discontinuity encountered at r=1.54000155e+00 (|T^5| = 8.59781690e+00) ==> Suspected discontinuity encountered at r=1.55000155e+00 (|T^5| = 7.55448713e+00) ==> Suspected discontinuity encountered at r=1.56000155e+00 (|T^5| = 6.64673640e+00) ==> Suspected discontinuity encountered at r=1.57000155e+00 (|T^5| = 5.84929790e+00) ==> Suspected discontinuity encountered at r=1.58000155e+00 (|T^5| = 5.15992110e+00) ==> Suspected discontinuity encountered at r=1.59000155e+00 (|T^5| = 4.53035295e+00) ==> Suspected discontinuity encountered at r=1.60000155e+00 (|T^5| = 4.02650829e+00) ==> Suspected discontinuity encountered at r=1.61000155e+00 (|T^5| = 3.53383989e+00) ==> Suspected discontinuity encountered at r=1.62000155e+00 (|T^5| = 3.12606885e+00) ==> Suspected discontinuity encountered at r=1.63000155e+00 (|T^5| = 2.77754093e+00) ==> Suspected discontinuity encountered at r=1.64000155e+00 (|T^5| = 2.44299604e+00) ==> Suspected discontinuity encountered at r=1.65000155e+00 (|T^5| = 2.17470486e+00) ==> Suspected discontinuity encountered at r=1.66000155e+00 (|T^5| = 1.91961724e+00) ==> Suspected discontinuity encountered at r=1.67000155e+00 (|T^5| = 1.71228656e+00) ==> Suspected discontinuity encountered at r=1.68000155e+00 (|T^5| = 1.51253778e+00) ==> Suspected discontinuity encountered at r=1.69000155e+00 (|T^5| = 1.33922457e+00) ==> Suspected discontinuity encountered at r=1.70000155e+00 (|T^5| = 1.20405116e+00) ==> Suspected discontinuity encountered at r=1.71000155e+00 (|T^5| = 1.07374291e+00) ----------------------------------------------------------------------------------------------------- DIMER At--P ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.57000033e+00 -2.63739716e+00 32 64 none Cutoff separation: 9.15844499e+00 -9.09321446e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -9.09321446e-12 yes 1st-Deriv 1.68816843e-03 ** NO ** 2nd-Deriv -1.28976379e-03 ** NO ** 3rd-Deriv 1.12585559e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.28500,9.15844] at 788 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtP.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtP.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtP.dat") ==> Suspected discontinuity encountered at r=1.30500017e+00 (|T^5| = 3.47783922e+00) ==> Suspected discontinuity encountered at r=1.31500017e+00 (|T^5| = 3.00962499e+00) ==> Suspected discontinuity encountered at r=1.32500017e+00 (|T^5| = 2.60725847e+00) ==> Suspected discontinuity encountered at r=1.33500017e+00 (|T^5| = 2.26117815e+00) ==> Suspected discontinuity encountered at r=1.34500017e+00 (|T^5| = 1.96301911e+00) ==> Suspected discontinuity encountered at r=1.35500017e+00 (|T^5| = 1.70604380e+00) ==> Suspected discontinuity encountered at r=1.36500017e+00 (|T^5| = 1.48415666e+00) ==> Suspected discontinuity encountered at r=1.37500017e+00 (|T^5| = 1.29248580e+00) ==> Suspected discontinuity encountered at r=1.38500017e+00 (|T^5| = 1.12667870e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtP.dat") ==> Suspected discontinuity encountered at r=1.30500017e+00 (|T^5| = 5.04506714e+01) ==> Suspected discontinuity encountered at r=1.31500017e+00 (|T^5| = 4.34030265e+01) ==> Suspected discontinuity encountered at r=1.32500017e+00 (|T^5| = 3.72244272e+01) ==> Suspected discontinuity encountered at r=1.33500017e+00 (|T^5| = 3.21295490e+01) ==> Suspected discontinuity encountered at r=1.34500017e+00 (|T^5| = 2.76142211e+01) ==> Suspected discontinuity encountered at r=1.35500017e+00 (|T^5| = 2.38851392e+01) ==> Suspected discontinuity encountered at r=1.36500017e+00 (|T^5| = 2.05803569e+01) ==> Suspected discontinuity encountered at r=1.37500017e+00 (|T^5| = 1.78175275e+01) ==> Suspected discontinuity encountered at r=1.38500017e+00 (|T^5| = 1.54119148e+01) ==> Suspected discontinuity encountered at r=1.39500017e+00 (|T^5| = 1.33515791e+01) ==> Suspected discontinuity encountered at r=1.40500017e+00 (|T^5| = 1.15874231e+01) ==> Suspected discontinuity encountered at r=1.41500017e+00 (|T^5| = 1.00425848e+01) ==> Suspected discontinuity encountered at r=1.42500017e+00 (|T^5| = 8.74614964e+00) ==> Suspected discontinuity encountered at r=1.43500017e+00 (|T^5| = 7.59213063e+00) ==> Suspected discontinuity encountered at r=1.44500017e+00 (|T^5| = 6.61516559e+00) ==> Suspected discontinuity encountered at r=1.45500017e+00 (|T^5| = 5.77200093e+00) ==> Suspected discontinuity encountered at r=1.46500017e+00 (|T^5| = 5.02019144e+00) ==> Suspected discontinuity encountered at r=1.47500017e+00 (|T^5| = 4.39815429e+00) ==> Suspected discontinuity encountered at r=1.48500017e+00 (|T^5| = 3.83347058e+00) ==> Suspected discontinuity encountered at r=1.49500017e+00 (|T^5| = 3.35903990e+00) ==> Suspected discontinuity encountered at r=1.50500017e+00 (|T^5| = 2.93340005e+00) ==> Suspected discontinuity encountered at r=1.51500017e+00 (|T^5| = 2.58243195e+00) ==> Suspected discontinuity encountered at r=1.52500017e+00 (|T^5| = 2.25236207e+00) ==> Suspected discontinuity encountered at r=1.53500017e+00 (|T^5| = 1.98249230e+00) ==> Suspected discontinuity encountered at r=1.54500017e+00 (|T^5| = 1.74479008e+00) ==> Suspected discontinuity encountered at r=1.55500017e+00 (|T^5| = 1.52598767e+00) ==> Suspected discontinuity encountered at r=1.56500017e+00 (|T^5| = 1.34961313e+00) ==> Suspected discontinuity encountered at r=1.57500017e+00 (|T^5| = 1.18765819e+00) ==> Suspected discontinuity encountered at r=1.58500017e+00 (|T^5| = 1.04223227e+00) ==> Suspected discontinuity encountered at r=9.12500017e+00 (|T^5| = 7.16532073e+00) ----------------------------------------------------------------------------------------------------- DIMER At--Pa ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.49999943e+00 -1.27166486e+00 33 66 none Cutoff separation: 1.24726000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 5.97688313e-04 ** NO ** 2nd-Deriv -3.35307918e-04 ** NO ** 3rd-Deriv 2.14848687e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.75000,12.47260] at 1073 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtPa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtPa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtPa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtPa.dat") ==> Suspected discontinuity encountered at r=1.76999971e+00 (|T^5| = 2.26770075e+00) ==> Suspected discontinuity encountered at r=1.77999971e+00 (|T^5| = 2.02538615e+00) ==> Suspected discontinuity encountered at r=1.78999971e+00 (|T^5| = 1.82608704e+00) ==> Suspected discontinuity encountered at r=1.79999971e+00 (|T^5| = 1.61817973e+00) ==> Suspected discontinuity encountered at r=1.80999971e+00 (|T^5| = 1.45250999e+00) ==> Suspected discontinuity encountered at r=1.81999971e+00 (|T^5| = 1.31154080e+00) ==> Suspected discontinuity encountered at r=1.82999971e+00 (|T^5| = 1.15909780e+00) ==> Suspected discontinuity encountered at r=1.83999971e+00 (|T^5| = 1.04989647e+00) ==> Suspected discontinuity encountered at r=1.24399997e+01 (|T^5| = 1.06176787e+01) ----------------------------------------------------------------------------------------------------- DIMER At--Pb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.95999977e+00 -1.08984191e+00 34 68 none Cutoff separation: 1.05482500e+01 -2.14800335e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -2.14800335e-12 yes 1st-Deriv 6.05681104e-04 ** NO ** 2nd-Deriv -4.01772086e-04 ** NO ** 3rd-Deriv 3.04504412e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.48000,10.54825] at 907 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtPb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtPb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtPb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtPb.dat") ==> Suspected discontinuity encountered at r=1.49999988e+00 (|T^5| = 7.06631975e+00) ==> Suspected discontinuity encountered at r=1.50999988e+00 (|T^5| = 6.20777503e+00) ==> Suspected discontinuity encountered at r=1.51999988e+00 (|T^5| = 5.42089753e+00) ==> Suspected discontinuity encountered at r=1.52999988e+00 (|T^5| = 4.78150621e+00) ==> Suspected discontinuity encountered at r=1.53999988e+00 (|T^5| = 4.16858677e+00) ==> Suspected discontinuity encountered at r=1.54999988e+00 (|T^5| = 3.69664253e+00) ==> Suspected discontinuity encountered at r=1.55999988e+00 (|T^5| = 3.22505101e+00) ==> Suspected discontinuity encountered at r=1.56999988e+00 (|T^5| = 2.85134994e+00) ==> Suspected discontinuity encountered at r=1.57999988e+00 (|T^5| = 2.51157775e+00) ==> Suspected discontinuity encountered at r=1.58999988e+00 (|T^5| = 2.21411662e+00) ==> Suspected discontinuity encountered at r=1.59999988e+00 (|T^5| = 1.94664423e+00) ==> Suspected discontinuity encountered at r=1.60999988e+00 (|T^5| = 1.73360169e+00) ==> Suspected discontinuity encountered at r=1.61999988e+00 (|T^5| = 1.51642472e+00) ==> Suspected discontinuity encountered at r=1.62999988e+00 (|T^5| = 1.35402800e+00) ==> Suspected discontinuity encountered at r=1.63999988e+00 (|T^5| = 1.18893321e+00) ==> Suspected discontinuity encountered at r=1.64999988e+00 (|T^5| = 1.05907991e+00) ----------------------------------------------------------------------------------------------------- DIMER At--Pd ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.89000304e+00 -1.37684144e+00 34 68 none Cutoff separation: 1.02987950e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 7.83721678e-04 ** NO ** 2nd-Deriv -5.32478485e-04 ** NO ** 3rd-Deriv 4.13062514e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.44500,10.29880] at 886 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtPd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtPd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtPd.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtPd.dat") ==> Suspected discontinuity encountered at r=1.46500152e+00 (|T^5| = 1.07429783e+01) ==> Suspected discontinuity encountered at r=1.47500152e+00 (|T^5| = 9.38502285e+00) ==> Suspected discontinuity encountered at r=1.48500152e+00 (|T^5| = 8.18277622e+00) ==> Suspected discontinuity encountered at r=1.49500152e+00 (|T^5| = 7.17825799e+00) ==> Suspected discontinuity encountered at r=1.50500152e+00 (|T^5| = 6.27371303e+00) ==> Suspected discontinuity encountered at r=1.51500152e+00 (|T^5| = 5.50279267e+00) ==> Suspected discontinuity encountered at r=1.52500152e+00 (|T^5| = 4.81882589e+00) ==> Suspected discontinuity encountered at r=1.53500152e+00 (|T^5| = 4.23112124e+00) ==> Suspected discontinuity encountered at r=1.54500152e+00 (|T^5| = 3.73120400e+00) ==> Suspected discontinuity encountered at r=1.55500152e+00 (|T^5| = 3.25993052e+00) ==> Suspected discontinuity encountered at r=1.56500152e+00 (|T^5| = 2.87880252e+00) ==> Suspected discontinuity encountered at r=1.57500152e+00 (|T^5| = 2.53774663e+00) ==> Suspected discontinuity encountered at r=1.58500152e+00 (|T^5| = 2.23360219e+00) ==> Suspected discontinuity encountered at r=1.59500152e+00 (|T^5| = 1.96560592e+00) ==> Suspected discontinuity encountered at r=1.60500152e+00 (|T^5| = 1.74719036e+00) ==> Suspected discontinuity encountered at r=1.61500152e+00 (|T^5| = 1.52895520e+00) ==> Suspected discontinuity encountered at r=1.62500152e+00 (|T^5| = 1.36172670e+00) ==> Suspected discontinuity encountered at r=1.63500152e+00 (|T^5| = 1.20393105e+00) ==> Suspected discontinuity encountered at r=1.64500152e+00 (|T^5| = 1.06113324e+00) ----------------------------------------------------------------------------------------------------- DIMER At--Pm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.49000390e+00 -2.11705552e+00 33 66 none Cutoff separation: 1.24369500e+01 -3.75159062e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -3.75159062e-12 yes 1st-Deriv 9.97892732e-04 ** NO ** 2nd-Deriv -5.61417723e-04 ** NO ** 3rd-Deriv 3.60883038e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.74500,12.43695] at 1070 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtPm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtPm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtPm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtPm.dat") ==> Suspected discontinuity encountered at r=1.76500195e+00 (|T^5| = 3.90669754e+00) ==> Suspected discontinuity encountered at r=1.77500195e+00 (|T^5| = 3.42256101e+00) ==> Suspected discontinuity encountered at r=1.78500195e+00 (|T^5| = 3.10577996e+00) ==> Suspected discontinuity encountered at r=1.79500195e+00 (|T^5| = 2.76461061e+00) ==> Suspected discontinuity encountered at r=1.80500195e+00 (|T^5| = 2.45528519e+00) ==> Suspected discontinuity encountered at r=1.81500195e+00 (|T^5| = 2.22829050e+00) ==> Suspected discontinuity encountered at r=1.82500195e+00 (|T^5| = 1.99110789e+00) ==> Suspected discontinuity encountered at r=1.83500195e+00 (|T^5| = 1.75357253e+00) ==> Suspected discontinuity encountered at r=1.84500195e+00 (|T^5| = 1.62672870e+00) ==> Suspected discontinuity encountered at r=1.85500195e+00 (|T^5| = 1.41399097e+00) ==> Suspected discontinuity encountered at r=1.86500195e+00 (|T^5| = 1.29222902e+00) ==> Suspected discontinuity encountered at r=1.87500195e+00 (|T^5| = 1.16349500e+00) ==> Suspected discontinuity encountered at r=1.88500195e+00 (|T^5| = 1.02541373e+00) ==> Suspected discontinuity encountered at r=1.24050019e+01 (|T^5| = 1.33129098e+01) ----------------------------------------------------------------------------------------------------- DIMER At--Po ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.90000417e+00 -1.62066418e+00 34 68 none Cutoff separation: 1.03344350e+01 -3.79241105e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -3.79241105e-12 yes 1st-Deriv 9.19329001e-04 ** NO ** 2nd-Deriv -6.22444122e-04 ** NO ** 3rd-Deriv 4.81512848e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.45000,10.33443] at 889 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtPo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtPo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtPo.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtPo.dat") ==> Suspected discontinuity encountered at r=1.47000209e+00 (|T^5| = 1.22909784e+01) ==> Suspected discontinuity encountered at r=1.48000209e+00 (|T^5| = 1.07730029e+01) ==> Suspected discontinuity encountered at r=1.49000209e+00 (|T^5| = 9.38478462e+00) ==> Suspected discontinuity encountered at r=1.50000209e+00 (|T^5| = 8.24895939e+00) ==> Suspected discontinuity encountered at r=1.51000209e+00 (|T^5| = 7.18304583e+00) ==> Suspected discontinuity encountered at r=1.52000209e+00 (|T^5| = 6.34946262e+00) ==> Suspected discontinuity encountered at r=1.53000209e+00 (|T^5| = 5.51772054e+00) ==> Suspected discontinuity encountered at r=1.54000209e+00 (|T^5| = 4.87821820e+00) ==> Suspected discontinuity encountered at r=1.55000209e+00 (|T^5| = 4.27734468e+00) ==> Suspected discontinuity encountered at r=1.56000209e+00 (|T^5| = 3.76979813e+00) ==> Suspected discontinuity encountered at r=1.57000209e+00 (|T^5| = 3.30119728e+00) ==> Suspected discontinuity encountered at r=1.58000209e+00 (|T^5| = 2.92841214e+00) ==> Suspected discontinuity encountered at r=1.59000209e+00 (|T^5| = 2.57164776e+00) ==> Suspected discontinuity encountered at r=1.60000209e+00 (|T^5| = 2.26701065e+00) ==> Suspected discontinuity encountered at r=1.61000209e+00 (|T^5| = 2.01166630e+00) ==> Suspected discontinuity encountered at r=1.62000209e+00 (|T^5| = 1.76876106e+00) ==> Suspected discontinuity encountered at r=1.63000209e+00 (|T^5| = 1.56708789e+00) ==> Suspected discontinuity encountered at r=1.64000209e+00 (|T^5| = 1.39162408e+00) ==> Suspected discontinuity encountered at r=1.65000209e+00 (|T^5| = 1.22435742e+00) ==> Suspected discontinuity encountered at r=1.66000209e+00 (|T^5| = 1.09481695e+00) ----------------------------------------------------------------------------------------------------- DIMER At--Pr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.53000283e+00 -1.34045245e+00 33 66 none Cutoff separation: 1.25795000e+01 -1.63357522e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.63357522e-12 yes 1st-Deriv 6.24671134e-04 ** NO ** 2nd-Deriv -3.47459513e-04 ** NO ** 3rd-Deriv 2.20818304e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.76500,12.57950] at 1082 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtPr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtPr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtPr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtPr.dat") ==> Suspected discontinuity encountered at r=1.78500142e+00 (|T^5| = 2.28810218e+00) ==> Suspected discontinuity encountered at r=1.79500142e+00 (|T^5| = 1.96687241e+00) ==> Suspected discontinuity encountered at r=1.80500142e+00 (|T^5| = 1.81388575e+00) ==> Suspected discontinuity encountered at r=1.81500142e+00 (|T^5| = 1.60951956e+00) ==> Suspected discontinuity encountered at r=1.82500142e+00 (|T^5| = 1.42631269e+00) ==> Suspected discontinuity encountered at r=1.83500142e+00 (|T^5| = 1.31287642e+00) ==> Suspected discontinuity encountered at r=1.84500142e+00 (|T^5| = 1.13434333e+00) ==> Suspected discontinuity encountered at r=1.85500142e+00 (|T^5| = 1.06838958e+00) ----------------------------------------------------------------------------------------------------- DIMER At--Pt ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.85999962e+00 -2.08373121e+00 34 68 none Cutoff separation: 1.01918900e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.19852599e-03 ** NO ** 2nd-Deriv -8.22850914e-04 ** NO ** 3rd-Deriv 6.44957937e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.43000,10.19189] at 877 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtPt.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtPt.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtPt.dat") ==> Suspected discontinuity encountered at r=1.44999981e+00 (|T^5| = 1.34759163e+00) ==> Suspected discontinuity encountered at r=1.45999981e+00 (|T^5| = 1.18300826e+00) ==> Suspected discontinuity encountered at r=1.46999981e+00 (|T^5| = 1.03951940e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtPt.dat") ==> Suspected discontinuity encountered at r=1.44999981e+00 (|T^5| = 1.76355042e+01) ==> Suspected discontinuity encountered at r=1.45999981e+00 (|T^5| = 1.53506097e+01) ==> Suspected discontinuity encountered at r=1.46999981e+00 (|T^5| = 1.33976672e+01) ==> Suspected discontinuity encountered at r=1.47999981e+00 (|T^5| = 1.17009828e+01) ==> Suspected discontinuity encountered at r=1.48999981e+00 (|T^5| = 1.02271756e+01) ==> Suspected discontinuity encountered at r=1.49999981e+00 (|T^5| = 8.98028642e+00) ==> Suspected discontinuity encountered at r=1.50999981e+00 (|T^5| = 7.81607880e+00) ==> Suspected discontinuity encountered at r=1.51999981e+00 (|T^5| = 6.89479492e+00) ==> Suspected discontinuity encountered at r=1.52999981e+00 (|T^5| = 6.02392210e+00) ==> Suspected discontinuity encountered at r=1.53999981e+00 (|T^5| = 5.30220775e+00) ==> Suspected discontinuity encountered at r=1.54999981e+00 (|T^5| = 4.65765852e+00) ==> Suspected discontinuity encountered at r=1.55999981e+00 (|T^5| = 4.08876174e+00) ==> Suspected discontinuity encountered at r=1.56999981e+00 (|T^5| = 3.61273164e+00) ==> Suspected discontinuity encountered at r=1.57999981e+00 (|T^5| = 3.17450117e+00) ==> Suspected discontinuity encountered at r=1.58999981e+00 (|T^5| = 2.79870456e+00) ==> Suspected discontinuity encountered at r=1.59999981e+00 (|T^5| = 2.47488488e+00) ==> Suspected discontinuity encountered at r=1.60999981e+00 (|T^5| = 2.17671945e+00) ==> Suspected discontinuity encountered at r=1.61999981e+00 (|T^5| = 1.93992045e+00) ==> Suspected discontinuity encountered at r=1.62999981e+00 (|T^5| = 1.69386611e+00) ==> Suspected discontinuity encountered at r=1.63999981e+00 (|T^5| = 1.51832019e+00) ==> Suspected discontinuity encountered at r=1.64999981e+00 (|T^5| = 1.33312805e+00) ==> Suspected discontinuity encountered at r=1.65999981e+00 (|T^5| = 1.19034701e+00) ==> Suspected discontinuity encountered at r=1.66999981e+00 (|T^5| = 1.04526283e+00) ==> Suspected discontinuity encountered at r=1.01599998e+01 (|T^5| = 1.93113748e+01) ----------------------------------------------------------------------------------------------------- DIMER At--Pu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.37000148e+00 -8.05305954e-01 33 66 none Cutoff separation: 1.20093000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.93107056e-04 ** NO ** 2nd-Deriv -2.29043562e-04 ** NO ** 3rd-Deriv 1.52425168e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.68500,12.00930] at 1033 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtPu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtPu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtPu.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtPu.dat") ==> Suspected discontinuity encountered at r=1.70500074e+00 (|T^5| = 1.95922997e+00) ==> Suspected discontinuity encountered at r=1.71500074e+00 (|T^5| = 1.68686352e+00) ==> Suspected discontinuity encountered at r=1.72500074e+00 (|T^5| = 1.53150280e+00) ==> Suspected discontinuity encountered at r=1.73500074e+00 (|T^5| = 1.36199584e+00) ==> Suspected discontinuity encountered at r=1.74500074e+00 (|T^5| = 1.21259081e+00) ==> Suspected discontinuity encountered at r=1.75500074e+00 (|T^5| = 1.08617882e+00) ----------------------------------------------------------------------------------------------------- DIMER At--Ra ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.71000085e+00 -1.53768725e+00 35 70 none Cutoff separation: 1.32209500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 6.81815113e-04 ** NO ** 2nd-Deriv -3.60854012e-04 ** NO ** 3rd-Deriv 2.18121819e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.85500,13.22095] at 1137 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtRa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtRa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtRa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtRa.dat") ==> Suspected discontinuity encountered at r=1.87500042e+00 (|T^5| = 1.74722633e+00) ==> Suspected discontinuity encountered at r=1.88500042e+00 (|T^5| = 1.58227945e+00) ==> Suspected discontinuity encountered at r=1.89500042e+00 (|T^5| = 1.41310834e+00) ==> Suspected discontinuity encountered at r=1.90500042e+00 (|T^5| = 1.27081057e+00) ==> Suspected discontinuity encountered at r=1.91500042e+00 (|T^5| = 1.15649761e+00) ==> Suspected discontinuity encountered at r=1.92500042e+00 (|T^5| = 1.03347356e+00) ----------------------------------------------------------------------------------------------------- DIMER At--Rb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.69999971e+00 -8.04666284e-01 34 68 none Cutoff separation: 1.31853000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.57757747e-04 ** NO ** 2nd-Deriv -1.89856482e-04 ** NO ** 3rd-Deriv 1.15072460e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.85000,13.18530] at 1134 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtRb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtRb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtRb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtRb.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER At--Re ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.00999985e+00 -2.47741264e+00 34 68 none Cutoff separation: 1.07264500e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.35393652e-03 ** NO ** 2nd-Deriv -8.83225149e-04 ** NO ** 3rd-Deriv 6.58072831e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.50500,10.72645] at 923 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtRe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtRe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtRe.dat") ==> Suspected discontinuity encountered at r=1.52499992e+00 (|T^5| = 1.13819957e+00) ==> Suspected discontinuity encountered at r=1.53499992e+00 (|T^5| = 1.00561071e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtRe.dat") ==> Suspected discontinuity encountered at r=1.52499992e+00 (|T^5| = 1.41352855e+01) ==> Suspected discontinuity encountered at r=1.53499992e+00 (|T^5| = 1.24176317e+01) ==> Suspected discontinuity encountered at r=1.54499992e+00 (|T^5| = 1.08950025e+01) ==> Suspected discontinuity encountered at r=1.55499992e+00 (|T^5| = 9.62819176e+00) ==> Suspected discontinuity encountered at r=1.56499992e+00 (|T^5| = 8.38853986e+00) ==> Suspected discontinuity encountered at r=1.57499992e+00 (|T^5| = 7.46409878e+00) ==> Suspected discontinuity encountered at r=1.58499992e+00 (|T^5| = 6.53612581e+00) ==> Suspected discontinuity encountered at r=1.59499992e+00 (|T^5| = 5.78956790e+00) ==> Suspected discontinuity encountered at r=1.60499992e+00 (|T^5| = 5.09596069e+00) ==> Suspected discontinuity encountered at r=1.61499992e+00 (|T^5| = 4.49279271e+00) ==> Suspected discontinuity encountered at r=1.62499992e+00 (|T^5| = 4.00464384e+00) ==> Suspected discontinuity encountered at r=1.63499992e+00 (|T^5| = 3.51561604e+00) ==> Suspected discontinuity encountered at r=1.64499992e+00 (|T^5| = 3.11973595e+00) ==> Suspected discontinuity encountered at r=1.65499992e+00 (|T^5| = 2.77008509e+00) ==> Suspected discontinuity encountered at r=1.66499992e+00 (|T^5| = 2.44613126e+00) ==> Suspected discontinuity encountered at r=1.67499992e+00 (|T^5| = 2.18625002e+00) ==> Suspected discontinuity encountered at r=1.68499992e+00 (|T^5| = 1.92105822e+00) ==> Suspected discontinuity encountered at r=1.69499992e+00 (|T^5| = 1.72001307e+00) ==> Suspected discontinuity encountered at r=1.70499992e+00 (|T^5| = 1.54155322e+00) ==> Suspected discontinuity encountered at r=1.71499992e+00 (|T^5| = 1.35005137e+00) ==> Suspected discontinuity encountered at r=1.72499992e+00 (|T^5| = 1.20027010e+00) ==> Suspected discontinuity encountered at r=1.73499992e+00 (|T^5| = 1.08720832e+00) ==> Suspected discontinuity encountered at r=1.06949999e+01 (|T^5| = 1.57908835e+01) ----------------------------------------------------------------------------------------------------- DIMER At--Rf ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.07000105e+00 -2.04510883e+00 34 68 none Cutoff separation: 1.09402500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.09584762e-03 ** NO ** 2nd-Deriv -7.00875249e-04 ** NO ** 3rd-Deriv 5.12090832e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.53500,10.94025] at 941 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtRf.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtRf.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtRf.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtRf.dat") ==> Suspected discontinuity encountered at r=1.55500053e+00 (|T^5| = 9.99989906e+00) ==> Suspected discontinuity encountered at r=1.56500053e+00 (|T^5| = 8.85646649e+00) ==> Suspected discontinuity encountered at r=1.57500053e+00 (|T^5| = 7.75725780e+00) ==> Suspected discontinuity encountered at r=1.58500053e+00 (|T^5| = 6.87456573e+00) ==> Suspected discontinuity encountered at r=1.59500053e+00 (|T^5| = 6.01840568e+00) ==> Suspected discontinuity encountered at r=1.60500053e+00 (|T^5| = 5.34887643e+00) ==> Suspected discontinuity encountered at r=1.61500053e+00 (|T^5| = 4.72065211e+00) ==> Suspected discontinuity encountered at r=1.62500053e+00 (|T^5| = 4.16230013e+00) ==> Suspected discontinuity encountered at r=1.63500053e+00 (|T^5| = 3.68009327e+00) ==> Suspected discontinuity encountered at r=1.64500053e+00 (|T^5| = 3.27930044e+00) ==> Suspected discontinuity encountered at r=1.65500053e+00 (|T^5| = 2.88421139e+00) ==> Suspected discontinuity encountered at r=1.66500053e+00 (|T^5| = 2.57357099e+00) ==> Suspected discontinuity encountered at r=1.67500053e+00 (|T^5| = 2.26555117e+00) ==> Suspected discontinuity encountered at r=1.68500053e+00 (|T^5| = 2.03663012e+00) ==> Suspected discontinuity encountered at r=1.69500053e+00 (|T^5| = 1.77453543e+00) ==> Suspected discontinuity encountered at r=1.70500053e+00 (|T^5| = 1.63171705e+00) ==> Suspected discontinuity encountered at r=1.71500053e+00 (|T^5| = 1.40001617e+00) ==> Suspected discontinuity encountered at r=1.72500053e+00 (|T^5| = 1.26337274e+00) ==> Suspected discontinuity encountered at r=1.73500053e+00 (|T^5| = 1.13489806e+00) ==> Suspected discontinuity encountered at r=1.74500053e+00 (|T^5| = 1.00317301e+00) ----------------------------------------------------------------------------------------------------- DIMER At--Rg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.70999941e+00 -1.69395563e+00 32 64 none Cutoff separation: 9.65734999e+00 -6.21163039e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -6.21163039e-12 yes 1st-Deriv 1.02826432e-03 ** NO ** 2nd-Deriv -7.45011443e-04 ** NO ** 3rd-Deriv 6.16735875e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.35500,9.65735] at 831 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtRg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtRg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtRg.dat") ==> Suspected discontinuity encountered at r=1.37499970e+00 (|T^5| = 1.56938283e+00) ==> Suspected discontinuity encountered at r=1.38499970e+00 (|T^5| = 1.36804617e+00) ==> Suspected discontinuity encountered at r=1.39499970e+00 (|T^5| = 1.19375500e+00) ==> Suspected discontinuity encountered at r=1.40499970e+00 (|T^5| = 1.04264836e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtRg.dat") ==> Suspected discontinuity encountered at r=1.37499970e+00 (|T^5| = 2.15963266e+01) ==> Suspected discontinuity encountered at r=1.38499970e+00 (|T^5| = 1.87134521e+01) ==> Suspected discontinuity encountered at r=1.39499970e+00 (|T^5| = 1.62315531e+01) ==> Suspected discontinuity encountered at r=1.40499970e+00 (|T^5| = 1.40474715e+01) ==> Suspected discontinuity encountered at r=1.41499970e+00 (|T^5| = 1.22072907e+01) ==> Suspected discontinuity encountered at r=1.42499970e+00 (|T^5| = 1.06062335e+01) ==> Suspected discontinuity encountered at r=1.43499970e+00 (|T^5| = 9.23182595e+00) ==> Suspected discontinuity encountered at r=1.44499970e+00 (|T^5| = 8.02649382e+00) ==> Suspected discontinuity encountered at r=1.45499970e+00 (|T^5| = 7.00290057e+00) ==> Suspected discontinuity encountered at r=1.46499970e+00 (|T^5| = 6.10442021e+00) ==> Suspected discontinuity encountered at r=1.47499970e+00 (|T^5| = 5.33682242e+00) ==> Suspected discontinuity encountered at r=1.48499970e+00 (|T^5| = 4.65459731e+00) ==> Suspected discontinuity encountered at r=1.49499970e+00 (|T^5| = 4.07684766e+00) ==> Suspected discontinuity encountered at r=1.50499970e+00 (|T^5| = 3.56961335e+00) ==> Suspected discontinuity encountered at r=1.51499970e+00 (|T^5| = 3.12506271e+00) ==> Suspected discontinuity encountered at r=1.52499970e+00 (|T^5| = 2.74340851e+00) ==> Suspected discontinuity encountered at r=1.53499970e+00 (|T^5| = 2.40573649e+00) ==> Suspected discontinuity encountered at r=1.54499970e+00 (|T^5| = 2.11417458e+00) ==> Suspected discontinuity encountered at r=1.55499970e+00 (|T^5| = 1.86114203e+00) ==> Suspected discontinuity encountered at r=1.56499970e+00 (|T^5| = 1.63240139e+00) ==> Suspected discontinuity encountered at r=1.57499970e+00 (|T^5| = 1.44438570e+00) ==> Suspected discontinuity encountered at r=1.58499970e+00 (|T^5| = 1.26738030e+00) ==> Suspected discontinuity encountered at r=1.59499970e+00 (|T^5| = 1.12082565e+00) ==> Suspected discontinuity encountered at r=9.62499970e+00 (|T^5| = 2.19186625e+01) ----------------------------------------------------------------------------------------------------- DIMER At--Rh ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.92000084e+00 -1.82390209e+00 34 68 none Cutoff separation: 1.04057000e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.02752725e-03 ** NO ** 2nd-Deriv -6.91034876e-04 ** NO ** 3rd-Deriv 5.30546574e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.46000,10.40570] at 895 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtRh.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtRh.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtRh.dat") ==> Suspected discontinuity encountered at r=1.48000042e+00 (|T^5| = 1.02670613e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtRh.dat") ==> Suspected discontinuity encountered at r=1.48000042e+00 (|T^5| = 1.31131726e+01) ==> Suspected discontinuity encountered at r=1.49000042e+00 (|T^5| = 1.15179764e+01) ==> Suspected discontinuity encountered at r=1.50000042e+00 (|T^5| = 1.00317902e+01) ==> Suspected discontinuity encountered at r=1.51000042e+00 (|T^5| = 8.84098813e+00) ==> Suspected discontinuity encountered at r=1.52000042e+00 (|T^5| = 7.69413005e+00) ==> Suspected discontinuity encountered at r=1.53000042e+00 (|T^5| = 6.79458341e+00) ==> Suspected discontinuity encountered at r=1.54000042e+00 (|T^5| = 5.93506957e+00) ==> Suspected discontinuity encountered at r=1.55000042e+00 (|T^5| = 5.24218169e+00) ==> Suspected discontinuity encountered at r=1.56000042e+00 (|T^5| = 4.59466261e+00) ==> Suspected discontinuity encountered at r=1.57000042e+00 (|T^5| = 4.04791247e+00) ==> Suspected discontinuity encountered at r=1.58000042e+00 (|T^5| = 3.56802319e+00) ==> Suspected discontinuity encountered at r=1.59000042e+00 (|T^5| = 3.14658600e+00) ==> Suspected discontinuity encountered at r=1.60000042e+00 (|T^5| = 2.77521987e+00) ==> Suspected discontinuity encountered at r=1.61000042e+00 (|T^5| = 2.45430875e+00) ==> Suspected discontinuity encountered at r=1.62000042e+00 (|T^5| = 2.16086639e+00) ==> Suspected discontinuity encountered at r=1.63000042e+00 (|T^5| = 1.91909104e+00) ==> Suspected discontinuity encountered at r=1.64000042e+00 (|T^5| = 1.70043262e+00) ==> Suspected discontinuity encountered at r=1.65000042e+00 (|T^5| = 1.49149211e+00) ==> Suspected discontinuity encountered at r=1.66000042e+00 (|T^5| = 1.34308537e+00) ==> Suspected discontinuity encountered at r=1.67000042e+00 (|T^5| = 1.17296797e+00) ==> Suspected discontinuity encountered at r=1.68000042e+00 (|T^5| = 1.05450718e+00) ----------------------------------------------------------------------------------------------------- DIMER At--Rn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.00000432e+00 -1.72417405e-01 34 68 none Cutoff separation: 1.06908000e+01 -8.32888066e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -8.32888066e-13 yes 1st-Deriv 9.45440726e-05 ** NO ** 2nd-Deriv -6.18785673e-05 ** NO ** 3rd-Deriv 4.62726398e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.50000,10.69080] at 920 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtRn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtRn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtRn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtRn.dat") ==> Suspected discontinuity encountered at r=1.52000216e+00 (|T^5| = 1.00702143e+00) ----------------------------------------------------------------------------------------------------- DIMER At--Ru ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.95999976e+00 -1.64698054e+00 34 68 none Cutoff separation: 1.05482500e+01 -7.33784886e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -7.33784886e-12 yes 1st-Deriv 9.15311644e-04 ** NO ** 2nd-Deriv -6.07162196e-04 ** NO ** 3rd-Deriv 4.60170262e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.48000,10.54825] at 907 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtRu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtRu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtRu.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtRu.dat") ==> Suspected discontinuity encountered at r=1.49999988e+00 (|T^5| = 1.06796285e+01) ==> Suspected discontinuity encountered at r=1.50999988e+00 (|T^5| = 9.37778558e+00) ==> Suspected discontinuity encountered at r=1.51999988e+00 (|T^5| = 8.20547103e+00) ==> Suspected discontinuity encountered at r=1.52999988e+00 (|T^5| = 7.20979063e+00) ==> Suspected discontinuity encountered at r=1.53999988e+00 (|T^5| = 6.31387072e+00) ==> Suspected discontinuity encountered at r=1.54999988e+00 (|T^5| = 5.56929734e+00) ==> Suspected discontinuity encountered at r=1.55999988e+00 (|T^5| = 4.89281069e+00) ==> Suspected discontinuity encountered at r=1.56999988e+00 (|T^5| = 4.30062005e+00) ==> Suspected discontinuity encountered at r=1.57999988e+00 (|T^5| = 3.78866383e+00) ==> Suspected discontinuity encountered at r=1.58999988e+00 (|T^5| = 3.35469846e+00) ==> Suspected discontinuity encountered at r=1.59999988e+00 (|T^5| = 2.94461677e+00) ==> Suspected discontinuity encountered at r=1.60999988e+00 (|T^5| = 2.60565065e+00) ==> Suspected discontinuity encountered at r=1.61999988e+00 (|T^5| = 2.31028622e+00) ==> Suspected discontinuity encountered at r=1.62999988e+00 (|T^5| = 2.02823522e+00) ==> Suspected discontinuity encountered at r=1.63999988e+00 (|T^5| = 1.81042681e+00) ==> Suspected discontinuity encountered at r=1.64999988e+00 (|T^5| = 1.59338052e+00) ==> Suspected discontinuity encountered at r=1.65999988e+00 (|T^5| = 1.41847067e+00) ==> Suspected discontinuity encountered at r=1.66999988e+00 (|T^5| = 1.25397031e+00) ==> Suspected discontinuity encountered at r=1.67999988e+00 (|T^5| = 1.11532080e+00) ----------------------------------------------------------------------------------------------------- DIMER At--S ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.55000367e+00 -2.45795765e+00 32 64 none Cutoff separation: 9.08717501e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.58565999e-03 ** NO ** 2nd-Deriv -1.22097466e-03 ** NO ** 3rd-Deriv 1.07351494e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.27500,9.08718] at 782 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtS.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtS.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtS.dat") ==> Suspected discontinuity encountered at r=1.29500184e+00 (|T^5| = 3.41390993e+00) ==> Suspected discontinuity encountered at r=1.30500184e+00 (|T^5| = 2.95103079e+00) ==> Suspected discontinuity encountered at r=1.31500184e+00 (|T^5| = 2.55369893e+00) ==> Suspected discontinuity encountered at r=1.32500184e+00 (|T^5| = 2.21232403e+00) ==> Suspected discontinuity encountered at r=1.33500184e+00 (|T^5| = 1.91862243e+00) ==> Suspected discontinuity encountered at r=1.34500184e+00 (|T^5| = 1.66566224e+00) ==> Suspected discontinuity encountered at r=1.35500184e+00 (|T^5| = 1.44758042e+00) ==> Suspected discontinuity encountered at r=1.36500184e+00 (|T^5| = 1.25933745e+00) ==> Suspected discontinuity encountered at r=1.37500184e+00 (|T^5| = 1.09667811e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtS.dat") ==> Suspected discontinuity encountered at r=1.29500184e+00 (|T^5| = 4.99249253e+01) ==> Suspected discontinuity encountered at r=1.30500184e+00 (|T^5| = 4.28446491e+01) ==> Suspected discontinuity encountered at r=1.31500184e+00 (|T^5| = 3.67859585e+01) ==> Suspected discontinuity encountered at r=1.32500184e+00 (|T^5| = 3.16246705e+01) ==> Suspected discontinuity encountered at r=1.33500184e+00 (|T^5| = 2.72359774e+01) ==> Suspected discontinuity encountered at r=1.34500184e+00 (|T^5| = 2.34481832e+01) ==> Suspected discontinuity encountered at r=1.35500184e+00 (|T^5| = 2.02565603e+01) ==> Suspected discontinuity encountered at r=1.36500184e+00 (|T^5| = 1.74684434e+01) ==> Suspected discontinuity encountered at r=1.37500184e+00 (|T^5| = 1.51176964e+01) ==> Suspected discontinuity encountered at r=1.38500184e+00 (|T^5| = 1.30717243e+01) ==> Suspected discontinuity encountered at r=1.39500184e+00 (|T^5| = 1.13461578e+01) ==> Suspected discontinuity encountered at r=1.40500184e+00 (|T^5| = 9.80567479e+00) ==> Suspected discontinuity encountered at r=1.41500184e+00 (|T^5| = 8.54557397e+00) ==> Suspected discontinuity encountered at r=1.42500184e+00 (|T^5| = 7.40589765e+00) ==> Suspected discontinuity encountered at r=1.43500184e+00 (|T^5| = 6.45039230e+00) ==> Suspected discontinuity encountered at r=1.44500184e+00 (|T^5| = 5.60890339e+00) ==> Suspected discontinuity encountered at r=1.45500184e+00 (|T^5| = 4.89683063e+00) ==> Suspected discontinuity encountered at r=1.46500184e+00 (|T^5| = 4.26652001e+00) ==> Suspected discontinuity encountered at r=1.47500184e+00 (|T^5| = 3.72205276e+00) ==> Suspected discontinuity encountered at r=1.48500184e+00 (|T^5| = 3.26012250e+00) ==> Suspected discontinuity encountered at r=1.49500184e+00 (|T^5| = 2.84720395e+00) ==> Suspected discontinuity encountered at r=1.50500184e+00 (|T^5| = 2.48846256e+00) ==> Suspected discontinuity encountered at r=1.51500184e+00 (|T^5| = 2.19339882e+00) ==> Suspected discontinuity encountered at r=1.52500184e+00 (|T^5| = 1.90848957e+00) ==> Suspected discontinuity encountered at r=1.53500184e+00 (|T^5| = 1.68581410e+00) ==> Suspected discontinuity encountered at r=1.54500184e+00 (|T^5| = 1.47429696e+00) ==> Suspected discontinuity encountered at r=1.55500184e+00 (|T^5| = 1.30236678e+00) ==> Suspected discontinuity encountered at r=1.56500184e+00 (|T^5| = 1.13978849e+00) ==> Suspected discontinuity encountered at r=1.57500184e+00 (|T^5| = 1.00876830e+00) ==> Suspected discontinuity encountered at r=9.05500184e+00 (|T^5| = 3.35318717e+01) ----------------------------------------------------------------------------------------------------- DIMER At--Sb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.89000304e+00 -2.06646612e+00 34 68 none Cutoff separation: 1.02987950e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.17626783e-03 ** NO ** 2nd-Deriv -7.99183343e-04 ** NO ** 3rd-Deriv 6.19954966e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.44500,10.29880] at 886 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtSb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtSb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtSb.dat") ==> Suspected discontinuity encountered at r=1.46500152e+00 (|T^5| = 1.24635335e+00) ==> Suspected discontinuity encountered at r=1.47500152e+00 (|T^5| = 1.09569707e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtSb.dat") ==> Suspected discontinuity encountered at r=1.46500152e+00 (|T^5| = 1.61297411e+01) ==> Suspected discontinuity encountered at r=1.47500152e+00 (|T^5| = 1.40841274e+01) ==> Suspected discontinuity encountered at r=1.48500152e+00 (|T^5| = 1.22803342e+01) ==> Suspected discontinuity encountered at r=1.49500152e+00 (|T^5| = 1.07735117e+01) ==> Suspected discontinuity encountered at r=1.50500152e+00 (|T^5| = 9.41756858e+00) ==> Suspected discontinuity encountered at r=1.51500152e+00 (|T^5| = 8.25752892e+00) ==> Suspected discontinuity encountered at r=1.52500152e+00 (|T^5| = 7.23440983e+00) ==> Suspected discontinuity encountered at r=1.53500152e+00 (|T^5| = 6.34804015e+00) ==> Suspected discontinuity encountered at r=1.54500152e+00 (|T^5| = 5.60094101e+00) ==> Suspected discontinuity encountered at r=1.55500152e+00 (|T^5| = 4.89396718e+00) ==> Suspected discontinuity encountered at r=1.56500152e+00 (|T^5| = 4.31826103e+00) ==> Suspected discontinuity encountered at r=1.57500152e+00 (|T^5| = 3.81171946e+00) ==> Suspected discontinuity encountered at r=1.58500152e+00 (|T^5| = 3.35022172e+00) ==> Suspected discontinuity encountered at r=1.59500152e+00 (|T^5| = 2.95063626e+00) ==> Suspected discontinuity encountered at r=1.60500152e+00 (|T^5| = 2.62244855e+00) ==> Suspected discontinuity encountered at r=1.61500152e+00 (|T^5| = 2.29509930e+00) ==> Suspected discontinuity encountered at r=1.62500152e+00 (|T^5| = 2.04407903e+00) ==> Suspected discontinuity encountered at r=1.63500152e+00 (|T^5| = 1.80496937e+00) ==> Suspected discontinuity encountered at r=1.64500152e+00 (|T^5| = 1.59484925e+00) ==> Suspected discontinuity encountered at r=1.65500152e+00 (|T^5| = 1.41841168e+00) ==> Suspected discontinuity encountered at r=1.66500152e+00 (|T^5| = 1.25208524e+00) ==> Suspected discontinuity encountered at r=1.67500152e+00 (|T^5| = 1.11509471e+00) ==> Suspected discontinuity encountered at r=1.02650015e+01 (|T^5| = 1.41373988e+00) ----------------------------------------------------------------------------------------------------- DIMER At--Sc ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.20000460e+00 -1.51083550e+00 34 68 none Cutoff separation: 1.14035000e+01 -2.01376134e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.01376134e-12 yes 1st-Deriv 7.76688707e-04 ** NO ** 2nd-Deriv -4.76568101e-04 ** NO ** 3rd-Deriv 3.34103512e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.60000,11.40350] at 981 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtSc.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtSc.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtSc.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtSc.dat") ==> Suspected discontinuity encountered at r=1.62000230e+00 (|T^5| = 5.38178530e+00) ==> Suspected discontinuity encountered at r=1.63000230e+00 (|T^5| = 4.77264062e+00) ==> Suspected discontinuity encountered at r=1.64000230e+00 (|T^5| = 4.20805289e+00) ==> Suspected discontinuity encountered at r=1.65000230e+00 (|T^5| = 3.74683155e+00) ==> Suspected discontinuity encountered at r=1.66000230e+00 (|T^5| = 3.29705013e+00) ==> Suspected discontinuity encountered at r=1.67000230e+00 (|T^5| = 2.95066518e+00) ==> Suspected discontinuity encountered at r=1.68000230e+00 (|T^5| = 2.60479370e+00) ==> Suspected discontinuity encountered at r=1.69000230e+00 (|T^5| = 2.30289560e+00) ==> Suspected discontinuity encountered at r=1.70000230e+00 (|T^5| = 2.07091709e+00) ==> Suspected discontinuity encountered at r=1.71000230e+00 (|T^5| = 1.86098956e+00) ==> Suspected discontinuity encountered at r=1.72000230e+00 (|T^5| = 1.57638397e+00) ==> Suspected discontinuity encountered at r=1.73000230e+00 (|T^5| = 1.47972192e+00) ==> Suspected discontinuity encountered at r=1.74000230e+00 (|T^5| = 1.29910417e+00) ==> Suspected discontinuity encountered at r=1.75000230e+00 (|T^5| = 1.14200493e+00) ==> Suspected discontinuity encountered at r=1.76000230e+00 (|T^5| = 1.03816003e+00) ==> Suspected discontinuity encountered at r=1.13700023e+01 (|T^5| = 5.17215285e+00) ----------------------------------------------------------------------------------------------------- DIMER At--Se ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.70000389e+00 -2.16402765e+00 32 64 none Cutoff separation: 9.62171500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.31848403e-03 ** NO ** 2nd-Deriv -9.58892150e-04 ** NO ** 3rd-Deriv 7.96344731e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.35000,9.62172] at 828 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtSe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtSe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtSe.dat") ==> Suspected discontinuity encountered at r=1.37000194e+00 (|T^5| = 2.05485685e+00) ==> Suspected discontinuity encountered at r=1.38000194e+00 (|T^5| = 1.79036639e+00) ==> Suspected discontinuity encountered at r=1.39000194e+00 (|T^5| = 1.56149144e+00) ==> Suspected discontinuity encountered at r=1.40000194e+00 (|T^5| = 1.36315854e+00) ==> Suspected discontinuity encountered at r=1.41000194e+00 (|T^5| = 1.19122690e+00) ==> Suspected discontinuity encountered at r=1.42000194e+00 (|T^5| = 1.04190485e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtSe.dat") ==> Suspected discontinuity encountered at r=1.37000194e+00 (|T^5| = 2.84204974e+01) ==> Suspected discontinuity encountered at r=1.38000194e+00 (|T^5| = 2.45478591e+01) ==> Suspected discontinuity encountered at r=1.39000194e+00 (|T^5| = 2.13279487e+01) ==> Suspected discontinuity encountered at r=1.40000194e+00 (|T^5| = 1.84171983e+01) ==> Suspected discontinuity encountered at r=1.41000194e+00 (|T^5| = 1.60142455e+01) ==> Suspected discontinuity encountered at r=1.42000194e+00 (|T^5| = 1.39173603e+01) ==> Suspected discontinuity encountered at r=1.43000194e+00 (|T^5| = 1.20577090e+01) ==> Suspected discontinuity encountered at r=1.44000194e+00 (|T^5| = 1.05535742e+01) ==> Suspected discontinuity encountered at r=1.45000194e+00 (|T^5| = 9.13289120e+00) ==> Suspected discontinuity encountered at r=1.46000194e+00 (|T^5| = 8.00848970e+00) ==> Suspected discontinuity encountered at r=1.47000194e+00 (|T^5| = 6.96150313e+00) ==> Suspected discontinuity encountered at r=1.48000194e+00 (|T^5| = 6.09763860e+00) ==> Suspected discontinuity encountered at r=1.49000194e+00 (|T^5| = 5.31740392e+00) ==> Suspected discontinuity encountered at r=1.50000194e+00 (|T^5| = 4.66617717e+00) ==> Suspected discontinuity encountered at r=1.51000194e+00 (|T^5| = 4.07788618e+00) ==> Suspected discontinuity encountered at r=1.52000194e+00 (|T^5| = 3.57521536e+00) ==> Suspected discontinuity encountered at r=1.53000194e+00 (|T^5| = 3.14979061e+00) ==> Suspected discontinuity encountered at r=1.54000194e+00 (|T^5| = 2.74036002e+00) ==> Suspected discontinuity encountered at r=1.55000194e+00 (|T^5| = 2.43453637e+00) ==> Suspected discontinuity encountered at r=1.56000194e+00 (|T^5| = 2.12950028e+00) ==> Suspected discontinuity encountered at r=1.57000194e+00 (|T^5| = 1.87003422e+00) ==> Suspected discontinuity encountered at r=1.58000194e+00 (|T^5| = 1.65881371e+00) ==> Suspected discontinuity encountered at r=1.59000194e+00 (|T^5| = 1.45305874e+00) ==> Suspected discontinuity encountered at r=1.60000194e+00 (|T^5| = 1.28863760e+00) ==> Suspected discontinuity encountered at r=1.61000194e+00 (|T^5| = 1.13321042e+00) ==> Suspected discontinuity encountered at r=1.62000194e+00 (|T^5| = 1.00497966e+00) ==> Suspected discontinuity encountered at r=9.59000194e+00 (|T^5| = 2.05552763e+01) ----------------------------------------------------------------------------------------------------- DIMER At--Sg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.93000197e+00 -2.92264704e+00 34 68 none Cutoff separation: 1.04413500e+01 -1.18929974e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.18929974e-11 yes 1st-Deriv 1.64089437e-03 ** NO ** 2nd-Deriv -1.09961365e-03 ** NO ** 3rd-Deriv 8.41933343e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.46500,10.44135] at 898 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtSg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtSg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtSg.dat") ==> Suspected discontinuity encountered at r=1.48500099e+00 (|T^5| = 1.60801513e+00) ==> Suspected discontinuity encountered at r=1.49500099e+00 (|T^5| = 1.41597290e+00) ==> Suspected discontinuity encountered at r=1.50500099e+00 (|T^5| = 1.24791950e+00) ==> Suspected discontinuity encountered at r=1.51500099e+00 (|T^5| = 1.10078418e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtSg.dat") ==> Suspected discontinuity encountered at r=1.48500099e+00 (|T^5| = 2.05539937e+01) ==> Suspected discontinuity encountered at r=1.49500099e+00 (|T^5| = 1.79472687e+01) ==> Suspected discontinuity encountered at r=1.50500099e+00 (|T^5| = 1.56985073e+01) ==> Suspected discontinuity encountered at r=1.51500099e+00 (|T^5| = 1.37753929e+01) ==> Suspected discontinuity encountered at r=1.52500099e+00 (|T^5| = 1.20809566e+01) ==> Suspected discontinuity encountered at r=1.53500099e+00 (|T^5| = 1.05974627e+01) ==> Suspected discontinuity encountered at r=1.54500099e+00 (|T^5| = 9.29959813e+00) ==> Suspected discontinuity encountered at r=1.55500099e+00 (|T^5| = 8.20491823e+00) ==> Suspected discontinuity encountered at r=1.56500099e+00 (|T^5| = 7.19647490e+00) ==> Suspected discontinuity encountered at r=1.57500099e+00 (|T^5| = 6.34320605e+00) ==> Suspected discontinuity encountered at r=1.58500099e+00 (|T^5| = 5.59599126e+00) ==> Suspected discontinuity encountered at r=1.59500099e+00 (|T^5| = 4.93249423e+00) ==> Suspected discontinuity encountered at r=1.60500099e+00 (|T^5| = 4.34927094e+00) ==> Suspected discontinuity encountered at r=1.61500099e+00 (|T^5| = 3.85724323e+00) ==> Suspected discontinuity encountered at r=1.62500099e+00 (|T^5| = 3.39156249e+00) ==> Suspected discontinuity encountered at r=1.63500099e+00 (|T^5| = 3.01523158e+00) ==> Suspected discontinuity encountered at r=1.64500099e+00 (|T^5| = 2.66365633e+00) ==> Suspected discontinuity encountered at r=1.65500099e+00 (|T^5| = 2.35972815e+00) ==> Suspected discontinuity encountered at r=1.66500099e+00 (|T^5| = 2.09305143e+00) ==> Suspected discontinuity encountered at r=1.67500099e+00 (|T^5| = 1.86333356e+00) ==> Suspected discontinuity encountered at r=1.68500099e+00 (|T^5| = 1.64292422e+00) ==> Suspected discontinuity encountered at r=1.69500099e+00 (|T^5| = 1.46384610e+00) ==> Suspected discontinuity encountered at r=1.70500099e+00 (|T^5| = 1.32105675e+00) ==> Suspected discontinuity encountered at r=1.71500099e+00 (|T^5| = 1.14764272e+00) ==> Suspected discontinuity encountered at r=1.72500099e+00 (|T^5| = 1.03216908e+00) ----------------------------------------------------------------------------------------------------- DIMER At--Si ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.61000488e+00 -2.09505110e+00 32 64 none Cutoff separation: 9.30099001e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.32047856e-03 ** NO ** 2nd-Deriv -9.93410080e-04 ** NO ** 3rd-Deriv 8.53316525e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.30500,9.30099] at 800 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtSi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtSi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtSi.dat") ==> Suspected discontinuity encountered at r=1.32500244e+00 (|T^5| = 2.49301320e+00) ==> Suspected discontinuity encountered at r=1.33500244e+00 (|T^5| = 2.16208385e+00) ==> Suspected discontinuity encountered at r=1.34500244e+00 (|T^5| = 1.87703002e+00) ==> Suspected discontinuity encountered at r=1.35500244e+00 (|T^5| = 1.63129835e+00) ==> Suspected discontinuity encountered at r=1.36500244e+00 (|T^5| = 1.41914461e+00) ==> Suspected discontinuity encountered at r=1.37500244e+00 (|T^5| = 1.23587885e+00) ==> Suspected discontinuity encountered at r=1.38500244e+00 (|T^5| = 1.07732997e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtSi.dat") ==> Suspected discontinuity encountered at r=1.32500244e+00 (|T^5| = 3.56157696e+01) ==> Suspected discontinuity encountered at r=1.33500244e+00 (|T^5| = 3.06867217e+01) ==> Suspected discontinuity encountered at r=1.34500244e+00 (|T^5| = 2.64572160e+01) ==> Suspected discontinuity encountered at r=1.35500244e+00 (|T^5| = 2.27789685e+01) ==> Suspected discontinuity encountered at r=1.36500244e+00 (|T^5| = 1.97172232e+01) ==> Suspected discontinuity encountered at r=1.37500244e+00 (|T^5| = 1.70207112e+01) ==> Suspected discontinuity encountered at r=1.38500244e+00 (|T^5| = 1.47461511e+01) ==> Suspected discontinuity encountered at r=1.39500244e+00 (|T^5| = 1.27532660e+01) ==> Suspected discontinuity encountered at r=1.40500244e+00 (|T^5| = 1.10891759e+01) ==> Suspected discontinuity encountered at r=1.41500244e+00 (|T^5| = 9.60740052e+00) ==> Suspected discontinuity encountered at r=1.42500244e+00 (|T^5| = 8.34450102e+00) ==> Suspected discontinuity encountered at r=1.43500244e+00 (|T^5| = 7.27848106e+00) ==> Suspected discontinuity encountered at r=1.44500244e+00 (|T^5| = 6.31515673e+00) ==> Suspected discontinuity encountered at r=1.45500244e+00 (|T^5| = 5.52279634e+00) ==> Suspected discontinuity encountered at r=1.46500244e+00 (|T^5| = 4.79723437e+00) ==> Suspected discontinuity encountered at r=1.47500244e+00 (|T^5| = 4.20988360e+00) ==> Suspected discontinuity encountered at r=1.48500244e+00 (|T^5| = 3.66245344e+00) ==> Suspected discontinuity encountered at r=1.49500244e+00 (|T^5| = 3.21183589e+00) ==> Suspected discontinuity encountered at r=1.50500244e+00 (|T^5| = 2.80871738e+00) ==> Suspected discontinuity encountered at r=1.51500244e+00 (|T^5| = 2.46486627e+00) ==> Suspected discontinuity encountered at r=1.52500244e+00 (|T^5| = 2.15256805e+00) ==> Suspected discontinuity encountered at r=1.53500244e+00 (|T^5| = 1.90457719e+00) ==> Suspected discontinuity encountered at r=1.54500244e+00 (|T^5| = 1.65727732e+00) ==> Suspected discontinuity encountered at r=1.55500244e+00 (|T^5| = 1.46797909e+00) ==> Suspected discontinuity encountered at r=1.56500244e+00 (|T^5| = 1.28663457e+00) ==> Suspected discontinuity encountered at r=1.57500244e+00 (|T^5| = 1.13395751e+00) ==> Suspected discontinuity encountered at r=1.58500244e+00 (|T^5| = 1.00120201e+00) ----------------------------------------------------------------------------------------------------- DIMER At--Sm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.48000276e+00 -8.48867009e-01 33 66 none Cutoff separation: 1.24013000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 4.01273091e-04 ** NO ** 2nd-Deriv -2.26407837e-04 ** NO ** 3rd-Deriv 1.45943345e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.74000,12.40130] at 1067 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtSm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtSm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtSm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtSm.dat") ==> Suspected discontinuity encountered at r=1.76000138e+00 (|T^5| = 1.57461902e+00) ==> Suspected discontinuity encountered at r=1.77000138e+00 (|T^5| = 1.44037253e+00) ==> Suspected discontinuity encountered at r=1.78000138e+00 (|T^5| = 1.24380205e+00) ==> Suspected discontinuity encountered at r=1.79000138e+00 (|T^5| = 1.14539280e+00) ==> Suspected discontinuity encountered at r=1.23700014e+01 (|T^5| = 3.57602754e+00) ----------------------------------------------------------------------------------------------------- DIMER At--Sn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.89000304e+00 -1.62110778e+00 34 68 none Cutoff separation: 1.02987950e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 9.22762249e-04 ** NO ** 2nd-Deriv -6.26945839e-04 ** NO ** 3rd-Deriv 4.86344203e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.44500,10.29880] at 886 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtSn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtSn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtSn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtSn.dat") ==> Suspected discontinuity encountered at r=1.46500152e+00 (|T^5| = 1.26512735e+01) ==> Suspected discontinuity encountered at r=1.47500152e+00 (|T^5| = 1.10485648e+01) ==> Suspected discontinuity encountered at r=1.48500152e+00 (|T^5| = 9.63526481e+00) ==> Suspected discontinuity encountered at r=1.49500152e+00 (|T^5| = 8.45142474e+00) ==> Suspected discontinuity encountered at r=1.50500152e+00 (|T^5| = 7.38633691e+00) ==> Suspected discontinuity encountered at r=1.51500152e+00 (|T^5| = 6.47977505e+00) ==> Suspected discontinuity encountered at r=1.52500152e+00 (|T^5| = 5.67379245e+00) ==> Suspected discontinuity encountered at r=1.53500152e+00 (|T^5| = 4.98056457e+00) ==> Suspected discontinuity encountered at r=1.54500152e+00 (|T^5| = 4.39445933e+00) ==> Suspected discontinuity encountered at r=1.55500152e+00 (|T^5| = 3.83797855e+00) ==> Suspected discontinuity encountered at r=1.56500152e+00 (|T^5| = 3.38926109e+00) ==> Suspected discontinuity encountered at r=1.57500152e+00 (|T^5| = 2.98765526e+00) ==> Suspected discontinuity encountered at r=1.58500152e+00 (|T^5| = 2.63113721e+00) ==> Suspected discontinuity encountered at r=1.59500152e+00 (|T^5| = 2.31255293e+00) ==> Suspected discontinuity encountered at r=1.60500152e+00 (|T^5| = 2.05899534e+00) ==> Suspected discontinuity encountered at r=1.61500152e+00 (|T^5| = 1.79819007e+00) ==> Suspected discontinuity encountered at r=1.62500152e+00 (|T^5| = 1.60570862e+00) ==> Suspected discontinuity encountered at r=1.63500152e+00 (|T^5| = 1.41528109e+00) ==> Suspected discontinuity encountered at r=1.64500152e+00 (|T^5| = 1.25044882e+00) ==> Suspected discontinuity encountered at r=1.65500152e+00 (|T^5| = 1.11392550e+00) ==> Suspected discontinuity encountered at r=1.02650015e+01 (|T^5| = 1.10905507e+00) ----------------------------------------------------------------------------------------------------- DIMER At--Sr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.45000496e+00 -4.30325950e-01 33 66 none Cutoff separation: 1.22944000e+01 -6.77549108e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -6.77549108e-13 yes 1st-Deriv 2.05190780e-04 ** NO ** 2nd-Deriv -1.16779510e-04 ** NO ** 3rd-Deriv 7.59370192e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.72500,12.29440] at 1057 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtSr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtSr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtSr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtSr.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER At--Ta ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.20000461e+00 -2.35280574e+00 34 68 none Cutoff separation: 1.14035000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.20952782e-03 ** NO ** 2nd-Deriv -7.42163720e-04 ** NO ** 3rd-Deriv 5.20241537e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.60000,11.40350] at 981 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtTa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtTa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtTa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtTa.dat") ==> Suspected discontinuity encountered at r=1.62000230e+00 (|T^5| = 8.40570206e+00) ==> Suspected discontinuity encountered at r=1.63000230e+00 (|T^5| = 7.39666661e+00) ==> Suspected discontinuity encountered at r=1.64000230e+00 (|T^5| = 6.58464024e+00) ==> Suspected discontinuity encountered at r=1.65000230e+00 (|T^5| = 5.81220257e+00) ==> Suspected discontinuity encountered at r=1.66000230e+00 (|T^5| = 5.14604100e+00) ==> Suspected discontinuity encountered at r=1.67000230e+00 (|T^5| = 4.60753195e+00) ==> Suspected discontinuity encountered at r=1.68000230e+00 (|T^5| = 4.02131800e+00) ==> Suspected discontinuity encountered at r=1.69000230e+00 (|T^5| = 3.62702215e+00) ==> Suspected discontinuity encountered at r=1.70000230e+00 (|T^5| = 3.19120345e+00) ==> Suspected discontinuity encountered at r=1.71000230e+00 (|T^5| = 2.91699570e+00) ==> Suspected discontinuity encountered at r=1.72000230e+00 (|T^5| = 2.44970377e+00) ==> Suspected discontinuity encountered at r=1.73000230e+00 (|T^5| = 2.31184559e+00) ==> Suspected discontinuity encountered at r=1.74000230e+00 (|T^5| = 2.00300288e+00) ==> Suspected discontinuity encountered at r=1.75000230e+00 (|T^5| = 1.80154460e+00) ==> Suspected discontinuity encountered at r=1.76000230e+00 (|T^5| = 1.60400773e+00) ==> Suspected discontinuity encountered at r=1.77000230e+00 (|T^5| = 1.43773777e+00) ==> Suspected discontinuity encountered at r=1.78000230e+00 (|T^5| = 1.27299965e+00) ==> Suspected discontinuity encountered at r=1.79000230e+00 (|T^5| = 1.15596148e+00) ==> Suspected discontinuity encountered at r=1.80000230e+00 (|T^5| = 1.01515460e+00) ==> Suspected discontinuity encountered at r=1.13700023e+01 (|T^5| = 8.05457592e+00) ----------------------------------------------------------------------------------------------------- DIMER At--Tb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.44000382e+00 -1.39133726e+00 33 66 none Cutoff separation: 1.22587500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 6.65358664e-04 ** NO ** 2nd-Deriv -3.79789458e-04 ** NO ** 3rd-Deriv 2.47583792e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.72000,12.25875] at 1054 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtTb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtTb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtTb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtTb.dat") ==> Suspected discontinuity encountered at r=1.74000191e+00 (|T^5| = 2.85441162e+00) ==> Suspected discontinuity encountered at r=1.75000191e+00 (|T^5| = 2.52870190e+00) ==> Suspected discontinuity encountered at r=1.76000191e+00 (|T^5| = 2.25082976e+00) ==> Suspected discontinuity encountered at r=1.77000191e+00 (|T^5| = 2.02930331e+00) ==> Suspected discontinuity encountered at r=1.78000191e+00 (|T^5| = 1.81123978e+00) ==> Suspected discontinuity encountered at r=1.79000191e+00 (|T^5| = 1.60104763e+00) ==> Suspected discontinuity encountered at r=1.80000191e+00 (|T^5| = 1.44762303e+00) ==> Suspected discontinuity encountered at r=1.81000191e+00 (|T^5| = 1.29990941e+00) ==> Suspected discontinuity encountered at r=1.82000191e+00 (|T^5| = 1.15140575e+00) ==> Suspected discontinuity encountered at r=1.83000191e+00 (|T^5| = 1.04447326e+00) ----------------------------------------------------------------------------------------------------- DIMER At--Tc ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.97000091e+00 -2.16237213e+00 34 69 none Cutoff separation: 1.05839000e+01 -7.06689915e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -7.06689915e-13 yes 1st-Deriv 1.19768658e-03 ** NO ** 2nd-Deriv -7.91796554e-04 ** NO ** 3rd-Deriv 5.98083907e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.48500,10.58390] at 910 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtTc.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtTc.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtTc.dat") ==> Suspected discontinuity encountered at r=1.50500046e+00 (|T^5| = 1.08652057e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtTc.dat") ==> Suspected discontinuity encountered at r=1.50500046e+00 (|T^5| = 1.37142982e+01) ==> Suspected discontinuity encountered at r=1.51500046e+00 (|T^5| = 1.19496311e+01) ==> Suspected discontinuity encountered at r=1.52500046e+00 (|T^5| = 1.05466608e+01) ==> Suspected discontinuity encountered at r=1.53500046e+00 (|T^5| = 9.21734448e+00) ==> Suspected discontinuity encountered at r=1.54500046e+00 (|T^5| = 8.09610712e+00) ==> Suspected discontinuity encountered at r=1.55500046e+00 (|T^5| = 7.14084347e+00) ==> Suspected discontinuity encountered at r=1.56500046e+00 (|T^5| = 6.27689567e+00) ==> Suspected discontinuity encountered at r=1.57500046e+00 (|T^5| = 5.50611408e+00) ==> Suspected discontinuity encountered at r=1.58500046e+00 (|T^5| = 4.88698665e+00) ==> Suspected discontinuity encountered at r=1.59500046e+00 (|T^5| = 4.28570142e+00) ==> Suspected discontinuity encountered at r=1.60500046e+00 (|T^5| = 3.79823488e+00) ==> Suspected discontinuity encountered at r=1.61500046e+00 (|T^5| = 3.33735123e+00) ==> Suspected discontinuity encountered at r=1.62500046e+00 (|T^5| = 2.97473851e+00) ==> Suspected discontinuity encountered at r=1.63500046e+00 (|T^5| = 2.61437515e+00) ==> Suspected discontinuity encountered at r=1.64500046e+00 (|T^5| = 2.31862215e+00) ==> Suspected discontinuity encountered at r=1.65500046e+00 (|T^5| = 2.05799035e+00) ==> Suspected discontinuity encountered at r=1.66500046e+00 (|T^5| = 1.82544257e+00) ==> Suspected discontinuity encountered at r=1.67500046e+00 (|T^5| = 1.61231560e+00) ==> Suspected discontinuity encountered at r=1.68500046e+00 (|T^5| = 1.44085091e+00) ==> Suspected discontinuity encountered at r=1.69500046e+00 (|T^5| = 1.26600676e+00) ==> Suspected discontinuity encountered at r=1.70500046e+00 (|T^5| = 1.16136957e+00) ----------------------------------------------------------------------------------------------------- DIMER At--Te ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.88000190e+00 -1.90743330e+00 34 68 none Cutoff separation: 1.02631600e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.08951096e-03 ** NO ** 2nd-Deriv -7.42798587e-04 ** NO ** 3rd-Deriv 5.78481923e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.44000,10.26316] at 883 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtTe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtTe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtTe.dat") ==> Suspected discontinuity encountered at r=1.46000095e+00 (|T^5| = 1.17745428e+00) ==> Suspected discontinuity encountered at r=1.47000095e+00 (|T^5| = 1.03455841e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtTe.dat") ==> Suspected discontinuity encountered at r=1.46000095e+00 (|T^5| = 1.53077874e+01) ==> Suspected discontinuity encountered at r=1.47000095e+00 (|T^5| = 1.33005782e+01) ==> Suspected discontinuity encountered at r=1.48000095e+00 (|T^5| = 1.16855090e+01) ==> Suspected discontinuity encountered at r=1.49000095e+00 (|T^5| = 1.01518724e+01) ==> Suspected discontinuity encountered at r=1.50000095e+00 (|T^5| = 8.93506102e+00) ==> Suspected discontinuity encountered at r=1.51000095e+00 (|T^5| = 7.80406526e+00) ==> Suspected discontinuity encountered at r=1.52000095e+00 (|T^5| = 6.83951738e+00) ==> Suspected discontinuity encountered at r=1.53000095e+00 (|T^5| = 6.00001299e+00) ==> Suspected discontinuity encountered at r=1.54000095e+00 (|T^5| = 5.28073418e+00) ==> Suspected discontinuity encountered at r=1.55000095e+00 (|T^5| = 4.63411485e+00) ==> Suspected discontinuity encountered at r=1.56000095e+00 (|T^5| = 4.07346610e+00) ==> Suspected discontinuity encountered at r=1.57000095e+00 (|T^5| = 3.58751917e+00) ==> Suspected discontinuity encountered at r=1.58000095e+00 (|T^5| = 3.16300689e+00) ==> Suspected discontinuity encountered at r=1.59000095e+00 (|T^5| = 2.79022870e+00) ==> Suspected discontinuity encountered at r=1.60000095e+00 (|T^5| = 2.45428099e+00) ==> Suspected discontinuity encountered at r=1.61000095e+00 (|T^5| = 2.17763770e+00) ==> Suspected discontinuity encountered at r=1.62000095e+00 (|T^5| = 1.91606106e+00) ==> Suspected discontinuity encountered at r=1.63000095e+00 (|T^5| = 1.70108603e+00) ==> Suspected discontinuity encountered at r=1.64000095e+00 (|T^5| = 1.50208665e+00) ==> Suspected discontinuity encountered at r=1.65000095e+00 (|T^5| = 1.32825579e+00) ==> Suspected discontinuity encountered at r=1.66000095e+00 (|T^5| = 1.18451834e+00) ==> Suspected discontinuity encountered at r=1.67000095e+00 (|T^5| = 1.04525590e+00) ==> Suspected discontinuity encountered at r=1.02300010e+01 (|T^5| = 1.09903548e+01) ----------------------------------------------------------------------------------------------------- DIMER At--Th ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.56000063e+00 -1.78839946e+00 33 66 none Cutoff separation: 1.26864000e+01 -7.33884307e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -7.33884307e-13 yes 1st-Deriv 8.26398526e-04 ** NO ** 2nd-Deriv -4.55792612e-04 ** NO ** 3rd-Deriv 2.87225582e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.78000,12.68640] at 1091 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtTh.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtTh.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtTh.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtTh.dat") ==> Suspected discontinuity encountered at r=1.80000032e+00 (|T^5| = 2.79310768e+00) ==> Suspected discontinuity encountered at r=1.81000032e+00 (|T^5| = 2.51682977e+00) ==> Suspected discontinuity encountered at r=1.82000032e+00 (|T^5| = 2.24852483e+00) ==> Suspected discontinuity encountered at r=1.83000032e+00 (|T^5| = 2.00797640e+00) ==> Suspected discontinuity encountered at r=1.84000032e+00 (|T^5| = 1.82268013e+00) ==> Suspected discontinuity encountered at r=1.85000032e+00 (|T^5| = 1.59518334e+00) ==> Suspected discontinuity encountered at r=1.86000032e+00 (|T^5| = 1.48196715e+00) ==> Suspected discontinuity encountered at r=1.87000032e+00 (|T^5| = 1.29580545e+00) ==> Suspected discontinuity encountered at r=1.88000032e+00 (|T^5| = 1.17631889e+00) ==> Suspected discontinuity encountered at r=1.89000032e+00 (|T^5| = 1.06502888e+00) ----------------------------------------------------------------------------------------------------- DIMER At--Ti ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.10000446e+00 -1.27749920e+00 34 68 none Cutoff separation: 1.10471500e+01 -3.20827935e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -3.20827935e-12 yes 1st-Deriv 6.77916416e-04 ** NO ** 2nd-Deriv -4.29380233e-04 ** NO ** 3rd-Deriv 3.10732042e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.55000,11.04715] at 950 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtTi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtTi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtTi.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtTi.dat") ==> Suspected discontinuity encountered at r=1.57000223e+00 (|T^5| = 5.81853316e+00) ==> Suspected discontinuity encountered at r=1.58000223e+00 (|T^5| = 5.13083326e+00) ==> Suspected discontinuity encountered at r=1.59000223e+00 (|T^5| = 4.51353769e+00) ==> Suspected discontinuity encountered at r=1.60000223e+00 (|T^5| = 3.98488649e+00) ==> Suspected discontinuity encountered at r=1.61000223e+00 (|T^5| = 3.52045014e+00) ==> Suspected discontinuity encountered at r=1.62000223e+00 (|T^5| = 3.12048304e+00) ==> Suspected discontinuity encountered at r=1.63000223e+00 (|T^5| = 2.73694493e+00) ==> Suspected discontinuity encountered at r=1.64000223e+00 (|T^5| = 2.44959839e+00) ==> Suspected discontinuity encountered at r=1.65000223e+00 (|T^5| = 2.15099929e+00) ==> Suspected discontinuity encountered at r=1.66000223e+00 (|T^5| = 1.91513587e+00) ==> Suspected discontinuity encountered at r=1.67000223e+00 (|T^5| = 1.69320345e+00) ==> Suspected discontinuity encountered at r=1.68000223e+00 (|T^5| = 1.51133157e+00) ==> Suspected discontinuity encountered at r=1.69000223e+00 (|T^5| = 1.33242322e+00) ==> Suspected discontinuity encountered at r=1.70000223e+00 (|T^5| = 1.18961843e+00) ==> Suspected discontinuity encountered at r=1.71000223e+00 (|T^5| = 1.07449281e+00) ----------------------------------------------------------------------------------------------------- DIMER At--Tl ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.95000424e+00 -8.93286141e-01 34 68 none Cutoff separation: 1.05126000e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 4.98136646e-04 ** NO ** 2nd-Deriv -3.31562046e-04 ** NO ** 3rd-Deriv 2.51974852e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.47500,10.51260] at 904 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtTl.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtTl.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtTl.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtTl.dat") ==> Suspected discontinuity encountered at r=1.49500212e+00 (|T^5| = 5.94620418e+00) ==> Suspected discontinuity encountered at r=1.50500212e+00 (|T^5| = 5.20507942e+00) ==> Suspected discontinuity encountered at r=1.51500212e+00 (|T^5| = 4.56952647e+00) ==> Suspected discontinuity encountered at r=1.52500212e+00 (|T^5| = 4.01164865e+00) ==> Suspected discontinuity encountered at r=1.53500212e+00 (|T^5| = 3.50707657e+00) ==> Suspected discontinuity encountered at r=1.54500212e+00 (|T^5| = 3.09286046e+00) ==> Suspected discontinuity encountered at r=1.55500212e+00 (|T^5| = 2.71049502e+00) ==> Suspected discontinuity encountered at r=1.56500212e+00 (|T^5| = 2.39605789e+00) ==> Suspected discontinuity encountered at r=1.57500212e+00 (|T^5| = 2.09889629e+00) ==> Suspected discontinuity encountered at r=1.58500212e+00 (|T^5| = 1.85716373e+00) ==> Suspected discontinuity encountered at r=1.59500212e+00 (|T^5| = 1.63355787e+00) ==> Suspected discontinuity encountered at r=1.60500212e+00 (|T^5| = 1.45056710e+00) ==> Suspected discontinuity encountered at r=1.61500212e+00 (|T^5| = 1.26625215e+00) ==> Suspected discontinuity encountered at r=1.62500212e+00 (|T^5| = 1.13738822e+00) ----------------------------------------------------------------------------------------------------- DIMER At--Tm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.40000489e+00 -8.48867021e-01 33 66 none Cutoff separation: 1.21162500e+01 -1.14748543e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.14748543e-12 yes 1st-Deriv 4.10707551e-04 ** NO ** 2nd-Deriv -2.37181391e-04 ** NO ** 3rd-Deriv 1.56497220e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.70000,12.11625] at 1042 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtTm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtTm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtTm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtTm.dat") ==> Suspected discontinuity encountered at r=1.72000244e+00 (|T^5| = 1.82747971e+00) ==> Suspected discontinuity encountered at r=1.73000244e+00 (|T^5| = 1.73370219e+00) ==> Suspected discontinuity encountered at r=1.74000244e+00 (|T^5| = 1.49078225e+00) ==> Suspected discontinuity encountered at r=1.75000244e+00 (|T^5| = 1.34665973e+00) ==> Suspected discontinuity encountered at r=1.76000244e+00 (|T^5| = 1.20191407e+00) ==> Suspected discontinuity encountered at r=1.77000244e+00 (|T^5| = 1.07129895e+00) ----------------------------------------------------------------------------------------------------- DIMER At--Ts ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.15000453e+00 -1.31306247e+00 33 66 none Cutoff separation: 1.12253500e+01 -1.77758199e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.77758199e-13 yes 1st-Deriv 6.85719622e-04 ** NO ** 2nd-Deriv -4.27427869e-04 ** NO ** 3rd-Deriv 3.04408790e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.57500,11.22535] at 966 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtTs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtTs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtTs.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtTs.dat") ==> Suspected discontinuity encountered at r=1.59500226e+00 (|T^5| = 5.28417125e+00) ==> Suspected discontinuity encountered at r=1.60500226e+00 (|T^5| = 4.67802186e+00) ==> Suspected discontinuity encountered at r=1.61500226e+00 (|T^5| = 4.10845663e+00) ==> Suspected discontinuity encountered at r=1.62500226e+00 (|T^5| = 3.64777652e+00) ==> Suspected discontinuity encountered at r=1.63500226e+00 (|T^5| = 3.22843604e+00) ==> Suspected discontinuity encountered at r=1.64500226e+00 (|T^5| = 2.85278514e+00) ==> Suspected discontinuity encountered at r=1.65500226e+00 (|T^5| = 2.52901866e+00) ==> Suspected discontinuity encountered at r=1.66500226e+00 (|T^5| = 2.24534974e+00) ==> Suspected discontinuity encountered at r=1.67500226e+00 (|T^5| = 1.99123357e+00) ==> Suspected discontinuity encountered at r=1.68500226e+00 (|T^5| = 1.76491113e+00) ==> Suspected discontinuity encountered at r=1.69500226e+00 (|T^5| = 1.56578020e+00) ==> Suspected discontinuity encountered at r=1.70500226e+00 (|T^5| = 1.41916639e+00) ==> Suspected discontinuity encountered at r=1.71500226e+00 (|T^5| = 1.22780525e+00) ==> Suspected discontinuity encountered at r=1.72500226e+00 (|T^5| = 1.10177070e+00) ==> Suspected discontinuity encountered at r=1.11950023e+01 (|T^5| = 1.81037811e+00) ----------------------------------------------------------------------------------------------------- DIMER At--U ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.46000049e+00 -1.00993521e+00 33 67 none Cutoff separation: 1.23300500e+01 -2.45557350e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.45557350e-12 yes 1st-Deriv 4.80164407e-04 ** NO ** 2nd-Deriv -2.72484169e-04 ** NO ** 3rd-Deriv 1.76673203e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.73000,12.33005] at 1061 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtU.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtU.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtU.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtU.dat") ==> Suspected discontinuity encountered at r=1.75000025e+00 (|T^5| = 1.94465169e+00) ==> Suspected discontinuity encountered at r=1.76000025e+00 (|T^5| = 1.78757174e+00) ==> Suspected discontinuity encountered at r=1.77000025e+00 (|T^5| = 1.55117546e+00) ==> Suspected discontinuity encountered at r=1.78000025e+00 (|T^5| = 1.41389645e+00) ==> Suspected discontinuity encountered at r=1.79000025e+00 (|T^5| = 1.25725441e+00) ==> Suspected discontinuity encountered at r=1.80000025e+00 (|T^5| = 1.11479106e+00) ==> Suspected discontinuity encountered at r=1.81000025e+00 (|T^5| = 1.02004215e+00) ----------------------------------------------------------------------------------------------------- DIMER At--V ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.03000212e+00 -1.95089021e+00 34 68 none Cutoff separation: 1.07977000e+01 -4.06876377e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -4.06876377e-12 yes 1st-Deriv 1.05916831e-03 ** NO ** 2nd-Deriv -6.86356687e-04 ** NO ** 3rd-Deriv 5.08174488e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.51500,10.79770] at 929 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtV.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtV.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtV.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtV.dat") ==> Suspected discontinuity encountered at r=1.53500106e+00 (|T^5| = 1.05610197e+01) ==> Suspected discontinuity encountered at r=1.54500106e+00 (|T^5| = 9.30872971e+00) ==> Suspected discontinuity encountered at r=1.55500106e+00 (|T^5| = 8.18376848e+00) ==> Suspected discontinuity encountered at r=1.56500106e+00 (|T^5| = 7.19412030e+00) ==> Suspected discontinuity encountered at r=1.57500106e+00 (|T^5| = 6.31895693e+00) ==> Suspected discontinuity encountered at r=1.58500106e+00 (|T^5| = 5.60520149e+00) ==> Suspected discontinuity encountered at r=1.59500106e+00 (|T^5| = 4.92052464e+00) ==> Suspected discontinuity encountered at r=1.60500106e+00 (|T^5| = 4.33974616e+00) ==> Suspected discontinuity encountered at r=1.61500106e+00 (|T^5| = 3.85678757e+00) ==> Suspected discontinuity encountered at r=1.62500106e+00 (|T^5| = 3.38796583e+00) ==> Suspected discontinuity encountered at r=1.63500106e+00 (|T^5| = 3.00255191e+00) ==> Suspected discontinuity encountered at r=1.64500106e+00 (|T^5| = 2.67176559e+00) ==> Suspected discontinuity encountered at r=1.65500106e+00 (|T^5| = 2.35191380e+00) ==> Suspected discontinuity encountered at r=1.66500106e+00 (|T^5| = 2.08897251e+00) ==> Suspected discontinuity encountered at r=1.67500106e+00 (|T^5| = 1.86044929e+00) ==> Suspected discontinuity encountered at r=1.68500106e+00 (|T^5| = 1.64469017e+00) ==> Suspected discontinuity encountered at r=1.69500106e+00 (|T^5| = 1.45905904e+00) ==> Suspected discontinuity encountered at r=1.70500106e+00 (|T^5| = 1.32248286e+00) ==> Suspected discontinuity encountered at r=1.71500106e+00 (|T^5| = 1.14188586e+00) ==> Suspected discontinuity encountered at r=1.72500106e+00 (|T^5| = 1.03127916e+00) ==> Suspected discontinuity encountered at r=1.07650011e+01 (|T^5| = 1.76331908e+01) ----------------------------------------------------------------------------------------------------- DIMER At--W ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.12000113e+00 -3.08074043e+00 33 66 none Cutoff separation: 1.11184000e+01 -5.32739911e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -5.32739911e-12 yes 1st-Deriv 1.62435484e-03 ** NO ** 2nd-Deriv -1.02224445e-03 ** NO ** 3rd-Deriv 7.35032778e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.56000,11.11840] at 956 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtW.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtW.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtW.dat") ==> Suspected discontinuity encountered at r=1.58000056e+00 (|T^5| = 1.11281709e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtW.dat") ==> Suspected discontinuity encountered at r=1.58000056e+00 (|T^5| = 1.33338294e+01) ==> Suspected discontinuity encountered at r=1.59000056e+00 (|T^5| = 1.17605416e+01) ==> Suspected discontinuity encountered at r=1.60000056e+00 (|T^5| = 1.04055237e+01) ==> Suspected discontinuity encountered at r=1.61000056e+00 (|T^5| = 9.14863093e+00) ==> Suspected discontinuity encountered at r=1.62000056e+00 (|T^5| = 8.12290513e+00) ==> Suspected discontinuity encountered at r=1.63000056e+00 (|T^5| = 7.16234942e+00) ==> Suspected discontinuity encountered at r=1.64000056e+00 (|T^5| = 6.34491996e+00) ==> Suspected discontinuity encountered at r=1.65000056e+00 (|T^5| = 5.63170344e+00) ==> Suspected discontinuity encountered at r=1.66000056e+00 (|T^5| = 4.96617099e+00) ==> Suspected discontinuity encountered at r=1.67000056e+00 (|T^5| = 4.43704333e+00) ==> Suspected discontinuity encountered at r=1.68000056e+00 (|T^5| = 3.90593345e+00) ==> Suspected discontinuity encountered at r=1.69000056e+00 (|T^5| = 3.50044987e+00) ==> Suspected discontinuity encountered at r=1.70000056e+00 (|T^5| = 3.07191659e+00) ==> Suspected discontinuity encountered at r=1.71000056e+00 (|T^5| = 2.83566865e+00) ==> Suspected discontinuity encountered at r=1.72000056e+00 (|T^5| = 2.35386180e+00) ==> Suspected discontinuity encountered at r=1.73000056e+00 (|T^5| = 2.23658591e+00) ==> Suspected discontinuity encountered at r=1.74000056e+00 (|T^5| = 1.93540835e+00) ==> Suspected discontinuity encountered at r=1.75000056e+00 (|T^5| = 1.74005035e+00) ==> Suspected discontinuity encountered at r=1.76000056e+00 (|T^5| = 1.55775396e+00) ==> Suspected discontinuity encountered at r=1.77000056e+00 (|T^5| = 1.37787442e+00) ==> Suspected discontinuity encountered at r=1.78000056e+00 (|T^5| = 1.23693237e+00) ==> Suspected discontinuity encountered at r=1.79000056e+00 (|T^5| = 1.11127416e+00) ----------------------------------------------------------------------------------------------------- DIMER At--Xe ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.90000417e+00 -1.81743903e-01 34 68 none Cutoff separation: 1.03344350e+01 -4.48330555e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -4.48330555e-13 yes 1st-Deriv 1.03095041e-04 ** NO ** 2nd-Deriv -6.98018908e-05 ** NO ** 3rd-Deriv 5.39976288e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.45000,10.33443] at 889 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtXe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtXe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtXe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtXe.dat") ==> Suspected discontinuity encountered at r=1.47000209e+00 (|T^5| = 1.37801402e+00) ==> Suspected discontinuity encountered at r=1.48000209e+00 (|T^5| = 1.20836761e+00) ==> Suspected discontinuity encountered at r=1.49000209e+00 (|T^5| = 1.05239833e+00) ----------------------------------------------------------------------------------------------------- DIMER At--Y ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.40000489e+00 -1.95346137e+00 33 66 none Cutoff separation: 1.21162500e+01 -1.09144573e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.09144573e-12 yes 1st-Deriv 9.45143723e-04 ** NO ** 2nd-Deriv -5.45815391e-04 ** NO ** 3rd-Deriv 3.60140363e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.70000,12.11625] at 1042 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtY.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtY.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtY.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtY.dat") ==> Suspected discontinuity encountered at r=1.72000245e+00 (|T^5| = 4.25439385e+00) ==> Suspected discontinuity encountered at r=1.73000245e+00 (|T^5| = 3.92624830e+00) ==> Suspected discontinuity encountered at r=1.74000245e+00 (|T^5| = 3.46449359e+00) ==> Suspected discontinuity encountered at r=1.75000245e+00 (|T^5| = 3.10804519e+00) ==> Suspected discontinuity encountered at r=1.76000245e+00 (|T^5| = 2.74040274e+00) ==> Suspected discontinuity encountered at r=1.77000245e+00 (|T^5| = 2.47967714e+00) ==> Suspected discontinuity encountered at r=1.78000245e+00 (|T^5| = 2.18303323e+00) ==> Suspected discontinuity encountered at r=1.79000245e+00 (|T^5| = 1.99244748e+00) ==> Suspected discontinuity encountered at r=1.80000245e+00 (|T^5| = 1.74588539e+00) ==> Suspected discontinuity encountered at r=1.81000245e+00 (|T^5| = 1.58813146e+00) ==> Suspected discontinuity encountered at r=1.82000245e+00 (|T^5| = 1.40174060e+00) ==> Suspected discontinuity encountered at r=1.83000245e+00 (|T^5| = 1.27974243e+00) ==> Suspected discontinuity encountered at r=1.84000245e+00 (|T^5| = 1.12578531e+00) ==> Suspected discontinuity encountered at r=1.85000245e+00 (|T^5| = 1.02810770e+00) ----------------------------------------------------------------------------------------------------- DIMER At--Yb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.37000148e+00 -4.24626488e-01 33 66 none Cutoff separation: 1.20093000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.07279849e-04 ** NO ** 2nd-Deriv -1.20769841e-04 ** NO ** 3rd-Deriv 8.03797372e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.68500,12.00930] at 1033 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtYb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtYb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtYb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtYb.dat") ==> Suspected discontinuity encountered at r=1.70500074e+00 (|T^5| = 1.03477769e+00) ----------------------------------------------------------------------------------------------------- DIMER At--Zn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.72000055e+00 -5.14643510e-01 32 64 none Cutoff separation: 9.69298500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.11251139e-04 ** NO ** 2nd-Deriv -2.24685316e-04 ** NO ** 3rd-Deriv 1.85275159e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.36000,9.69299] at 834 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtZn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtZn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtZn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtZn.dat") ==> Suspected discontinuity encountered at r=1.38000027e+00 (|T^5| = 6.39082537e+00) ==> Suspected discontinuity encountered at r=1.39000027e+00 (|T^5| = 5.52805834e+00) ==> Suspected discontinuity encountered at r=1.40000027e+00 (|T^5| = 4.79418357e+00) ==> Suspected discontinuity encountered at r=1.41000027e+00 (|T^5| = 4.15941934e+00) ==> Suspected discontinuity encountered at r=1.42000027e+00 (|T^5| = 3.61450916e+00) ==> Suspected discontinuity encountered at r=1.43000027e+00 (|T^5| = 3.13779327e+00) ==> Suspected discontinuity encountered at r=1.44000027e+00 (|T^5| = 2.73614233e+00) ==> Suspected discontinuity encountered at r=1.45000027e+00 (|T^5| = 2.37804279e+00) ==> Suspected discontinuity encountered at r=1.46000027e+00 (|T^5| = 2.07947432e+00) ==> Suspected discontinuity encountered at r=1.47000027e+00 (|T^5| = 1.80884069e+00) ==> Suspected discontinuity encountered at r=1.48000027e+00 (|T^5| = 1.58334457e+00) ==> Suspected discontinuity encountered at r=1.49000027e+00 (|T^5| = 1.38481125e+00) ==> Suspected discontinuity encountered at r=1.50000027e+00 (|T^5| = 1.20921010e+00) ==> Suspected discontinuity encountered at r=1.51000027e+00 (|T^5| = 1.06169732e+00) ==> Suspected discontinuity encountered at r=9.66000027e+00 (|T^5| = 3.77807382e+00) ----------------------------------------------------------------------------------------------------- DIMER At--Zr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.25000467e+00 -2.05429558e+00 33 66 none Cutoff separation: 1.15817000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.03981000e-03 ** NO ** 2nd-Deriv -6.28202595e-04 ** NO ** 3rd-Deriv 4.33564832e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.62500,11.58170] at 996 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AtZr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AtZr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AtZr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AtZr.dat") ==> Suspected discontinuity encountered at r=1.64500234e+00 (|T^5| = 6.50809499e+00) ==> Suspected discontinuity encountered at r=1.65500234e+00 (|T^5| = 5.75619182e+00) ==> Suspected discontinuity encountered at r=1.66500234e+00 (|T^5| = 5.09898605e+00) ==> Suspected discontinuity encountered at r=1.67500234e+00 (|T^5| = 4.55116038e+00) ==> Suspected discontinuity encountered at r=1.68500234e+00 (|T^5| = 4.00430383e+00) ==> Suspected discontinuity encountered at r=1.69500234e+00 (|T^5| = 3.57610592e+00) ==> Suspected discontinuity encountered at r=1.70500234e+00 (|T^5| = 3.21852530e+00) ==> Suspected discontinuity encountered at r=1.71500234e+00 (|T^5| = 2.80768537e+00) ==> Suspected discontinuity encountered at r=1.72500234e+00 (|T^5| = 2.50218952e+00) ==> Suspected discontinuity encountered at r=1.73500234e+00 (|T^5| = 2.26054440e+00) ==> Suspected discontinuity encountered at r=1.74500234e+00 (|T^5| = 1.99979040e+00) ==> Suspected discontinuity encountered at r=1.75500234e+00 (|T^5| = 1.79788177e+00) ==> Suspected discontinuity encountered at r=1.76500234e+00 (|T^5| = 1.57758802e+00) ==> Suspected discontinuity encountered at r=1.77500234e+00 (|T^5| = 1.44415698e+00) ==> Suspected discontinuity encountered at r=1.78500234e+00 (|T^5| = 1.25792510e+00) ==> Suspected discontinuity encountered at r=1.79500234e+00 (|T^5| = 1.15157402e+00) ==> Suspected discontinuity encountered at r=1.80500234e+00 (|T^5| = 1.01006502e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--B ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.20999869e+00 -2.61304909e+00 31 62 none Cutoff separation: 7.87554500e+00 -5.67719005e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -5.67719005e-12 yes 1st-Deriv 1.94504073e-03 ** NO ** 2nd-Deriv -1.72808155e-03 ** NO ** 3rd-Deriv 1.75419501e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.10500,7.87554] at 678 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuB.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuB.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuB.dat") ==> Suspected discontinuity encountered at r=1.12499935e+00 (|T^5| = 9.35710098e+00) ==> Suspected discontinuity encountered at r=1.13499935e+00 (|T^5| = 7.91363224e+00) ==> Suspected discontinuity encountered at r=1.14499935e+00 (|T^5| = 6.70249786e+00) ==> Suspected discontinuity encountered at r=1.15499935e+00 (|T^5| = 5.68499096e+00) ==> Suspected discontinuity encountered at r=1.16499935e+00 (|T^5| = 4.82870428e+00) ==> Suspected discontinuity encountered at r=1.17499935e+00 (|T^5| = 4.10711270e+00) ==> Suspected discontinuity encountered at r=1.18499935e+00 (|T^5| = 3.49812308e+00) ==> Suspected discontinuity encountered at r=1.19499935e+00 (|T^5| = 2.98343336e+00) ==> Suspected discontinuity encountered at r=1.20499935e+00 (|T^5| = 2.54782102e+00) ==> Suspected discontinuity encountered at r=1.21499935e+00 (|T^5| = 2.17865818e+00) ==> Suspected discontinuity encountered at r=1.22499935e+00 (|T^5| = 1.86533437e+00) ==> Suspected discontinuity encountered at r=1.23499935e+00 (|T^5| = 1.59909829e+00) ==> Suspected discontinuity encountered at r=1.24499935e+00 (|T^5| = 1.37255104e+00) ==> Suspected discontinuity encountered at r=1.25499935e+00 (|T^5| = 1.17952413e+00) ==> Suspected discontinuity encountered at r=1.26499935e+00 (|T^5| = 1.01486216e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuB.dat") ==> Suspected discontinuity encountered at r=1.12499935e+00 (|T^5| = 1.57439594e+02) ==> Suspected discontinuity encountered at r=1.13499935e+00 (|T^5| = 1.32049362e+02) ==> Suspected discontinuity encountered at r=1.14499935e+00 (|T^5| = 1.10832427e+02) ==> Suspected discontinuity encountered at r=1.15499935e+00 (|T^5| = 9.32171470e+01) ==> Suspected discontinuity encountered at r=1.16499935e+00 (|T^5| = 7.84794313e+01) ==> Suspected discontinuity encountered at r=1.17499935e+00 (|T^5| = 6.62139695e+01) ==> Suspected discontinuity encountered at r=1.18499935e+00 (|T^5| = 5.58901490e+01) ==> Suspected discontinuity encountered at r=1.19499935e+00 (|T^5| = 4.72999602e+01) ==> Suspected discontinuity encountered at r=1.20499935e+00 (|T^5| = 4.00422311e+01) ==> Suspected discontinuity encountered at r=1.21499935e+00 (|T^5| = 3.39585767e+01) ==> Suspected discontinuity encountered at r=1.22499935e+00 (|T^5| = 2.88636591e+01) ==> Suspected discontinuity encountered at r=1.23499935e+00 (|T^5| = 2.45005960e+01) ==> Suspected discontinuity encountered at r=1.24499935e+00 (|T^5| = 2.09125980e+01) ==> Suspected discontinuity encountered at r=1.25499935e+00 (|T^5| = 1.77867096e+01) ==> Suspected discontinuity encountered at r=1.26499935e+00 (|T^5| = 1.52095431e+01) ==> Suspected discontinuity encountered at r=1.27499935e+00 (|T^5| = 1.29874745e+01) ==> Suspected discontinuity encountered at r=1.28499935e+00 (|T^5| = 1.11169453e+01) ==> Suspected discontinuity encountered at r=1.29499935e+00 (|T^5| = 9.52876898e+00) ==> Suspected discontinuity encountered at r=1.30499935e+00 (|T^5| = 8.16518381e+00) ==> Suspected discontinuity encountered at r=1.31499935e+00 (|T^5| = 7.02064448e+00) ==> Suspected discontinuity encountered at r=1.32499935e+00 (|T^5| = 6.02843354e+00) ==> Suspected discontinuity encountered at r=1.33499935e+00 (|T^5| = 5.19639713e+00) ==> Suspected discontinuity encountered at r=1.34499935e+00 (|T^5| = 4.47244498e+00) ==> Suspected discontinuity encountered at r=1.35499935e+00 (|T^5| = 3.85953653e+00) ==> Suspected discontinuity encountered at r=1.36499935e+00 (|T^5| = 3.33398182e+00) ==> Suspected discontinuity encountered at r=1.37499935e+00 (|T^5| = 2.88081364e+00) ==> Suspected discontinuity encountered at r=1.38499935e+00 (|T^5| = 2.49453698e+00) ==> Suspected discontinuity encountered at r=1.39499935e+00 (|T^5| = 2.15883908e+00) ==> Suspected discontinuity encountered at r=1.40499935e+00 (|T^5| = 1.87618613e+00) ==> Suspected discontinuity encountered at r=1.41499935e+00 (|T^5| = 1.62173111e+00) ==> Suspected discontinuity encountered at r=1.42499935e+00 (|T^5| = 1.41776030e+00) ==> Suspected discontinuity encountered at r=1.43499935e+00 (|T^5| = 1.22527711e+00) ==> Suspected discontinuity encountered at r=1.44499935e+00 (|T^5| = 1.07201487e+00) ==> Suspected discontinuity encountered at r=7.84499935e+00 (|T^5| = 1.21849696e+01) ----------------------------------------------------------------------------------------------------- DIMER Au--Ba ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.50999495e+00 -2.09104513e+00 33 66 none Cutoff separation: 1.25082400e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 9.79991144e-04 ** NO ** 2nd-Deriv -5.48213992e-04 ** NO ** 3rd-Deriv 3.50274852e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.75500,12.50824] at 1076 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuBa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuBa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuBa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuBa.dat") ==> Suspected discontinuity encountered at r=1.77499747e+00 (|T^5| = 3.61283883e+00) ==> Suspected discontinuity encountered at r=1.78499747e+00 (|T^5| = 3.29526636e+00) ==> Suspected discontinuity encountered at r=1.79499747e+00 (|T^5| = 2.90457217e+00) ==> Suspected discontinuity encountered at r=1.80499747e+00 (|T^5| = 2.63213907e+00) ==> Suspected discontinuity encountered at r=1.81499747e+00 (|T^5| = 2.32366885e+00) ==> Suspected discontinuity encountered at r=1.82499747e+00 (|T^5| = 2.12061840e+00) ==> Suspected discontinuity encountered at r=1.83499747e+00 (|T^5| = 1.86418576e+00) ==> Suspected discontinuity encountered at r=1.84499747e+00 (|T^5| = 1.70357578e+00) ==> Suspected discontinuity encountered at r=1.85499747e+00 (|T^5| = 1.49570698e+00) ==> Suspected discontinuity encountered at r=1.86499747e+00 (|T^5| = 1.38910582e+00) ==> Suspected discontinuity encountered at r=1.87499747e+00 (|T^5| = 1.20829446e+00) ==> Suspected discontinuity encountered at r=1.88499747e+00 (|T^5| = 1.09615726e+00) ==> Suspected discontinuity encountered at r=1.89499747e+00 (|T^5| = 1.00099937e+00) ==> Suspected discontinuity encountered at r=1.24749975e+01 (|T^5| = 1.02633282e+01) ----------------------------------------------------------------------------------------------------- DIMER Au--Be ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.31999997e+00 -1.14826447e+00 32 64 none Cutoff separation: 8.26754000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 8.14195937e-04 ** NO ** 2nd-Deriv -6.89094440e-04 ** NO ** 3rd-Deriv 6.66180742e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.16000,8.26754] at 711 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuBe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuBe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuBe.dat") ==> Suspected discontinuity encountered at r=1.17999998e+00 (|T^5| = 2.98388932e+00) ==> Suspected discontinuity encountered at r=1.18999998e+00 (|T^5| = 2.54320563e+00) ==> Suspected discontinuity encountered at r=1.19999998e+00 (|T^5| = 2.17049152e+00) ==> Suspected discontinuity encountered at r=1.20999998e+00 (|T^5| = 1.85480576e+00) ==> Suspected discontinuity encountered at r=1.21999998e+00 (|T^5| = 1.58710600e+00) ==> Suspected discontinuity encountered at r=1.22999998e+00 (|T^5| = 1.35974437e+00) ==> Suspected discontinuity encountered at r=1.23999998e+00 (|T^5| = 1.16640293e+00) ==> Suspected discontinuity encountered at r=1.24999998e+00 (|T^5| = 1.00179515e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuBe.dat") ==> Suspected discontinuity encountered at r=1.17999998e+00 (|T^5| = 4.78632435e+01) ==> Suspected discontinuity encountered at r=1.18999998e+00 (|T^5| = 4.05015558e+01) ==> Suspected discontinuity encountered at r=1.19999998e+00 (|T^5| = 3.42295220e+01) ==> Suspected discontinuity encountered at r=1.20999998e+00 (|T^5| = 2.90511920e+01) ==> Suspected discontinuity encountered at r=1.21999998e+00 (|T^5| = 2.46263334e+01) ==> Suspected discontinuity encountered at r=1.22999998e+00 (|T^5| = 2.09421496e+01) ==> Suspected discontinuity encountered at r=1.23999998e+00 (|T^5| = 1.78241334e+01) ==> Suspected discontinuity encountered at r=1.24999998e+00 (|T^5| = 1.51689309e+01) ==> Suspected discontinuity encountered at r=1.25999998e+00 (|T^5| = 1.29600381e+01) ==> Suspected discontinuity encountered at r=1.26999998e+00 (|T^5| = 1.10605229e+01) ==> Suspected discontinuity encountered at r=1.27999998e+00 (|T^5| = 9.45896371e+00) ==> Suspected discontinuity encountered at r=1.28999998e+00 (|T^5| = 8.10476570e+00) ==> Suspected discontinuity encountered at r=1.29999998e+00 (|T^5| = 6.94113748e+00) ==> Suspected discontinuity encountered at r=1.30999998e+00 (|T^5| = 5.96458357e+00) ==> Suspected discontinuity encountered at r=1.31999998e+00 (|T^5| = 5.12001090e+00) ==> Suspected discontinuity encountered at r=1.32999998e+00 (|T^5| = 4.40828161e+00) ==> Suspected discontinuity encountered at r=1.33999998e+00 (|T^5| = 3.79318047e+00) ==> Suspected discontinuity encountered at r=1.34999998e+00 (|T^5| = 3.27456812e+00) ==> Suspected discontinuity encountered at r=1.35999998e+00 (|T^5| = 2.82085755e+00) ==> Suspected discontinuity encountered at r=1.36999998e+00 (|T^5| = 2.44375671e+00) ==> Suspected discontinuity encountered at r=1.37999998e+00 (|T^5| = 2.10900828e+00) ==> Suspected discontinuity encountered at r=1.38999998e+00 (|T^5| = 1.82774918e+00) ==> Suspected discontinuity encountered at r=1.39999998e+00 (|T^5| = 1.58385891e+00) ==> Suspected discontinuity encountered at r=1.40999998e+00 (|T^5| = 1.37566492e+00) ==> Suspected discontinuity encountered at r=1.41999998e+00 (|T^5| = 1.19275423e+00) ==> Suspected discontinuity encountered at r=1.42999998e+00 (|T^5| = 1.03821812e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--Bh ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.76999501e+00 -3.03204916e+00 32 64 none Cutoff separation: 9.87114000e+00 -2.41373197e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -2.41373197e-12 yes 1st-Deriv 1.80066254e-03 ** NO ** 2nd-Deriv -1.27638346e-03 ** NO ** 3rd-Deriv 1.03373233e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.38500,9.87114] at 849 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuBh.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuBh.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuBh.dat") ==> Suspected discontinuity encountered at r=1.40499750e+00 (|T^5| = 2.42745106e+00) ==> Suspected discontinuity encountered at r=1.41499750e+00 (|T^5| = 2.12226617e+00) ==> Suspected discontinuity encountered at r=1.42499750e+00 (|T^5| = 1.85719697e+00) ==> Suspected discontinuity encountered at r=1.43499750e+00 (|T^5| = 1.62666038e+00) ==> Suspected discontinuity encountered at r=1.44499750e+00 (|T^5| = 1.42617743e+00) ==> Suspected discontinuity encountered at r=1.45499750e+00 (|T^5| = 1.25141620e+00) ==> Suspected discontinuity encountered at r=1.46499750e+00 (|T^5| = 1.09912768e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuBh.dat") ==> Suspected discontinuity encountered at r=1.40499750e+00 (|T^5| = 3.27632458e+01) ==> Suspected discontinuity encountered at r=1.41499750e+00 (|T^5| = 2.83909239e+01) ==> Suspected discontinuity encountered at r=1.42499750e+00 (|T^5| = 2.47071391e+01) ==> Suspected discontinuity encountered at r=1.43499750e+00 (|T^5| = 2.14909942e+01) ==> Suspected discontinuity encountered at r=1.44499750e+00 (|T^5| = 1.86781979e+01) ==> Suspected discontinuity encountered at r=1.45499750e+00 (|T^5| = 1.63040322e+01) ==> Suspected discontinuity encountered at r=1.46499750e+00 (|T^5| = 1.42245058e+01) ==> Suspected discontinuity encountered at r=1.47499750e+00 (|T^5| = 1.24166788e+01) ==> Suspected discontinuity encountered at r=1.48499750e+00 (|T^5| = 1.08338061e+01) ==> Suspected discontinuity encountered at r=1.49499750e+00 (|T^5| = 9.49639904e+00) ==> Suspected discontinuity encountered at r=1.50499750e+00 (|T^5| = 8.31043336e+00) ==> Suspected discontinuity encountered at r=1.51499750e+00 (|T^5| = 7.27370710e+00) ==> Suspected discontinuity encountered at r=1.52499750e+00 (|T^5| = 6.39214607e+00) ==> Suspected discontinuity encountered at r=1.53499750e+00 (|T^5| = 5.58736159e+00) ==> Suspected discontinuity encountered at r=1.54499750e+00 (|T^5| = 4.94343918e+00) ==> Suspected discontinuity encountered at r=1.55499750e+00 (|T^5| = 4.31434749e+00) ==> Suspected discontinuity encountered at r=1.56499750e+00 (|T^5| = 3.81564225e+00) ==> Suspected discontinuity encountered at r=1.57499750e+00 (|T^5| = 3.34820250e+00) ==> Suspected discontinuity encountered at r=1.58499750e+00 (|T^5| = 2.96156155e+00) ==> Suspected discontinuity encountered at r=1.59499750e+00 (|T^5| = 2.60523432e+00) ==> Suspected discontinuity encountered at r=1.60499750e+00 (|T^5| = 2.30380182e+00) ==> Suspected discontinuity encountered at r=1.61499750e+00 (|T^5| = 2.03134731e+00) ==> Suspected discontinuity encountered at r=1.62499750e+00 (|T^5| = 1.79879838e+00) ==> Suspected discontinuity encountered at r=1.63499750e+00 (|T^5| = 1.59369393e+00) ==> Suspected discontinuity encountered at r=1.64499750e+00 (|T^5| = 1.40171208e+00) ==> Suspected discontinuity encountered at r=1.65499750e+00 (|T^5| = 1.25692396e+00) ==> Suspected discontinuity encountered at r=1.66499750e+00 (|T^5| = 1.09809326e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--Bi ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.83999735e+00 -2.18778525e+00 34 68 none Cutoff separation: 1.01205900e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.26725654e-03 ** NO ** 2nd-Deriv -8.76134537e-04 ** NO ** 3rd-Deriv 6.91676983e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.42000,10.12059] at 871 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuBi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuBi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuBi.dat") ==> Suspected discontinuity encountered at r=1.43999868e+00 (|T^5| = 1.48275346e+00) ==> Suspected discontinuity encountered at r=1.44999868e+00 (|T^5| = 1.30056196e+00) ==> Suspected discontinuity encountered at r=1.45999868e+00 (|T^5| = 1.14175873e+00) ==> Suspected discontinuity encountered at r=1.46999868e+00 (|T^5| = 1.00323026e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuBi.dat") ==> Suspected discontinuity encountered at r=1.43999868e+00 (|T^5| = 1.95217361e+01) ==> Suspected discontinuity encountered at r=1.44999868e+00 (|T^5| = 1.69861070e+01) ==> Suspected discontinuity encountered at r=1.45999868e+00 (|T^5| = 1.48376635e+01) ==> Suspected discontinuity encountered at r=1.46999868e+00 (|T^5| = 1.29178288e+01) ==> Suspected discontinuity encountered at r=1.47999868e+00 (|T^5| = 1.12916667e+01) ==> Suspected discontinuity encountered at r=1.48999868e+00 (|T^5| = 9.89151122e+00) ==> Suspected discontinuity encountered at r=1.49999868e+00 (|T^5| = 8.63132713e+00) ==> Suspected discontinuity encountered at r=1.50999868e+00 (|T^5| = 7.57800073e+00) ==> Suspected discontinuity encountered at r=1.51999868e+00 (|T^5| = 6.62913705e+00) ==> Suspected discontinuity encountered at r=1.52999868e+00 (|T^5| = 5.82922137e+00) ==> Suspected discontinuity encountered at r=1.53999868e+00 (|T^5| = 5.11496401e+00) ==> Suspected discontinuity encountered at r=1.54999868e+00 (|T^5| = 4.47872989e+00) ==> Suspected discontinuity encountered at r=1.55999868e+00 (|T^5| = 3.97568783e+00) ==> Suspected discontinuity encountered at r=1.56999868e+00 (|T^5| = 3.45988978e+00) ==> Suspected discontinuity encountered at r=1.57999868e+00 (|T^5| = 3.07792565e+00) ==> Suspected discontinuity encountered at r=1.58999868e+00 (|T^5| = 2.69547579e+00) ==> Suspected discontinuity encountered at r=1.59999868e+00 (|T^5| = 2.39167598e+00) ==> Suspected discontinuity encountered at r=1.60999868e+00 (|T^5| = 2.10271962e+00) ==> Suspected discontinuity encountered at r=1.61999868e+00 (|T^5| = 1.86071991e+00) ==> Suspected discontinuity encountered at r=1.62999868e+00 (|T^5| = 1.64982033e+00) ==> Suspected discontinuity encountered at r=1.63999868e+00 (|T^5| = 1.45584123e+00) ==> Suspected discontinuity encountered at r=1.64999868e+00 (|T^5| = 1.29126802e+00) ==> Suspected discontinuity encountered at r=1.65999868e+00 (|T^5| = 1.14338342e+00) ==> Suspected discontinuity encountered at r=1.66999868e+00 (|T^5| = 1.01423557e+00) ==> Suspected discontinuity encountered at r=1.00899987e+01 (|T^5| = 6.41096639e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--Bk ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.03999764e+00 -1.70282620e+00 34 68 none Cutoff separation: 1.08333400e+01 -7.28756617e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -7.28756617e-12 yes 1st-Deriv 9.21438901e-04 ** NO ** 2nd-Deriv -5.95141617e-04 ** NO ** 3rd-Deriv 4.39189739e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.52000,10.83334] at 932 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuBk.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuBk.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuBk.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuBk.dat") ==> Suspected discontinuity encountered at r=1.53999882e+00 (|T^5| = 8.96277497e+00) ==> Suspected discontinuity encountered at r=1.54999882e+00 (|T^5| = 7.94484848e+00) ==> Suspected discontinuity encountered at r=1.55999882e+00 (|T^5| = 6.96221090e+00) ==> Suspected discontinuity encountered at r=1.56999882e+00 (|T^5| = 6.11481236e+00) ==> Suspected discontinuity encountered at r=1.57999882e+00 (|T^5| = 5.42081889e+00) ==> Suspected discontinuity encountered at r=1.58999882e+00 (|T^5| = 4.74839381e+00) ==> Suspected discontinuity encountered at r=1.59999882e+00 (|T^5| = 4.21111525e+00) ==> Suspected discontinuity encountered at r=1.60999882e+00 (|T^5| = 3.70563071e+00) ==> Suspected discontinuity encountered at r=1.61999882e+00 (|T^5| = 3.28638274e+00) ==> Suspected discontinuity encountered at r=1.62999882e+00 (|T^5| = 2.89336379e+00) ==> Suspected discontinuity encountered at r=1.63999882e+00 (|T^5| = 2.58021151e+00) ==> Suspected discontinuity encountered at r=1.64999882e+00 (|T^5| = 2.25982659e+00) ==> Suspected discontinuity encountered at r=1.65999882e+00 (|T^5| = 2.02957096e+00) ==> Suspected discontinuity encountered at r=1.66999882e+00 (|T^5| = 1.77685297e+00) ==> Suspected discontinuity encountered at r=1.67999882e+00 (|T^5| = 1.59766644e+00) ==> Suspected discontinuity encountered at r=1.68999882e+00 (|T^5| = 1.40402455e+00) ==> Suspected discontinuity encountered at r=1.69999882e+00 (|T^5| = 1.25224292e+00) ==> Suspected discontinuity encountered at r=1.70999882e+00 (|T^5| = 1.13435415e+00) ==> Suspected discontinuity encountered at r=1.07999988e+01 (|T^5| = 7.48715156e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--Br ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.55999919e+00 -2.12955639e+00 32 64 none Cutoff separation: 9.12280500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.36843033e-03 ** NO ** 2nd-Deriv -1.04957343e-03 ** NO ** 3rd-Deriv 9.19627881e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.28000,9.12281] at 785 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuBr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuBr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuBr.dat") ==> Suspected discontinuity encountered at r=1.29999960e+00 (|T^5| = 2.88191586e+00) ==> Suspected discontinuity encountered at r=1.30999960e+00 (|T^5| = 2.49249175e+00) ==> Suspected discontinuity encountered at r=1.31999960e+00 (|T^5| = 2.15815453e+00) ==> Suspected discontinuity encountered at r=1.32999960e+00 (|T^5| = 1.87062157e+00) ==> Suspected discontinuity encountered at r=1.33999960e+00 (|T^5| = 1.62314912e+00) ==> Suspected discontinuity encountered at r=1.34999960e+00 (|T^5| = 1.40990005e+00) ==> Suspected discontinuity encountered at r=1.35999960e+00 (|T^5| = 1.22592155e+00) ==> Suspected discontinuity encountered at r=1.36999960e+00 (|T^5| = 1.06705663e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuBr.dat") ==> Suspected discontinuity encountered at r=1.29999960e+00 (|T^5| = 4.20046405e+01) ==> Suspected discontinuity encountered at r=1.30999960e+00 (|T^5| = 3.60331996e+01) ==> Suspected discontinuity encountered at r=1.31999960e+00 (|T^5| = 3.09856076e+01) ==> Suspected discontinuity encountered at r=1.32999960e+00 (|T^5| = 2.66284726e+01) ==> Suspected discontinuity encountered at r=1.33999960e+00 (|T^5| = 2.29608786e+01) ==> Suspected discontinuity encountered at r=1.34999960e+00 (|T^5| = 1.97772886e+01) ==> Suspected discontinuity encountered at r=1.35999960e+00 (|T^5| = 1.70790604e+01) ==> Suspected discontinuity encountered at r=1.36999960e+00 (|T^5| = 1.47705112e+01) ==> Suspected discontinuity encountered at r=1.37999960e+00 (|T^5| = 1.27446132e+01) ==> Suspected discontinuity encountered at r=1.38999960e+00 (|T^5| = 1.10648019e+01) ==> Suspected discontinuity encountered at r=1.39999960e+00 (|T^5| = 9.58050768e+00) ==> Suspected discontinuity encountered at r=1.40999960e+00 (|T^5| = 8.30787291e+00) ==> Suspected discontinuity encountered at r=1.41999960e+00 (|T^5| = 7.22496715e+00) ==> Suspected discontinuity encountered at r=1.42999960e+00 (|T^5| = 6.27339847e+00) ==> Suspected discontinuity encountered at r=1.43999960e+00 (|T^5| = 5.46628946e+00) ==> Suspected discontinuity encountered at r=1.44999960e+00 (|T^5| = 4.75102134e+00) ==> Suspected discontinuity encountered at r=1.45999960e+00 (|T^5| = 4.15609329e+00) ==> Suspected discontinuity encountered at r=1.46999960e+00 (|T^5| = 3.61736914e+00) ==> Suspected discontinuity encountered at r=1.47999960e+00 (|T^5| = 3.15975949e+00) ==> Suspected discontinuity encountered at r=1.48999960e+00 (|T^5| = 2.77306534e+00) ==> Suspected discontinuity encountered at r=1.49999960e+00 (|T^5| = 2.40826167e+00) ==> Suspected discontinuity encountered at r=1.50999960e+00 (|T^5| = 2.12951184e+00) ==> Suspected discontinuity encountered at r=1.51999960e+00 (|T^5| = 1.85008490e+00) ==> Suspected discontinuity encountered at r=1.52999960e+00 (|T^5| = 1.63508790e+00) ==> Suspected discontinuity encountered at r=1.53999960e+00 (|T^5| = 1.42756466e+00) ==> Suspected discontinuity encountered at r=1.54999960e+00 (|T^5| = 1.26139492e+00) ==> Suspected discontinuity encountered at r=1.55999960e+00 (|T^5| = 1.10283946e+00) ==> Suspected discontinuity encountered at r=9.08999960e+00 (|T^5| = 1.98430105e+01) ----------------------------------------------------------------------------------------------------- DIMER Au--C ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.11999968e+00 -3.82860262e+00 31 62 none Cutoff separation: 7.55482001e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.97084004e-03 ** NO ** 2nd-Deriv -2.75160509e-03 ** NO ** 3rd-Deriv 2.90958864e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.06000,7.55482] at 650 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuC.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuC.dat") ==> Suspected discontinuity encountered at r=1.07999984e+00 (|T^5| = 1.08540274e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuC.dat") ==> Suspected discontinuity encountered at r=1.07999984e+00 (|T^5| = 1.80264148e+01) ==> Suspected discontinuity encountered at r=1.08999984e+00 (|T^5| = 1.51402598e+01) ==> Suspected discontinuity encountered at r=1.09999984e+00 (|T^5| = 1.27362324e+01) ==> Suspected discontinuity encountered at r=1.10999984e+00 (|T^5| = 1.07307099e+01) ==> Suspected discontinuity encountered at r=1.11999984e+00 (|T^5| = 9.05479889e+00) ==> Suspected discontinuity encountered at r=1.12999984e+00 (|T^5| = 7.65208855e+00) ==> Suspected discontinuity encountered at r=1.13999984e+00 (|T^5| = 6.47626833e+00) ==> Suspected discontinuity encountered at r=1.14999984e+00 (|T^5| = 5.48902184e+00) ==> Suspected discontinuity encountered at r=1.15999984e+00 (|T^5| = 4.65895012e+00) ==> Suspected discontinuity encountered at r=1.16999984e+00 (|T^5| = 3.95991174e+00) ==> Suspected discontinuity encountered at r=1.17999984e+00 (|T^5| = 3.37039531e+00) ==> Suspected discontinuity encountered at r=1.18999984e+00 (|T^5| = 2.87254367e+00) ==> Suspected discontinuity encountered at r=1.19999984e+00 (|T^5| = 2.45146096e+00) ==> Suspected discontinuity encountered at r=1.20999984e+00 (|T^5| = 2.09485491e+00) ==> Suspected discontinuity encountered at r=1.21999984e+00 (|T^5| = 1.79243420e+00) ==> Suspected discontinuity encountered at r=1.22999984e+00 (|T^5| = 1.53559078e+00) ==> Suspected discontinuity encountered at r=1.23999984e+00 (|T^5| = 1.31721254e+00) ==> Suspected discontinuity encountered at r=1.24999984e+00 (|T^5| = 1.13125255e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuC.dat") ==> Suspected discontinuity encountered at r=1.07999984e+00 (|T^5| = 3.15975357e+02) ==> Suspected discontinuity encountered at r=1.08999984e+00 (|T^5| = 2.62941613e+02) ==> Suspected discontinuity encountered at r=1.09999984e+00 (|T^5| = 2.19285257e+02) ==> Suspected discontinuity encountered at r=1.10999984e+00 (|T^5| = 1.82991844e+02) ==> Suspected discontinuity encountered at r=1.11999984e+00 (|T^5| = 1.53123227e+02) ==> Suspected discontinuity encountered at r=1.12999984e+00 (|T^5| = 1.28196167e+02) ==> Suspected discontinuity encountered at r=1.13999984e+00 (|T^5| = 1.07607714e+02) ==> Suspected discontinuity encountered at r=1.14999984e+00 (|T^5| = 9.03836820e+01) ==> Suspected discontinuity encountered at r=1.15999984e+00 (|T^5| = 7.60580487e+01) ==> Suspected discontinuity encountered at r=1.16999984e+00 (|T^5| = 6.41128585e+01) ==> Suspected discontinuity encountered at r=1.17999984e+00 (|T^5| = 5.40892053e+01) ==> Suspected discontinuity encountered at r=1.18999984e+00 (|T^5| = 4.57310000e+01) ==> Suspected discontinuity encountered at r=1.19999984e+00 (|T^5| = 3.87021457e+01) ==> Suspected discontinuity encountered at r=1.20999984e+00 (|T^5| = 3.27775654e+01) ==> Suspected discontinuity encountered at r=1.21999984e+00 (|T^5| = 2.78566290e+01) ==> Suspected discontinuity encountered at r=1.22999984e+00 (|T^5| = 2.36367176e+01) ==> Suspected discontinuity encountered at r=1.23999984e+00 (|T^5| = 2.01335835e+01) ==> Suspected discontinuity encountered at r=1.24999984e+00 (|T^5| = 1.71417475e+01) ==> Suspected discontinuity encountered at r=1.25999984e+00 (|T^5| = 1.46400403e+01) ==> Suspected discontinuity encountered at r=1.26999984e+00 (|T^5| = 1.24807005e+01) ==> Suspected discontinuity encountered at r=1.27999984e+00 (|T^5| = 1.06960286e+01) ==> Suspected discontinuity encountered at r=1.28999984e+00 (|T^5| = 9.14741778e+00) ==> Suspected discontinuity encountered at r=1.29999984e+00 (|T^5| = 7.83946056e+00) ==> Suspected discontinuity encountered at r=1.30999984e+00 (|T^5| = 6.73732077e+00) ==> Suspected discontinuity encountered at r=1.31999984e+00 (|T^5| = 5.78275101e+00) ==> Suspected discontinuity encountered at r=1.32999984e+00 (|T^5| = 4.97405242e+00) ==> Suspected discontinuity encountered at r=1.33999984e+00 (|T^5| = 4.28927553e+00) ==> Suspected discontinuity encountered at r=1.34999984e+00 (|T^5| = 3.69088845e+00) ==> Suspected discontinuity encountered at r=1.35999984e+00 (|T^5| = 3.19107530e+00) ==> Suspected discontinuity encountered at r=1.36999984e+00 (|T^5| = 2.75491204e+00) ==> Suspected discontinuity encountered at r=1.37999984e+00 (|T^5| = 2.38295379e+00) ==> Suspected discontinuity encountered at r=1.38999984e+00 (|T^5| = 2.06246825e+00) ==> Suspected discontinuity encountered at r=1.39999984e+00 (|T^5| = 1.78920507e+00) ==> Suspected discontinuity encountered at r=1.40999984e+00 (|T^5| = 1.55253038e+00) ==> Suspected discontinuity encountered at r=1.41999984e+00 (|T^5| = 1.34490191e+00) ==> Suspected discontinuity encountered at r=1.42999984e+00 (|T^5| = 1.17345774e+00) ==> Suspected discontinuity encountered at r=1.43999984e+00 (|T^5| = 1.01839284e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--Ca ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.11999551e+00 -5.52570508e-01 33 66 none Cutoff separation: 1.11184400e+01 -1.12724381e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.12724381e-12 yes 1st-Deriv 2.91338494e-04 ** NO ** 2nd-Deriv -1.83345462e-04 ** NO ** 3rd-Deriv 1.31831914e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.56000,11.11844] at 956 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuCa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuCa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuCa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuCa.dat") ==> Suspected discontinuity encountered at r=1.57999776e+00 (|T^5| = 2.38873736e+00) ==> Suspected discontinuity encountered at r=1.58999776e+00 (|T^5| = 2.11583297e+00) ==> Suspected discontinuity encountered at r=1.59999776e+00 (|T^5| = 1.85906499e+00) ==> Suspected discontinuity encountered at r=1.60999776e+00 (|T^5| = 1.64575182e+00) ==> Suspected discontinuity encountered at r=1.61999776e+00 (|T^5| = 1.45531504e+00) ==> Suspected discontinuity encountered at r=1.62999776e+00 (|T^5| = 1.28644896e+00) ==> Suspected discontinuity encountered at r=1.63999776e+00 (|T^5| = 1.13416510e+00) ==> Suspected discontinuity encountered at r=1.64999776e+00 (|T^5| = 1.01424540e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--Cd ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.79999841e+00 -2.94723384e-01 34 68 none Cutoff separation: 9.97808999e+00 -1.07013053e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.07013053e-12 yes 1st-Deriv 1.73150099e-04 ** NO ** 2nd-Deriv -1.21420350e-04 ** NO ** 3rd-Deriv 9.72833029e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.40000,9.97809] at 858 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuCd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuCd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuCd.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuCd.dat") ==> Suspected discontinuity encountered at r=1.41999921e+00 (|T^5| = 2.93407833e+00) ==> Suspected discontinuity encountered at r=1.42999921e+00 (|T^5| = 2.54100676e+00) ==> Suspected discontinuity encountered at r=1.43999921e+00 (|T^5| = 2.22207727e+00) ==> Suspected discontinuity encountered at r=1.44999921e+00 (|T^5| = 1.92667525e+00) ==> Suspected discontinuity encountered at r=1.45999921e+00 (|T^5| = 1.68756386e+00) ==> Suspected discontinuity encountered at r=1.46999921e+00 (|T^5| = 1.46738524e+00) ==> Suspected discontinuity encountered at r=1.47999921e+00 (|T^5| = 1.28272248e+00) ==> Suspected discontinuity encountered at r=1.48999921e+00 (|T^5| = 1.12475018e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--Ce ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.39999928e+00 -2.43197958e+00 33 66 none Cutoff separation: 1.21162400e+01 -3.31133992e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -3.31133992e-12 yes 1st-Deriv 1.17666045e-03 ** NO ** 2nd-Deriv -6.79515612e-04 ** NO ** 3rd-Deriv 4.48358927e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.70000,12.11624] at 1042 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuCe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuCe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuCe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuCe.dat") ==> Suspected discontinuity encountered at r=1.71999964e+00 (|T^5| = 5.32152386e+00) ==> Suspected discontinuity encountered at r=1.72999964e+00 (|T^5| = 4.86929431e+00) ==> Suspected discontinuity encountered at r=1.73999964e+00 (|T^5| = 4.32901262e+00) ==> Suspected discontinuity encountered at r=1.74999964e+00 (|T^5| = 3.84448452e+00) ==> Suspected discontinuity encountered at r=1.75999964e+00 (|T^5| = 3.43184564e+00) ==> Suspected discontinuity encountered at r=1.76999964e+00 (|T^5| = 3.08728124e+00) ==> Suspected discontinuity encountered at r=1.77999964e+00 (|T^5| = 2.71509436e+00) ==> Suspected discontinuity encountered at r=1.78999964e+00 (|T^5| = 2.46612037e+00) ==> Suspected discontinuity encountered at r=1.79999964e+00 (|T^5| = 2.19647946e+00) ==> Suspected discontinuity encountered at r=1.80999964e+00 (|T^5| = 1.95991736e+00) ==> Suspected discontinuity encountered at r=1.81999964e+00 (|T^5| = 1.75182550e+00) ==> Suspected discontinuity encountered at r=1.82999964e+00 (|T^5| = 1.59543271e+00) ==> Suspected discontinuity encountered at r=1.83999964e+00 (|T^5| = 1.39881445e+00) ==> Suspected discontinuity encountered at r=1.84999964e+00 (|T^5| = 1.27859987e+00) ==> Suspected discontinuity encountered at r=1.85999964e+00 (|T^5| = 1.13670022e+00) ==> Suspected discontinuity encountered at r=1.86999964e+00 (|T^5| = 1.02875979e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--Cf ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.03999764e+00 -1.19550036e+00 34 68 none Cutoff separation: 1.08333400e+01 -5.11636935e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -5.11636935e-12 yes 1st-Deriv 6.46913077e-04 ** NO ** 2nd-Deriv -4.17830085e-04 ** NO ** 3rd-Deriv 3.08341209e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.52000,10.83334] at 932 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuCf.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuCf.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuCf.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuCf.dat") ==> Suspected discontinuity encountered at r=1.53999882e+00 (|T^5| = 6.29343799e+00) ==> Suspected discontinuity encountered at r=1.54999882e+00 (|T^5| = 5.57569037e+00) ==> Suspected discontinuity encountered at r=1.55999882e+00 (|T^5| = 4.89065964e+00) ==> Suspected discontinuity encountered at r=1.56999882e+00 (|T^5| = 4.29060722e+00) ==> Suspected discontinuity encountered at r=1.57999882e+00 (|T^5| = 3.80769953e+00) ==> Suspected discontinuity encountered at r=1.58999882e+00 (|T^5| = 3.33228352e+00) ==> Suspected discontinuity encountered at r=1.59999882e+00 (|T^5| = 2.95769081e+00) ==> Suspected discontinuity encountered at r=1.60999882e+00 (|T^5| = 2.59999198e+00) ==> Suspected discontinuity encountered at r=1.61999882e+00 (|T^5| = 2.30973227e+00) ==> Suspected discontinuity encountered at r=1.62999882e+00 (|T^5| = 2.02834971e+00) ==> Suspected discontinuity encountered at r=1.63999882e+00 (|T^5| = 1.81371122e+00) ==> Suspected discontinuity encountered at r=1.64999882e+00 (|T^5| = 1.58579515e+00) ==> Suspected discontinuity encountered at r=1.65999882e+00 (|T^5| = 1.42498629e+00) ==> Suspected discontinuity encountered at r=1.66999882e+00 (|T^5| = 1.24741190e+00) ==> Suspected discontinuity encountered at r=1.67999882e+00 (|T^5| = 1.12160628e+00) ==> Suspected discontinuity encountered at r=1.07999988e+01 (|T^5| = 5.25649204e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--Cl ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.37999557e+00 -3.21206655e+00 33 66 none Cutoff separation: 8.48135500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.22012791e-03 ** NO ** 2nd-Deriv -1.83162789e-03 ** NO ** 3rd-Deriv 1.72612644e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.19000,8.48136] at 730 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuCl.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuCl.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuCl.dat") ==> Suspected discontinuity encountered at r=1.20999778e+00 (|T^5| = 7.04980842e+00) ==> Suspected discontinuity encountered at r=1.21999778e+00 (|T^5| = 6.03235488e+00) ==> Suspected discontinuity encountered at r=1.22999778e+00 (|T^5| = 5.16823184e+00) ==> Suspected discontinuity encountered at r=1.23999778e+00 (|T^5| = 4.43343227e+00) ==> Suspected discontinuity encountered at r=1.24999778e+00 (|T^5| = 3.80774024e+00) ==> Suspected discontinuity encountered at r=1.25999778e+00 (|T^5| = 3.27433766e+00) ==> Suspected discontinuity encountered at r=1.26999778e+00 (|T^5| = 2.81898156e+00) ==> Suspected discontinuity encountered at r=1.27999778e+00 (|T^5| = 2.42977846e+00) ==> Suspected discontinuity encountered at r=1.28999778e+00 (|T^5| = 2.09673787e+00) ==> Suspected discontinuity encountered at r=1.29999778e+00 (|T^5| = 1.81139634e+00) ==> Suspected discontinuity encountered at r=1.30999778e+00 (|T^5| = 1.56661584e+00) ==> Suspected discontinuity encountered at r=1.31999778e+00 (|T^5| = 1.35641691e+00) ==> Suspected discontinuity encountered at r=1.32999778e+00 (|T^5| = 1.17568637e+00) ==> Suspected discontinuity encountered at r=1.33999778e+00 (|T^5| = 1.02012185e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuCl.dat") ==> Suspected discontinuity encountered at r=1.20999778e+00 (|T^5| = 1.10384470e+02) ==> Suspected discontinuity encountered at r=1.21999778e+00 (|T^5| = 9.36197323e+01) ==> Suspected discontinuity encountered at r=1.22999778e+00 (|T^5| = 7.95879797e+01) ==> Suspected discontinuity encountered at r=1.23999778e+00 (|T^5| = 6.77261164e+01) ==> Suspected discontinuity encountered at r=1.24999778e+00 (|T^5| = 5.76928690e+01) ==> Suspected discontinuity encountered at r=1.25999778e+00 (|T^5| = 4.92099093e+01) ==> Suspected discontinuity encountered at r=1.26999778e+00 (|T^5| = 4.20807926e+01) ==> Suspected discontinuity encountered at r=1.27999778e+00 (|T^5| = 3.59231210e+01) ==> Suspected discontinuity encountered at r=1.28999778e+00 (|T^5| = 3.08204758e+01) ==> Suspected discontinuity encountered at r=1.29999778e+00 (|T^5| = 2.63718885e+01) ==> Suspected discontinuity encountered at r=1.30999778e+00 (|T^5| = 2.26870721e+01) ==> Suspected discontinuity encountered at r=1.31999778e+00 (|T^5| = 1.94358279e+01) ==> Suspected discontinuity encountered at r=1.32999778e+00 (|T^5| = 1.67783866e+01) ==> Suspected discontinuity encountered at r=1.33999778e+00 (|T^5| = 1.44113286e+01) ==> Suspected discontinuity encountered at r=1.34999778e+00 (|T^5| = 1.24355225e+01) ==> Suspected discontinuity encountered at r=1.35999778e+00 (|T^5| = 1.07350887e+01) ==> Suspected discontinuity encountered at r=1.36999778e+00 (|T^5| = 9.28663974e+00) ==> Suspected discontinuity encountered at r=1.37999778e+00 (|T^5| = 8.01186779e+00) ==> Suspected discontinuity encountered at r=1.38999778e+00 (|T^5| = 6.95049920e+00) ==> Suspected discontinuity encountered at r=1.39999778e+00 (|T^5| = 6.02249963e+00) ==> Suspected discontinuity encountered at r=1.40999778e+00 (|T^5| = 5.22424696e+00) ==> Suspected discontinuity encountered at r=1.41999778e+00 (|T^5| = 4.53779028e+00) ==> Suspected discontinuity encountered at r=1.42999778e+00 (|T^5| = 3.94499132e+00) ==> Suspected discontinuity encountered at r=1.43999778e+00 (|T^5| = 3.43248578e+00) ==> Suspected discontinuity encountered at r=1.44999778e+00 (|T^5| = 2.99023017e+00) ==> Suspected discontinuity encountered at r=1.45999778e+00 (|T^5| = 2.60703033e+00) ==> Suspected discontinuity encountered at r=1.46999778e+00 (|T^5| = 2.27710674e+00) ==> Suspected discontinuity encountered at r=1.47999778e+00 (|T^5| = 1.98261430e+00) ==> Suspected discontinuity encountered at r=1.48999778e+00 (|T^5| = 1.74239442e+00) ==> Suspected discontinuity encountered at r=1.49999778e+00 (|T^5| = 1.51868622e+00) ==> Suspected discontinuity encountered at r=1.50999778e+00 (|T^5| = 1.32952156e+00) ==> Suspected discontinuity encountered at r=1.51999778e+00 (|T^5| = 1.17052982e+00) ==> Suspected discontinuity encountered at r=1.52999778e+00 (|T^5| = 1.02111519e+00) ==> Suspected discontinuity encountered at r=8.44999778e+00 (|T^5| = 3.17690057e+01) ----------------------------------------------------------------------------------------------------- DIMER Au--Cm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.04999877e+00 -2.08531662e+00 34 68 none Cutoff separation: 1.08689900e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.12470563e-03 ** NO ** 2nd-Deriv -7.24068452e-04 ** NO ** 3rd-Deriv 5.32408402e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.52500,10.86899] at 935 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuCm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuCm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuCm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuCm.dat") ==> Suspected discontinuity encountered at r=1.54499939e+00 (|T^5| = 1.07730722e+01) ==> Suspected discontinuity encountered at r=1.55499939e+00 (|T^5| = 9.45398389e+00) ==> Suspected discontinuity encountered at r=1.56499939e+00 (|T^5| = 8.30992682e+00) ==> Suspected discontinuity encountered at r=1.57499939e+00 (|T^5| = 7.34624398e+00) ==> Suspected discontinuity encountered at r=1.58499939e+00 (|T^5| = 6.45168641e+00) ==> Suspected discontinuity encountered at r=1.59499939e+00 (|T^5| = 5.70273690e+00) ==> Suspected discontinuity encountered at r=1.60499939e+00 (|T^5| = 5.02379851e+00) ==> Suspected discontinuity encountered at r=1.61499939e+00 (|T^5| = 4.45363653e+00) ==> Suspected discontinuity encountered at r=1.62499939e+00 (|T^5| = 3.92504779e+00) ==> Suspected discontinuity encountered at r=1.63499939e+00 (|T^5| = 3.47564107e+00) ==> Suspected discontinuity encountered at r=1.64499939e+00 (|T^5| = 3.07981418e+00) ==> Suspected discontinuity encountered at r=1.65499939e+00 (|T^5| = 2.72662217e+00) ==> Suspected discontinuity encountered at r=1.66499939e+00 (|T^5| = 2.42099627e+00) ==> Suspected discontinuity encountered at r=1.67499939e+00 (|T^5| = 2.14664976e+00) ==> Suspected discontinuity encountered at r=1.68499939e+00 (|T^5| = 1.90522019e+00) ==> Suspected discontinuity encountered at r=1.69499939e+00 (|T^5| = 1.68132979e+00) ==> Suspected discontinuity encountered at r=1.70499939e+00 (|T^5| = 1.53895948e+00) ==> Suspected discontinuity encountered at r=1.71499939e+00 (|T^5| = 1.31653427e+00) ==> Suspected discontinuity encountered at r=1.72499939e+00 (|T^5| = 1.19238704e+00) ==> Suspected discontinuity encountered at r=1.73499939e+00 (|T^5| = 1.06774272e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--Cn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.57999585e+00 -3.06692203e-01 32 64 none Cutoff separation: 9.19407500e+00 -2.06296026e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -2.06296026e-13 yes 1st-Deriv 1.95548209e-04 ** NO ** 2nd-Deriv -1.48820223e-04 ** NO ** 3rd-Deriv 1.29404135e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.29000,9.19407] at 791 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuCn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuCn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuCn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuCn.dat") ==> Suspected discontinuity encountered at r=1.30999793e+00 (|T^5| = 5.69404824e+00) ==> Suspected discontinuity encountered at r=1.31999793e+00 (|T^5| = 4.90132645e+00) ==> Suspected discontinuity encountered at r=1.32999793e+00 (|T^5| = 4.21212081e+00) ==> Suspected discontinuity encountered at r=1.33999793e+00 (|T^5| = 3.62740972e+00) ==> Suspected discontinuity encountered at r=1.34999793e+00 (|T^5| = 3.13066182e+00) ==> Suspected discontinuity encountered at r=1.35999793e+00 (|T^5| = 2.69731980e+00) ==> Suspected discontinuity encountered at r=1.36999793e+00 (|T^5| = 2.33657162e+00) ==> Suspected discontinuity encountered at r=1.37999793e+00 (|T^5| = 2.01685543e+00) ==> Suspected discontinuity encountered at r=1.38999793e+00 (|T^5| = 1.74756824e+00) ==> Suspected discontinuity encountered at r=1.39999793e+00 (|T^5| = 1.51564149e+00) ==> Suspected discontinuity encountered at r=1.40999793e+00 (|T^5| = 1.31378473e+00) ==> Suspected discontinuity encountered at r=1.41999793e+00 (|T^5| = 1.14256232e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--Co ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.61999479e+00 -1.71474424e+00 32 64 none Cutoff separation: 9.33661999e+00 -7.61528254e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -7.61528254e-12 yes 1st-Deriv 1.07663251e-03 ** NO ** 2nd-Deriv -8.06852143e-04 ** NO ** 3rd-Deriv 6.90873475e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.31000,9.33662] at 803 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuCo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuCo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuCo.dat") ==> Suspected discontinuity encountered at r=1.32999739e+00 (|T^5| = 1.98928744e+00) ==> Suspected discontinuity encountered at r=1.33999739e+00 (|T^5| = 1.72609559e+00) ==> Suspected discontinuity encountered at r=1.34999739e+00 (|T^5| = 1.49935537e+00) ==> Suspected discontinuity encountered at r=1.35999739e+00 (|T^5| = 1.30369775e+00) ==> Suspected discontinuity encountered at r=1.36999739e+00 (|T^5| = 1.13475244e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuCo.dat") ==> Suspected discontinuity encountered at r=1.32999739e+00 (|T^5| = 2.83392707e+01) ==> Suspected discontinuity encountered at r=1.33999739e+00 (|T^5| = 2.43982797e+01) ==> Suspected discontinuity encountered at r=1.34999739e+00 (|T^5| = 2.10549402e+01) ==> Suspected discontinuity encountered at r=1.35999739e+00 (|T^5| = 1.81404660e+01) ==> Suspected discontinuity encountered at r=1.36999739e+00 (|T^5| = 1.57088046e+01) ==> Suspected discontinuity encountered at r=1.37999739e+00 (|T^5| = 1.35707903e+01) ==> Suspected discontinuity encountered at r=1.38999739e+00 (|T^5| = 1.17432013e+01) ==> Suspected discontinuity encountered at r=1.39999739e+00 (|T^5| = 1.02083550e+01) ==> Suspected discontinuity encountered at r=1.40999739e+00 (|T^5| = 8.81728024e+00) ==> Suspected discontinuity encountered at r=1.41999739e+00 (|T^5| = 7.69609839e+00) ==> Suspected discontinuity encountered at r=1.42999739e+00 (|T^5| = 6.66310525e+00) ==> Suspected discontinuity encountered at r=1.43999739e+00 (|T^5| = 5.81790172e+00) ==> Suspected discontinuity encountered at r=1.44999739e+00 (|T^5| = 5.05412379e+00) ==> Suspected discontinuity encountered at r=1.45999739e+00 (|T^5| = 4.41079696e+00) ==> Suspected discontinuity encountered at r=1.46999739e+00 (|T^5| = 3.85760752e+00) ==> Suspected discontinuity encountered at r=1.47999739e+00 (|T^5| = 3.35410519e+00) ==> Suspected discontinuity encountered at r=1.48999739e+00 (|T^5| = 2.94857194e+00) ==> Suspected discontinuity encountered at r=1.49999739e+00 (|T^5| = 2.56645399e+00) ==> Suspected discontinuity encountered at r=1.50999739e+00 (|T^5| = 2.25758012e+00) ==> Suspected discontinuity encountered at r=1.51999739e+00 (|T^5| = 1.97448308e+00) ==> Suspected discontinuity encountered at r=1.52999739e+00 (|T^5| = 1.73431582e+00) ==> Suspected discontinuity encountered at r=1.53999739e+00 (|T^5| = 1.52074996e+00) ==> Suspected discontinuity encountered at r=1.54999739e+00 (|T^5| = 1.33744636e+00) ==> Suspected discontinuity encountered at r=1.55999739e+00 (|T^5| = 1.17835313e+00) ==> Suspected discontinuity encountered at r=1.56999739e+00 (|T^5| = 1.03565073e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--Cr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.74999834e+00 -1.88058887e+00 32 64 none Cutoff separation: 9.79988501e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.12495385e-03 ** NO ** 2nd-Deriv -8.03323237e-04 ** NO ** 3rd-Deriv 6.54906478e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.37500,9.79989] at 843 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuCr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuCr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuCr.dat") ==> Suspected discontinuity encountered at r=1.39499917e+00 (|T^5| = 1.58015094e+00) ==> Suspected discontinuity encountered at r=1.40499917e+00 (|T^5| = 1.38015639e+00) ==> Suspected discontinuity encountered at r=1.41499917e+00 (|T^5| = 1.20661874e+00) ==> Suspected discontinuity encountered at r=1.42499917e+00 (|T^5| = 1.05590395e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuCr.dat") ==> Suspected discontinuity encountered at r=1.39499917e+00 (|T^5| = 2.14350158e+01) ==> Suspected discontinuity encountered at r=1.40499917e+00 (|T^5| = 1.86678358e+01) ==> Suspected discontinuity encountered at r=1.41499917e+00 (|T^5| = 1.60999223e+01) ==> Suspected discontinuity encountered at r=1.42499917e+00 (|T^5| = 1.40817150e+01) ==> Suspected discontinuity encountered at r=1.43499917e+00 (|T^5| = 1.21865619e+01) ==> Suspected discontinuity encountered at r=1.44499917e+00 (|T^5| = 1.06341093e+01) ==> Suspected discontinuity encountered at r=1.45499917e+00 (|T^5| = 9.28349758e+00) ==> Suspected discontinuity encountered at r=1.46499917e+00 (|T^5| = 8.07229746e+00) ==> Suspected discontinuity encountered at r=1.47499917e+00 (|T^5| = 7.05256224e+00) ==> Suspected discontinuity encountered at r=1.48499917e+00 (|T^5| = 6.17721615e+00) ==> Suspected discontinuity encountered at r=1.49499917e+00 (|T^5| = 5.38995700e+00) ==> Suspected discontinuity encountered at r=1.50499917e+00 (|T^5| = 4.72395271e+00) ==> Suspected discontinuity encountered at r=1.51499917e+00 (|T^5| = 4.14105902e+00) ==> Suspected discontinuity encountered at r=1.52499917e+00 (|T^5| = 3.62517192e+00) ==> Suspected discontinuity encountered at r=1.53499917e+00 (|T^5| = 3.19158010e+00) ==> Suspected discontinuity encountered at r=1.54499917e+00 (|T^5| = 2.79184662e+00) ==> Suspected discontinuity encountered at r=1.55499917e+00 (|T^5| = 2.46815531e+00) ==> Suspected discontinuity encountered at r=1.56499917e+00 (|T^5| = 2.16313888e+00) ==> Suspected discontinuity encountered at r=1.57499917e+00 (|T^5| = 1.90239028e+00) ==> Suspected discontinuity encountered at r=1.58499917e+00 (|T^5| = 1.68823057e+00) ==> Suspected discontinuity encountered at r=1.59499917e+00 (|T^5| = 1.47625373e+00) ==> Suspected discontinuity encountered at r=1.60499917e+00 (|T^5| = 1.31366214e+00) ==> Suspected discontinuity encountered at r=1.61499917e+00 (|T^5| = 1.15205299e+00) ==> Suspected discontinuity encountered at r=1.62499917e+00 (|T^5| = 1.02654112e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--Cs ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.79999985e+00 -9.79192589e-01 35 70 none Cutoff separation: 1.35416400e+01 -2.81477315e-14 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.81477315e-14 yes 1st-Deriv 4.23900675e-04 ** NO ** 2nd-Deriv -2.19032717e-04 ** NO ** 3rd-Deriv 1.29309953e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.90000,13.54164] at 1165 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuCs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuCs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuCs.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuCs.dat") ==> Suspected discontinuity encountered at r=1.35099999e+01 (|T^5| = 4.35016607e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--Cu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.67999600e+00 -2.16917188e+00 32 64 none Cutoff separation: 9.55043500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.33146578e-03 ** NO ** 2nd-Deriv -9.75513187e-04 ** NO ** 3rd-Deriv 8.16380458e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.34000,9.55044] at 822 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuCu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuCu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuCu.dat") ==> Suspected discontinuity encountered at r=1.35999800e+00 (|T^5| = 2.16439609e+00) ==> Suspected discontinuity encountered at r=1.36999800e+00 (|T^5| = 1.88384062e+00) ==> Suspected discontinuity encountered at r=1.37999800e+00 (|T^5| = 1.64146453e+00) ==> Suspected discontinuity encountered at r=1.38999800e+00 (|T^5| = 1.43151343e+00) ==> Suspected discontinuity encountered at r=1.39999800e+00 (|T^5| = 1.24978033e+00) ==> Suspected discontinuity encountered at r=1.40999800e+00 (|T^5| = 1.09208198e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuCu.dat") ==> Suspected discontinuity encountered at r=1.35999800e+00 (|T^5| = 3.01056078e+01) ==> Suspected discontinuity encountered at r=1.36999800e+00 (|T^5| = 2.60773625e+01) ==> Suspected discontinuity encountered at r=1.37999800e+00 (|T^5| = 2.25302231e+01) ==> Suspected discontinuity encountered at r=1.38999800e+00 (|T^5| = 1.95042917e+01) ==> Suspected discontinuity encountered at r=1.39999800e+00 (|T^5| = 1.69239437e+01) ==> Suspected discontinuity encountered at r=1.40999800e+00 (|T^5| = 1.46714331e+01) ==> Suspected discontinuity encountered at r=1.41999800e+00 (|T^5| = 1.27509369e+01) ==> Suspected discontinuity encountered at r=1.42999800e+00 (|T^5| = 1.10649106e+01) ==> Suspected discontinuity encountered at r=1.43999800e+00 (|T^5| = 9.66365645e+00) ==> Suspected discontinuity encountered at r=1.44999800e+00 (|T^5| = 8.39571237e+00) ==> Suspected discontinuity encountered at r=1.45999800e+00 (|T^5| = 7.31578224e+00) ==> Suspected discontinuity encountered at r=1.46999800e+00 (|T^5| = 6.39775964e+00) ==> Suspected discontinuity encountered at r=1.47999800e+00 (|T^5| = 5.58394534e+00) ==> Suspected discontinuity encountered at r=1.48999800e+00 (|T^5| = 4.88281175e+00) ==> Suspected discontinuity encountered at r=1.49999800e+00 (|T^5| = 4.26635579e+00) ==> Suspected discontinuity encountered at r=1.50999800e+00 (|T^5| = 3.75031719e+00) ==> Suspected discontinuity encountered at r=1.51999800e+00 (|T^5| = 3.27025212e+00) ==> Suspected discontinuity encountered at r=1.52999800e+00 (|T^5| = 2.88637401e+00) ==> Suspected discontinuity encountered at r=1.53999800e+00 (|T^5| = 2.52144833e+00) ==> Suspected discontinuity encountered at r=1.54999800e+00 (|T^5| = 2.22248030e+00) ==> Suspected discontinuity encountered at r=1.55999800e+00 (|T^5| = 1.95567983e+00) ==> Suspected discontinuity encountered at r=1.56999800e+00 (|T^5| = 1.71610931e+00) ==> Suspected discontinuity encountered at r=1.57999800e+00 (|T^5| = 1.51947957e+00) ==> Suspected discontinuity encountered at r=1.58999800e+00 (|T^5| = 1.32976789e+00) ==> Suspected discontinuity encountered at r=1.59999800e+00 (|T^5| = 1.18603102e+00) ==> Suspected discontinuity encountered at r=1.60999800e+00 (|T^5| = 1.03391138e+00) ==> Suspected discontinuity encountered at r=9.51999800e+00 (|T^5| = 5.30791245e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--Db ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.84999849e+00 -2.87954568e+00 34 68 none Cutoff separation: 1.01562400e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.66208884e-03 ** NO ** 2nd-Deriv -1.14514504e-03 ** NO ** 3rd-Deriv 9.01023900e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.42500,10.15624] at 874 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuDb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuDb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuDb.dat") ==> Suspected discontinuity encountered at r=1.44499925e+00 (|T^5| = 1.90632879e+00) ==> Suspected discontinuity encountered at r=1.45499925e+00 (|T^5| = 1.67283694e+00) ==> Suspected discontinuity encountered at r=1.46499925e+00 (|T^5| = 1.46917682e+00) ==> Suspected discontinuity encountered at r=1.47499925e+00 (|T^5| = 1.29154675e+00) ==> Suspected discontinuity encountered at r=1.48499925e+00 (|T^5| = 1.13630601e+00) ==> Suspected discontinuity encountered at r=1.49499925e+00 (|T^5| = 1.00060000e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuDb.dat") ==> Suspected discontinuity encountered at r=1.44499925e+00 (|T^5| = 2.50639694e+01) ==> Suspected discontinuity encountered at r=1.45499925e+00 (|T^5| = 2.17248534e+01) ==> Suspected discontinuity encountered at r=1.46499925e+00 (|T^5| = 1.90487071e+01) ==> Suspected discontinuity encountered at r=1.47499925e+00 (|T^5| = 1.65552109e+01) ==> Suspected discontinuity encountered at r=1.48499925e+00 (|T^5| = 1.45344570e+01) ==> Suspected discontinuity encountered at r=1.49499925e+00 (|T^5| = 1.26563158e+01) ==> Suspected discontinuity encountered at r=1.50499925e+00 (|T^5| = 1.11205536e+01) ==> Suspected discontinuity encountered at r=1.51499925e+00 (|T^5| = 9.72078436e+00) ==> Suspected discontinuity encountered at r=1.52499925e+00 (|T^5| = 8.53729356e+00) ==> Suspected discontinuity encountered at r=1.53499925e+00 (|T^5| = 7.49818957e+00) ==> Suspected discontinuity encountered at r=1.54499925e+00 (|T^5| = 6.56247279e+00) ==> Suspected discontinuity encountered at r=1.55499925e+00 (|T^5| = 5.80109572e+00) ==> Suspected discontinuity encountered at r=1.56499925e+00 (|T^5| = 5.08949827e+00) ==> Suspected discontinuity encountered at r=1.57499925e+00 (|T^5| = 4.47600984e+00) ==> Suspected discontinuity encountered at r=1.58499925e+00 (|T^5| = 3.95659894e+00) ==> Suspected discontinuity encountered at r=1.59499925e+00 (|T^5| = 3.48591295e+00) ==> Suspected discontinuity encountered at r=1.60499925e+00 (|T^5| = 3.08283376e+00) ==> Suspected discontinuity encountered at r=1.61499925e+00 (|T^5| = 2.70519718e+00) ==> Suspected discontinuity encountered at r=1.62499925e+00 (|T^5| = 2.41386078e+00) ==> Suspected discontinuity encountered at r=1.63499925e+00 (|T^5| = 2.12488245e+00) ==> Suspected discontinuity encountered at r=1.64499925e+00 (|T^5| = 1.88102196e+00) ==> Suspected discontinuity encountered at r=1.65499925e+00 (|T^5| = 1.66953025e+00) ==> Suspected discontinuity encountered at r=1.66499925e+00 (|T^5| = 1.47957225e+00) ==> Suspected discontinuity encountered at r=1.67499925e+00 (|T^5| = 1.31368065e+00) ==> Suspected discontinuity encountered at r=1.68499925e+00 (|T^5| = 1.16178595e+00) ==> Suspected discontinuity encountered at r=1.69499925e+00 (|T^5| = 1.03742659e+00) ==> Suspected discontinuity encountered at r=1.01249992e+01 (|T^5| = 1.76282287e+01) ----------------------------------------------------------------------------------------------------- DIMER Au--Ds ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.63999707e+00 -2.55023144e+00 32 64 none Cutoff separation: 9.40789001e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.58908716e-03 ** NO ** 2nd-Deriv -1.18190042e-03 ** NO ** 3rd-Deriv 1.00373400e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.32000,9.40789] at 809 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuDs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuDs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuDs.dat") ==> Suspected discontinuity encountered at r=1.33999853e+00 (|T^5| = 2.81251505e+00) ==> Suspected discontinuity encountered at r=1.34999853e+00 (|T^5| = 2.44301191e+00) ==> Suspected discontinuity encountered at r=1.35999853e+00 (|T^5| = 2.12427464e+00) ==> Suspected discontinuity encountered at r=1.36999853e+00 (|T^5| = 1.84897393e+00) ==> Suspected discontinuity encountered at r=1.37999853e+00 (|T^5| = 1.61099827e+00) ==> Suspected discontinuity encountered at r=1.38999853e+00 (|T^5| = 1.40500803e+00) ==> Suspected discontinuity encountered at r=1.39999853e+00 (|T^5| = 1.22658563e+00) ==> Suspected discontinuity encountered at r=1.40999853e+00 (|T^5| = 1.07183784e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuDs.dat") ==> Suspected discontinuity encountered at r=1.33999853e+00 (|T^5| = 3.97697107e+01) ==> Suspected discontinuity encountered at r=1.34999853e+00 (|T^5| = 3.42860462e+01) ==> Suspected discontinuity encountered at r=1.35999853e+00 (|T^5| = 2.95689954e+01) ==> Suspected discontinuity encountered at r=1.36999853e+00 (|T^5| = 2.55914688e+01) ==> Suspected discontinuity encountered at r=1.37999853e+00 (|T^5| = 2.21122380e+01) ==> Suspected discontinuity encountered at r=1.38999853e+00 (|T^5| = 1.91447136e+01) ==> Suspected discontinuity encountered at r=1.39999853e+00 (|T^5| = 1.66080575e+01) ==> Suspected discontinuity encountered at r=1.40999853e+00 (|T^5| = 1.43998262e+01) ==> Suspected discontinuity encountered at r=1.41999853e+00 (|T^5| = 1.25134324e+01) ==> Suspected discontinuity encountered at r=1.42999853e+00 (|T^5| = 1.08687156e+01) ==> Suspected discontinuity encountered at r=1.43999853e+00 (|T^5| = 9.48207947e+00) ==> Suspected discontinuity encountered at r=1.44999853e+00 (|T^5| = 8.22334330e+00) ==> Suspected discontinuity encountered at r=1.45999853e+00 (|T^5| = 7.20169526e+00) ==> Suspected discontinuity encountered at r=1.46999853e+00 (|T^5| = 6.27118033e+00) ==> Suspected discontinuity encountered at r=1.47999853e+00 (|T^5| = 5.48140468e+00) ==> Suspected discontinuity encountered at r=1.48999853e+00 (|T^5| = 4.78461483e+00) ==> Suspected discontinuity encountered at r=1.49999853e+00 (|T^5| = 4.20131638e+00) ==> Suspected discontinuity encountered at r=1.50999853e+00 (|T^5| = 3.66784381e+00) ==> Suspected discontinuity encountered at r=1.51999853e+00 (|T^5| = 3.21803695e+00) ==> Suspected discontinuity encountered at r=1.52999853e+00 (|T^5| = 2.82502725e+00) ==> Suspected discontinuity encountered at r=1.53999853e+00 (|T^5| = 2.48784789e+00) ==> Suspected discontinuity encountered at r=1.54999853e+00 (|T^5| = 2.16424563e+00) ==> Suspected discontinuity encountered at r=1.55999853e+00 (|T^5| = 1.93159377e+00) ==> Suspected discontinuity encountered at r=1.56999853e+00 (|T^5| = 1.68079728e+00) ==> Suspected discontinuity encountered at r=1.57999853e+00 (|T^5| = 1.48832104e+00) ==> Suspected discontinuity encountered at r=1.58999853e+00 (|T^5| = 1.31059920e+00) ==> Suspected discontinuity encountered at r=1.59999853e+00 (|T^5| = 1.15877736e+00) ==> Suspected discontinuity encountered at r=1.60999853e+00 (|T^5| = 1.01883779e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--Dy ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.27999686e+00 -1.26016802e+00 33 66 none Cutoff separation: 1.16885900e+01 -1.33503126e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.33503126e-12 yes 1st-Deriv 6.32015169e-04 ** NO ** 2nd-Deriv -3.78339361e-04 ** NO ** 3rd-Deriv 2.58769828e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.64000,11.68859] at 1005 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuDy.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuDy.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuDy.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuDy.dat") ==> Suspected discontinuity encountered at r=1.65999843e+00 (|T^5| = 3.72671569e+00) ==> Suspected discontinuity encountered at r=1.66999843e+00 (|T^5| = 3.28798562e+00) ==> Suspected discontinuity encountered at r=1.67999843e+00 (|T^5| = 2.93237194e+00) ==> Suspected discontinuity encountered at r=1.68999843e+00 (|T^5| = 2.58985419e+00) ==> Suspected discontinuity encountered at r=1.69999843e+00 (|T^5| = 2.30482492e+00) ==> Suspected discontinuity encountered at r=1.70999843e+00 (|T^5| = 2.10362338e+00) ==> Suspected discontinuity encountered at r=1.71999843e+00 (|T^5| = 1.76816543e+00) ==> Suspected discontinuity encountered at r=1.72999843e+00 (|T^5| = 1.65044541e+00) ==> Suspected discontinuity encountered at r=1.73999843e+00 (|T^5| = 1.46110506e+00) ==> Suspected discontinuity encountered at r=1.74999843e+00 (|T^5| = 1.28726644e+00) ==> Suspected discontinuity encountered at r=1.75999843e+00 (|T^5| = 1.16054903e+00) ==> Suspected discontinuity encountered at r=1.76999843e+00 (|T^5| = 1.02821697e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--Er ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.24999906e+00 -1.30388728e+00 33 66 none Cutoff separation: 1.15816900e+01 -2.11594544e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.11594544e-12 yes 1st-Deriv 6.59977709e-04 ** NO ** 2nd-Deriv -3.98725012e-04 ** NO ** 3rd-Deriv 2.75230013e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.62500,11.58169] at 996 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuEr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuEr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuEr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuEr.dat") ==> Suspected discontinuity encountered at r=1.64499953e+00 (|T^5| = 4.12152025e+00) ==> Suspected discontinuity encountered at r=1.65499953e+00 (|T^5| = 3.65062378e+00) ==> Suspected discontinuity encountered at r=1.66499953e+00 (|T^5| = 3.25633964e+00) ==> Suspected discontinuity encountered at r=1.67499953e+00 (|T^5| = 2.85930770e+00) ==> Suspected discontinuity encountered at r=1.68499953e+00 (|T^5| = 2.56647018e+00) ==> Suspected discontinuity encountered at r=1.69499953e+00 (|T^5| = 2.25828030e+00) ==> Suspected discontinuity encountered at r=1.70499953e+00 (|T^5| = 2.04233092e+00) ==> Suspected discontinuity encountered at r=1.71499953e+00 (|T^5| = 1.78609697e+00) ==> Suspected discontinuity encountered at r=1.72499953e+00 (|T^5| = 1.58852974e+00) ==> Suspected discontinuity encountered at r=1.73499953e+00 (|T^5| = 1.43069752e+00) ==> Suspected discontinuity encountered at r=1.74499953e+00 (|T^5| = 1.27569707e+00) ==> Suspected discontinuity encountered at r=1.75499953e+00 (|T^5| = 1.12944227e+00) ==> Suspected discontinuity encountered at r=1.76499953e+00 (|T^5| = 1.01837883e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--Es ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.00999985e+00 -1.19550036e+00 34 69 none Cutoff separation: 1.07264400e+01 -5.68724560e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -5.68724560e-12 yes 1st-Deriv 6.53360159e-04 ** NO ** 2nd-Deriv -4.26199750e-04 ** NO ** 3rd-Deriv 3.17652168e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.50500,10.72644] at 923 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuEs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuEs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuEs.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuEs.dat") ==> Suspected discontinuity encountered at r=1.52499992e+00 (|T^5| = 6.81924887e+00) ==> Suspected discontinuity encountered at r=1.53499992e+00 (|T^5| = 5.99300702e+00) ==> Suspected discontinuity encountered at r=1.54499992e+00 (|T^5| = 5.25836319e+00) ==> Suspected discontinuity encountered at r=1.55499992e+00 (|T^5| = 4.64516157e+00) ==> Suspected discontinuity encountered at r=1.56499992e+00 (|T^5| = 4.04862255e+00) ==> Suspected discontinuity encountered at r=1.57499992e+00 (|T^5| = 3.60145941e+00) ==> Suspected discontinuity encountered at r=1.58499992e+00 (|T^5| = 3.15391116e+00) ==> Suspected discontinuity encountered at r=1.59499992e+00 (|T^5| = 2.79424979e+00) ==> Suspected discontinuity encountered at r=1.60499992e+00 (|T^5| = 2.45933135e+00) ==> Suspected discontinuity encountered at r=1.61499992e+00 (|T^5| = 2.16706861e+00) ==> Suspected discontinuity encountered at r=1.62499992e+00 (|T^5| = 1.93331115e+00) ==> Suspected discontinuity encountered at r=1.63499992e+00 (|T^5| = 1.69650289e+00) ==> Suspected discontinuity encountered at r=1.64499992e+00 (|T^5| = 1.50482173e+00) ==> Suspected discontinuity encountered at r=1.65499992e+00 (|T^5| = 1.33742554e+00) ==> Suspected discontinuity encountered at r=1.66499992e+00 (|T^5| = 1.17987853e+00) ==> Suspected discontinuity encountered at r=1.67499992e+00 (|T^5| = 1.05546185e+00) ==> Suspected discontinuity encountered at r=1.06949999e+01 (|T^5| = 7.56741022e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--Eu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.33999807e+00 -9.94670895e-01 33 66 none Cutoff separation: 1.19023900e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 4.89903769e-04 ** NO ** 2nd-Deriv -2.88002035e-04 ** NO ** 3rd-Deriv 1.93406041e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.67000,11.90239] at 1024 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuEu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuEu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuEu.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuEu.dat") ==> Suspected discontinuity encountered at r=1.68999904e+00 (|T^5| = 2.55851588e+00) ==> Suspected discontinuity encountered at r=1.69999904e+00 (|T^5| = 2.25191977e+00) ==> Suspected discontinuity encountered at r=1.70999904e+00 (|T^5| = 2.06068977e+00) ==> Suspected discontinuity encountered at r=1.71999904e+00 (|T^5| = 1.74362578e+00) ==> Suspected discontinuity encountered at r=1.72999904e+00 (|T^5| = 1.62224275e+00) ==> Suspected discontinuity encountered at r=1.73999904e+00 (|T^5| = 1.42189557e+00) ==> Suspected discontinuity encountered at r=1.74999904e+00 (|T^5| = 1.26676456e+00) ==> Suspected discontinuity encountered at r=1.75999904e+00 (|T^5| = 1.14349939e+00) ==> Suspected discontinuity encountered at r=1.76999904e+00 (|T^5| = 1.01045104e+00) ==> Suspected discontinuity encountered at r=1.18699990e+01 (|T^5| = 8.41393502e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--F ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.92999492e+00 -1.92242125e+00 31 62 none Cutoff separation: 6.87774000e+00 -3.96417382e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -3.96417382e-12 yes 1st-Deriv 1.63854596e-03 ** NO ** 2nd-Deriv -1.66697477e-03 ** NO ** 3rd-Deriv 1.93765986e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [0.96500,6.87774] at 592 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuF.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuF.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuF.dat") ==> Suspected discontinuity encountered at r=9.84997458e-01 (|T^5| = 1.67519077e+01) ==> Suspected discontinuity encountered at r=9.94997458e-01 (|T^5| = 1.38368993e+01) ==> Suspected discontinuity encountered at r=1.00499746e+00 (|T^5| = 1.14508703e+01) ==> Suspected discontinuity encountered at r=1.01499746e+00 (|T^5| = 9.49398554e+00) ==> Suspected discontinuity encountered at r=1.02499746e+00 (|T^5| = 7.88589417e+00) ==> Suspected discontinuity encountered at r=1.03499746e+00 (|T^5| = 6.56194394e+00) ==> Suspected discontinuity encountered at r=1.04499746e+00 (|T^5| = 5.46989160e+00) ==> Suspected discontinuity encountered at r=1.05499746e+00 (|T^5| = 4.56741509e+00) ==> Suspected discontinuity encountered at r=1.06499746e+00 (|T^5| = 3.82031256e+00) ==> Suspected discontinuity encountered at r=1.07499746e+00 (|T^5| = 3.20072566e+00) ==> Suspected discontinuity encountered at r=1.08499746e+00 (|T^5| = 2.68597758e+00) ==> Suspected discontinuity encountered at r=1.09499746e+00 (|T^5| = 2.25764506e+00) ==> Suspected discontinuity encountered at r=1.10499746e+00 (|T^5| = 1.90056585e+00) ==> Suspected discontinuity encountered at r=1.11499746e+00 (|T^5| = 1.60246490e+00) ==> Suspected discontinuity encountered at r=1.12499746e+00 (|T^5| = 1.35314353e+00) ==> Suspected discontinuity encountered at r=1.13499746e+00 (|T^5| = 1.14432006e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuF.dat") ==> Suspected discontinuity encountered at r=9.84997458e-01 (|T^5| = 3.21910304e+02) ==> Suspected discontinuity encountered at r=9.94997458e-01 (|T^5| = 2.63199425e+02) ==> Suspected discontinuity encountered at r=1.00499746e+00 (|T^5| = 2.15662479e+02) ==> Suspected discontinuity encountered at r=1.01499746e+00 (|T^5| = 1.77074878e+02) ==> Suspected discontinuity encountered at r=1.02499746e+00 (|T^5| = 1.45623627e+02) ==> Suspected discontinuity encountered at r=1.03499746e+00 (|T^5| = 1.20039344e+02) ==> Suspected discontinuity encountered at r=1.04499746e+00 (|T^5| = 9.90881983e+01) ==> Suspected discontinuity encountered at r=1.05499746e+00 (|T^5| = 8.19770663e+01) ==> Suspected discontinuity encountered at r=1.06499746e+00 (|T^5| = 6.79094952e+01) ==> Suspected discontinuity encountered at r=1.07499746e+00 (|T^5| = 5.63893932e+01) ==> Suspected discontinuity encountered at r=1.08499746e+00 (|T^5| = 4.68745112e+01) ==> Suspected discontinuity encountered at r=1.09499746e+00 (|T^5| = 3.90409510e+01) ==> Suspected discontinuity encountered at r=1.10499746e+00 (|T^5| = 3.25800926e+01) ==> Suspected discontinuity encountered at r=1.11499746e+00 (|T^5| = 2.72158384e+01) ==> Suspected discontinuity encountered at r=1.12499746e+00 (|T^5| = 2.27843508e+01) ==> Suspected discontinuity encountered at r=1.13499746e+00 (|T^5| = 1.90966473e+01) ==> Suspected discontinuity encountered at r=1.14499746e+00 (|T^5| = 1.60347835e+01) ==> Suspected discontinuity encountered at r=1.15499746e+00 (|T^5| = 1.34789749e+01) ==> Suspected discontinuity encountered at r=1.16499746e+00 (|T^5| = 1.13574086e+01) ==> Suspected discontinuity encountered at r=1.17499746e+00 (|T^5| = 9.56921810e+00) ==> Suspected discontinuity encountered at r=1.18499746e+00 (|T^5| = 8.09019807e+00) ==> Suspected discontinuity encountered at r=1.19499746e+00 (|T^5| = 6.83358925e+00) ==> Suspected discontinuity encountered at r=1.20499746e+00 (|T^5| = 5.79476340e+00) ==> Suspected discontinuity encountered at r=1.21499746e+00 (|T^5| = 4.90936603e+00) ==> Suspected discontinuity encountered at r=1.22499746e+00 (|T^5| = 4.17104083e+00) ==> Suspected discontinuity encountered at r=1.23499746e+00 (|T^5| = 3.54670922e+00) ==> Suspected discontinuity encountered at r=1.24499746e+00 (|T^5| = 3.01816905e+00) ==> Suspected discontinuity encountered at r=1.25499746e+00 (|T^5| = 2.57567434e+00) ==> Suspected discontinuity encountered at r=1.26499746e+00 (|T^5| = 2.19558631e+00) ==> Suspected discontinuity encountered at r=1.27499746e+00 (|T^5| = 1.87881785e+00) ==> Suspected discontinuity encountered at r=1.28499746e+00 (|T^5| = 1.60611151e+00) ==> Suspected discontinuity encountered at r=1.29499746e+00 (|T^5| = 1.37676647e+00) ==> Suspected discontinuity encountered at r=1.30499746e+00 (|T^5| = 1.18060813e+00) ==> Suspected discontinuity encountered at r=1.31499746e+00 (|T^5| = 1.01373279e+00) ==> Suspected discontinuity encountered at r=6.84499746e+00 (|T^5| = 2.08844081e+01) ----------------------------------------------------------------------------------------------------- DIMER Au--Fe ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.67999600e+00 -1.65097109e+00 32 64 none Cutoff separation: 9.55043501e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.01338688e-03 ** NO ** 2nd-Deriv -7.42473291e-04 ** NO ** 3rd-Deriv 6.21045259e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.34000,9.55044] at 822 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuFe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuFe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuFe.dat") ==> Suspected discontinuity encountered at r=1.35999800e+00 (|T^5| = 1.64729136e+00) ==> Suspected discontinuity encountered at r=1.36999800e+00 (|T^5| = 1.43385569e+00) ==> Suspected discontinuity encountered at r=1.37999800e+00 (|T^5| = 1.24928101e+00) ==> Suspected discontinuity encountered at r=1.38999800e+00 (|T^5| = 1.08957147e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuFe.dat") ==> Suspected discontinuity encountered at r=1.35999800e+00 (|T^5| = 2.29137542e+01) ==> Suspected discontinuity encountered at r=1.36999800e+00 (|T^5| = 1.98557837e+01) ==> Suspected discontinuity encountered at r=1.37999800e+00 (|T^5| = 1.71292147e+01) ==> Suspected discontinuity encountered at r=1.38999800e+00 (|T^5| = 1.48632865e+01) ==> Suspected discontinuity encountered at r=1.39999800e+00 (|T^5| = 1.28647486e+01) ==> Suspected discontinuity encountered at r=1.40999800e+00 (|T^5| = 1.11810561e+01) ==> Suspected discontinuity encountered at r=1.41999800e+00 (|T^5| = 9.69289695e+00) ==> Suspected discontinuity encountered at r=1.42999800e+00 (|T^5| = 8.43633728e+00) ==> Suspected discontinuity encountered at r=1.43999800e+00 (|T^5| = 7.33556503e+00) ==> Suspected discontinuity encountered at r=1.44999800e+00 (|T^5| = 6.40305401e+00) ==> Suspected discontinuity encountered at r=1.45999800e+00 (|T^5| = 5.56942224e+00) ==> Suspected discontinuity encountered at r=1.46999800e+00 (|T^5| = 4.85904951e+00) ==> Suspected discontinuity encountered at r=1.47999800e+00 (|T^5| = 4.26400928e+00) ==> Suspected discontinuity encountered at r=1.48999800e+00 (|T^5| = 3.69976503e+00) ==> Suspected discontinuity encountered at r=1.49999800e+00 (|T^5| = 3.26334330e+00) ==> Suspected discontinuity encountered at r=1.50999800e+00 (|T^5| = 2.84026390e+00) ==> Suspected discontinuity encountered at r=1.51999800e+00 (|T^5| = 2.50136717e+00) ==> Suspected discontinuity encountered at r=1.52999800e+00 (|T^5| = 2.18751811e+00) ==> Suspected discontinuity encountered at r=1.53999800e+00 (|T^5| = 1.92413446e+00) ==> Suspected discontinuity encountered at r=1.54999800e+00 (|T^5| = 1.69106858e+00) ==> Suspected discontinuity encountered at r=1.55999800e+00 (|T^5| = 1.48498748e+00) ==> Suspected discontinuity encountered at r=1.56999800e+00 (|T^5| = 1.31089641e+00) ==> Suspected discontinuity encountered at r=1.57999800e+00 (|T^5| = 1.15339971e+00) ==> Suspected discontinuity encountered at r=1.58999800e+00 (|T^5| = 1.01318375e+00) ==> Suspected discontinuity encountered at r=9.51999800e+00 (|T^5| = 4.03985956e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--Fl ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.78999728e+00 -1.33383284e+00 34 68 none Cutoff separation: 9.94244000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 7.86441451e-04 ** NO ** 2nd-Deriv -5.53496232e-04 ** NO ** 3rd-Deriv 4.44860512e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.39500,9.94244] at 855 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuFl.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuFl.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuFl.dat") ==> Suspected discontinuity encountered at r=1.41499864e+00 (|T^5| = 1.01783265e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuFl.dat") ==> Suspected discontinuity encountered at r=1.41499864e+00 (|T^5| = 1.36195476e+01) ==> Suspected discontinuity encountered at r=1.42499864e+00 (|T^5| = 1.18500279e+01) ==> Suspected discontinuity encountered at r=1.43499864e+00 (|T^5| = 1.02967912e+01) ==> Suspected discontinuity encountered at r=1.44499864e+00 (|T^5| = 8.97764964e+00) ==> Suspected discontinuity encountered at r=1.45499864e+00 (|T^5| = 7.80271681e+00) ==> Suspected discontinuity encountered at r=1.46499864e+00 (|T^5| = 6.82775595e+00) ==> Suspected discontinuity encountered at r=1.47499864e+00 (|T^5| = 5.95344144e+00) ==> Suspected discontinuity encountered at r=1.48499864e+00 (|T^5| = 5.19589580e+00) ==> Suspected discontinuity encountered at r=1.49499864e+00 (|T^5| = 4.55805417e+00) ==> Suspected discontinuity encountered at r=1.50499864e+00 (|T^5| = 3.98003621e+00) ==> Suspected discontinuity encountered at r=1.51499864e+00 (|T^5| = 3.49069616e+00) ==> Suspected discontinuity encountered at r=1.52499864e+00 (|T^5| = 3.06937809e+00) ==> Suspected discontinuity encountered at r=1.53499864e+00 (|T^5| = 2.67210097e+00) ==> Suspected discontinuity encountered at r=1.54499864e+00 (|T^5| = 2.37906223e+00) ==> Suspected discontinuity encountered at r=1.55499864e+00 (|T^5| = 2.06201375e+00) ==> Suspected discontinuity encountered at r=1.56499864e+00 (|T^5| = 1.83359346e+00) ==> Suspected discontinuity encountered at r=1.57499864e+00 (|T^5| = 1.60565542e+00) ==> Suspected discontinuity encountered at r=1.58499864e+00 (|T^5| = 1.42187361e+00) ==> Suspected discontinuity encountered at r=1.59499864e+00 (|T^5| = 1.24477569e+00) ==> Suspected discontinuity encountered at r=1.60499864e+00 (|T^5| = 1.10794591e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--Fm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.02999650e+00 -1.23697609e+00 34 68 none Cutoff separation: 1.07976900e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 6.71570018e-04 ** NO ** 2nd-Deriv -4.35199896e-04 ** NO ** 3rd-Deriv 3.22119876e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.51500,10.79769] at 929 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuFm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuFm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuFm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuFm.dat") ==> Suspected discontinuity encountered at r=1.53499825e+00 (|T^5| = 6.69390006e+00) ==> Suspected discontinuity encountered at r=1.54499825e+00 (|T^5| = 5.91348267e+00) ==> Suspected discontinuity encountered at r=1.55499825e+00 (|T^5| = 5.17595689e+00) ==> Suspected discontinuity encountered at r=1.56499825e+00 (|T^5| = 4.56103442e+00) ==> Suspected discontinuity encountered at r=1.57499825e+00 (|T^5| = 4.01827877e+00) ==> Suspected discontinuity encountered at r=1.58499825e+00 (|T^5| = 3.54574472e+00) ==> Suspected discontinuity encountered at r=1.59499825e+00 (|T^5| = 3.12044372e+00) ==> Suspected discontinuity encountered at r=1.60499825e+00 (|T^5| = 2.75799060e+00) ==> Suspected discontinuity encountered at r=1.61499825e+00 (|T^5| = 2.43098019e+00) ==> Suspected discontinuity encountered at r=1.62499825e+00 (|T^5| = 2.16581267e+00) ==> Suspected discontinuity encountered at r=1.63499825e+00 (|T^5| = 1.89412953e+00) ==> Suspected discontinuity encountered at r=1.64499825e+00 (|T^5| = 1.69395979e+00) ==> Suspected discontinuity encountered at r=1.65499825e+00 (|T^5| = 1.49335521e+00) ==> Suspected discontinuity encountered at r=1.66499825e+00 (|T^5| = 1.32391551e+00) ==> Suspected discontinuity encountered at r=1.67499825e+00 (|T^5| = 1.18132240e+00) ==> Suspected discontinuity encountered at r=1.68499825e+00 (|T^5| = 1.03951917e+00) ==> Suspected discontinuity encountered at r=1.07649983e+01 (|T^5| = 1.12447415e+01) ----------------------------------------------------------------------------------------------------- DIMER Au--Fr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.95999559e+00 -9.28943671e-01 34 68 none Cutoff separation: 1.41118400e+01 -1.63741264e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.63741264e-12 yes 1st-Deriv 3.85891707e-04 ** NO ** 2nd-Deriv -1.91336555e-04 ** NO ** 3rd-Deriv 1.08394824e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.98000,14.11184] at 1214 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuFr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuFr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuFr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuFr.dat") ==> Suspected discontinuity encountered at r=1.40799978e+01 (|T^5| = 4.26292906e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--Ga ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.57999585e+00 -1.56494194e+00 32 64 none Cutoff separation: 9.19407499e+00 -5.58756990e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -5.58756990e-12 yes 1st-Deriv 9.97813417e-04 ** NO ** 2nd-Deriv -7.59377015e-04 ** NO ** 3rd-Deriv 6.60303587e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.29000,9.19407] at 791 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuGa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuGa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuGa.dat") ==> Suspected discontinuity encountered at r=1.30999793e+00 (|T^5| = 2.01105877e+00) ==> Suspected discontinuity encountered at r=1.31999793e+00 (|T^5| = 1.74128233e+00) ==> Suspected discontinuity encountered at r=1.32999793e+00 (|T^5| = 1.50929372e+00) ==> Suspected discontinuity encountered at r=1.33999793e+00 (|T^5| = 1.30963766e+00) ==> Suspected discontinuity encountered at r=1.34999793e+00 (|T^5| = 1.13757127e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuGa.dat") ==> Suspected discontinuity encountered at r=1.30999793e+00 (|T^5| = 2.90471212e+01) ==> Suspected discontinuity encountered at r=1.31999793e+00 (|T^5| = 2.50159731e+01) ==> Suspected discontinuity encountered at r=1.32999793e+00 (|T^5| = 2.14913157e+01) ==> Suspected discontinuity encountered at r=1.33999793e+00 (|T^5| = 1.85069830e+01) ==> Suspected discontinuity encountered at r=1.34999793e+00 (|T^5| = 1.59783460e+01) ==> Suspected discontinuity encountered at r=1.35999793e+00 (|T^5| = 1.37612977e+01) ==> Suspected discontinuity encountered at r=1.36999793e+00 (|T^5| = 1.19220027e+01) ==> Suspected discontinuity encountered at r=1.37999793e+00 (|T^5| = 1.02933564e+01) ==> Suspected discontinuity encountered at r=1.38999793e+00 (|T^5| = 8.91677935e+00) ==> Suspected discontinuity encountered at r=1.39999793e+00 (|T^5| = 7.73193084e+00) ==> Suspected discontinuity encountered at r=1.40999793e+00 (|T^5| = 6.70593095e+00) ==> Suspected discontinuity encountered at r=1.41999793e+00 (|T^5| = 5.82957178e+00) ==> Suspected discontinuity encountered at r=1.42999793e+00 (|T^5| = 5.05456094e+00) ==> Suspected discontinuity encountered at r=1.43999793e+00 (|T^5| = 4.42099482e+00) ==> Suspected discontinuity encountered at r=1.44999793e+00 (|T^5| = 3.82599161e+00) ==> Suspected discontinuity encountered at r=1.45999793e+00 (|T^5| = 3.35552419e+00) ==> Suspected discontinuity encountered at r=1.46999793e+00 (|T^5| = 2.91887810e+00) ==> Suspected discontinuity encountered at r=1.47999793e+00 (|T^5| = 2.55110285e+00) ==> Suspected discontinuity encountered at r=1.48999793e+00 (|T^5| = 2.23179692e+00) ==> Suspected discontinuity encountered at r=1.49999793e+00 (|T^5| = 1.95036579e+00) ==> Suspected discontinuity encountered at r=1.50999793e+00 (|T^5| = 1.71194193e+00) ==> Suspected discontinuity encountered at r=1.51999793e+00 (|T^5| = 1.49931225e+00) ==> Suspected discontinuity encountered at r=1.52999793e+00 (|T^5| = 1.31265253e+00) ==> Suspected discontinuity encountered at r=1.53999793e+00 (|T^5| = 1.15617701e+00) ==> Suspected discontinuity encountered at r=1.54999793e+00 (|T^5| = 1.01522986e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--Gd ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.31999580e+00 -2.19811671e+00 33 66 none Cutoff separation: 1.18311400e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.08913827e-03 ** NO ** 2nd-Deriv -6.44143693e-04 ** NO ** 3rd-Deriv 4.35119485e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.66000,11.83114] at 1018 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuGd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuGd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuGd.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuGd.dat") ==> Suspected discontinuity encountered at r=1.67999790e+00 (|T^5| = 5.90485068e+00) ==> Suspected discontinuity encountered at r=1.68999790e+00 (|T^5| = 5.23899442e+00) ==> Suspected discontinuity encountered at r=1.69999790e+00 (|T^5| = 4.65764264e+00) ==> Suspected discontinuity encountered at r=1.70999790e+00 (|T^5| = 4.20077294e+00) ==> Suspected discontinuity encountered at r=1.71999790e+00 (|T^5| = 3.61923497e+00) ==> Suspected discontinuity encountered at r=1.72999790e+00 (|T^5| = 3.30944909e+00) ==> Suspected discontinuity encountered at r=1.73999790e+00 (|T^5| = 2.93582820e+00) ==> Suspected discontinuity encountered at r=1.74999790e+00 (|T^5| = 2.60989842e+00) ==> Suspected discontinuity encountered at r=1.75999790e+00 (|T^5| = 2.34013374e+00) ==> Suspected discontinuity encountered at r=1.76999790e+00 (|T^5| = 2.08145625e+00) ==> Suspected discontinuity encountered at r=1.77999790e+00 (|T^5| = 1.85403406e+00) ==> Suspected discontinuity encountered at r=1.78999790e+00 (|T^5| = 1.67527108e+00) ==> Suspected discontinuity encountered at r=1.79999790e+00 (|T^5| = 1.48950657e+00) ==> Suspected discontinuity encountered at r=1.80999790e+00 (|T^5| = 1.32709157e+00) ==> Suspected discontinuity encountered at r=1.81999790e+00 (|T^5| = 1.20137532e+00) ==> Suspected discontinuity encountered at r=1.82999790e+00 (|T^5| = 1.06250453e+00) ==> Suspected discontinuity encountered at r=1.17999979e+01 (|T^5| = 8.97649226e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--Ge ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.55999919e+00 -2.49348043e+00 32 64 none Cutoff separation: 9.12280500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.60228406e-03 ** NO ** 2nd-Deriv -1.22893707e-03 ** NO ** 3rd-Deriv 1.07678488e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.28000,9.12281] at 785 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuGe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuGe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuGe.dat") ==> Suspected discontinuity encountered at r=1.29999960e+00 (|T^5| = 3.37441846e+00) ==> Suspected discontinuity encountered at r=1.30999960e+00 (|T^5| = 2.91843511e+00) ==> Suspected discontinuity encountered at r=1.31999960e+00 (|T^5| = 2.52696494e+00) ==> Suspected discontinuity encountered at r=1.32999960e+00 (|T^5| = 2.19030153e+00) ==> Suspected discontinuity encountered at r=1.33999960e+00 (|T^5| = 1.90052378e+00) ==> Suspected discontinuity encountered at r=1.34999960e+00 (|T^5| = 1.65084809e+00) ==> Suspected discontinuity encountered at r=1.35999960e+00 (|T^5| = 1.43541759e+00) ==> Suspected discontinuity encountered at r=1.36999960e+00 (|T^5| = 1.24940880e+00) ==> Suspected discontinuity encountered at r=1.37999960e+00 (|T^5| = 1.08857012e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuGe.dat") ==> Suspected discontinuity encountered at r=1.29999960e+00 (|T^5| = 4.91764731e+01) ==> Suspected discontinuity encountered at r=1.30999960e+00 (|T^5| = 4.21963205e+01) ==> Suspected discontinuity encountered at r=1.31999960e+00 (|T^5| = 3.62820977e+01) ==> Suspected discontinuity encountered at r=1.32999960e+00 (|T^5| = 3.11708761e+01) ==> Suspected discontinuity encountered at r=1.33999960e+00 (|T^5| = 2.68958004e+01) ==> Suspected discontinuity encountered at r=1.34999960e+00 (|T^5| = 2.31476412e+01) ==> Suspected discontinuity encountered at r=1.35999960e+00 (|T^5| = 2.00034087e+01) ==> Suspected discontinuity encountered at r=1.36999960e+00 (|T^5| = 1.72914900e+01) ==> Suspected discontinuity encountered at r=1.37999960e+00 (|T^5| = 1.49247744e+01) ==> Suspected discontinuity encountered at r=1.38999960e+00 (|T^5| = 1.29544408e+01) ==> Suspected discontinuity encountered at r=1.39999960e+00 (|T^5| = 1.12184544e+01) ==> Suspected discontinuity encountered at r=1.40999960e+00 (|T^5| = 9.72729998e+00) ==> Suspected discontinuity encountered at r=1.41999960e+00 (|T^5| = 8.45828731e+00) ==> Suspected discontinuity encountered at r=1.42999960e+00 (|T^5| = 7.34857314e+00) ==> Suspected discontinuity encountered at r=1.43999960e+00 (|T^5| = 6.39733636e+00) ==> Suspected discontinuity encountered at r=1.44999960e+00 (|T^5| = 5.56501951e+00) ==> Suspected discontinuity encountered at r=1.45999960e+00 (|T^5| = 4.86496838e+00) ==> Suspected discontinuity encountered at r=1.46999960e+00 (|T^5| = 4.23665385e+00) ==> Suspected discontinuity encountered at r=1.47999960e+00 (|T^5| = 3.69904339e+00) ==> Suspected discontinuity encountered at r=1.48999960e+00 (|T^5| = 3.24712942e+00) ==> Suspected discontinuity encountered at r=1.49999960e+00 (|T^5| = 2.81944838e+00) ==> Suspected discontinuity encountered at r=1.50999960e+00 (|T^5| = 2.49439589e+00) ==> Suspected discontinuity encountered at r=1.51999960e+00 (|T^5| = 2.16530902e+00) ==> Suspected discontinuity encountered at r=1.52999960e+00 (|T^5| = 1.91500461e+00) ==> Suspected discontinuity encountered at r=1.53999960e+00 (|T^5| = 1.67128348e+00) ==> Suspected discontinuity encountered at r=1.54999960e+00 (|T^5| = 1.47698983e+00) ==> Suspected discontinuity encountered at r=1.55999960e+00 (|T^5| = 1.29162190e+00) ==> Suspected discontinuity encountered at r=1.56999960e+00 (|T^5| = 1.14194013e+00) ==> Suspected discontinuity encountered at r=1.57999960e+00 (|T^5| = 1.00460323e+00) ==> Suspected discontinuity encountered at r=9.08999960e+00 (|T^5| = 2.32340212e+01) ----------------------------------------------------------------------------------------------------- DIMER Au--H ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.66999735e+00 -3.21013512e+00 30 60 none Cutoff separation: 5.95120500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.16210847e-03 ** NO ** 2nd-Deriv -3.71793420e-03 ** NO ** 3rd-Deriv 4.99152016e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [0.83500,5.95121] at 512 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuH.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuH.dat") ==> Suspected discontinuity encountered at r=8.54998676e-01 (|T^5| = 3.41945109e+00) ==> Suspected discontinuity encountered at r=8.64998676e-01 (|T^5| = 2.77614387e+00) ==> Suspected discontinuity encountered at r=8.74998676e-01 (|T^5| = 2.25923352e+00) ==> Suspected discontinuity encountered at r=8.84998676e-01 (|T^5| = 1.84285109e+00) ==> Suspected discontinuity encountered at r=8.94998676e-01 (|T^5| = 1.50662964e+00) ==> Suspected discontinuity encountered at r=9.04998676e-01 (|T^5| = 1.23449077e+00) ==> Suspected discontinuity encountered at r=9.14998676e-01 (|T^5| = 1.01370805e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuH.dat") ==> Suspected discontinuity encountered at r=8.54998676e-01 (|T^5| = 7.16774172e+01) ==> Suspected discontinuity encountered at r=8.64998676e-01 (|T^5| = 5.75242760e+01) ==> Suspected discontinuity encountered at r=8.74998676e-01 (|T^5| = 4.62820196e+01) ==> Suspected discontinuity encountered at r=8.84998676e-01 (|T^5| = 3.73285263e+01) ==> Suspected discontinuity encountered at r=8.94998676e-01 (|T^5| = 3.01795118e+01) ==> Suspected discontinuity encountered at r=9.04998676e-01 (|T^5| = 2.44570515e+01) ==> Suspected discontinuity encountered at r=9.14998676e-01 (|T^5| = 1.98652018e+01) ==> Suspected discontinuity encountered at r=9.24998676e-01 (|T^5| = 1.61717791e+01) ==> Suspected discontinuity encountered at r=9.34998676e-01 (|T^5| = 1.31940333e+01) ==> Suspected discontinuity encountered at r=9.44998676e-01 (|T^5| = 1.07877492e+01) ==> Suspected discontinuity encountered at r=9.54998676e-01 (|T^5| = 8.83892138e+00) ==> Suspected discontinuity encountered at r=9.64998676e-01 (|T^5| = 7.25709053e+00) ==> Suspected discontinuity encountered at r=9.74998676e-01 (|T^5| = 5.97039555e+00) ==> Suspected discontinuity encountered at r=9.84998676e-01 (|T^5| = 4.92154603e+00) ==> Suspected discontinuity encountered at r=9.94998676e-01 (|T^5| = 4.06482737e+00) ==> Suspected discontinuity encountered at r=1.00499868e+00 (|T^5| = 3.36361313e+00) ==> Suspected discontinuity encountered at r=1.01499868e+00 (|T^5| = 2.78855339e+00) ==> Suspected discontinuity encountered at r=1.02499868e+00 (|T^5| = 2.31602060e+00) ==> Suspected discontinuity encountered at r=1.03499868e+00 (|T^5| = 1.92700653e+00) ==> Suspected discontinuity encountered at r=1.04499868e+00 (|T^5| = 1.60614320e+00) ==> Suspected discontinuity encountered at r=1.05499868e+00 (|T^5| = 1.34101267e+00) ==> Suspected discontinuity encountered at r=1.06499868e+00 (|T^5| = 1.12153585e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuH.dat") ==> Suspected discontinuity encountered at r=8.54998676e-01 (|T^5| = 1.58588762e+03) ==> Suspected discontinuity encountered at r=8.64998676e-01 (|T^5| = 1.25815329e+03) ==> Suspected discontinuity encountered at r=8.74998676e-01 (|T^5| = 1.00072572e+03) ==> Suspected discontinuity encountered at r=8.84998676e-01 (|T^5| = 7.98072182e+02) ==> Suspected discontinuity encountered at r=8.94998676e-01 (|T^5| = 6.38081995e+02) ==> Suspected discontinuity encountered at r=9.04998676e-01 (|T^5| = 5.11349805e+02) ==> Suspected discontinuity encountered at r=9.14998676e-01 (|T^5| = 4.10906892e+02) ==> Suspected discontinuity encountered at r=9.24998676e-01 (|T^5| = 3.30858470e+02) ==> Suspected discontinuity encountered at r=9.34998676e-01 (|T^5| = 2.67096609e+02) ==> Suspected discontinuity encountered at r=9.44998676e-01 (|T^5| = 2.16073682e+02) ==> Suspected discontinuity encountered at r=9.54998676e-01 (|T^5| = 1.75201788e+02) ==> Suspected discontinuity encountered at r=9.64998676e-01 (|T^5| = 1.42377348e+02) ==> Suspected discontinuity encountered at r=9.74998676e-01 (|T^5| = 1.15919215e+02) ==> Suspected discontinuity encountered at r=9.84998676e-01 (|T^5| = 9.46175256e+01) ==> Suspected discontinuity encountered at r=9.94998676e-01 (|T^5| = 7.73434569e+01) ==> Suspected discontinuity encountered at r=1.00499868e+00 (|T^5| = 6.33831598e+01) ==> Suspected discontinuity encountered at r=1.01499868e+00 (|T^5| = 5.20343884e+01) ==> Suspected discontinuity encountered at r=1.02499868e+00 (|T^5| = 4.27864156e+01) ==> Suspected discontinuity encountered at r=1.03499868e+00 (|T^5| = 3.52737978e+01) ==> Suspected discontinuity encountered at r=1.04499868e+00 (|T^5| = 2.91091705e+01) ==> Suspected discontinuity encountered at r=1.05499868e+00 (|T^5| = 2.40854611e+01) ==> Suspected discontinuity encountered at r=1.06499868e+00 (|T^5| = 1.99480906e+01) ==> Suspected discontinuity encountered at r=1.07499868e+00 (|T^5| = 1.65624568e+01) ==> Suspected discontinuity encountered at r=1.08499868e+00 (|T^5| = 1.37672053e+01) ==> Suspected discontinuity encountered at r=1.09499868e+00 (|T^5| = 1.14683676e+01) ==> Suspected discontinuity encountered at r=1.10499868e+00 (|T^5| = 9.56493276e+00) ==> Suspected discontinuity encountered at r=1.11499868e+00 (|T^5| = 7.99234724e+00) ==> Suspected discontinuity encountered at r=1.12499868e+00 (|T^5| = 6.68955747e+00) ==> Suspected discontinuity encountered at r=1.13499868e+00 (|T^5| = 5.60559209e+00) ==> Suspected discontinuity encountered at r=1.14499868e+00 (|T^5| = 4.70722434e+00) ==> Suspected discontinuity encountered at r=1.15499868e+00 (|T^5| = 3.95700862e+00) ==> Suspected discontinuity encountered at r=1.16499868e+00 (|T^5| = 3.33140951e+00) ==> Suspected discontinuity encountered at r=1.17499868e+00 (|T^5| = 2.80951405e+00) ==> Suspected discontinuity encountered at r=1.18499868e+00 (|T^5| = 2.37204455e+00) ==> Suspected discontinuity encountered at r=1.19499868e+00 (|T^5| = 2.00671930e+00) ==> Suspected discontinuity encountered at r=1.20499868e+00 (|T^5| = 1.69791170e+00) ==> Suspected discontinuity encountered at r=1.21499868e+00 (|T^5| = 1.44066226e+00) ==> Suspected discontinuity encountered at r=1.22499868e+00 (|T^5| = 1.22296372e+00) ==> Suspected discontinuity encountered at r=1.23499868e+00 (|T^5| = 1.03964334e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--He ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.63999731e+00 -4.65623728e-02 30 60 none Cutoff separation: 5.84429500e+00 -2.84497699e-14 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -2.84497699e-14 yes 1st-Deriv 4.67048911e-05 ** NO ** 2nd-Deriv -5.59173246e-05 ** NO ** 3rd-Deriv 7.64906789e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [0.82000,5.84429] at 503 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuHe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuHe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuHe.dat") ==> Suspected discontinuity encountered at r=8.39998655e-01 (|T^5| = 1.16891229e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuHe.dat") ==> Suspected discontinuity encountered at r=8.39998655e-01 (|T^5| = 2.63235730e+01) ==> Suspected discontinuity encountered at r=8.49998655e-01 (|T^5| = 2.07974004e+01) ==> Suspected discontinuity encountered at r=8.59998655e-01 (|T^5| = 1.64762562e+01) ==> Suspected discontinuity encountered at r=8.69998655e-01 (|T^5| = 1.30885966e+01) ==> Suspected discontinuity encountered at r=8.79998655e-01 (|T^5| = 1.04241094e+01) ==> Suspected discontinuity encountered at r=8.89998655e-01 (|T^5| = 8.32372351e+00) ==> Suspected discontinuity encountered at r=8.99998655e-01 (|T^5| = 6.66321266e+00) ==> Suspected discontinuity encountered at r=9.09998655e-01 (|T^5| = 5.34647475e+00) ==> Suspected discontinuity encountered at r=9.19998655e-01 (|T^5| = 4.30106945e+00) ==> Suspected discontinuity encountered at r=9.29998655e-01 (|T^5| = 3.46739416e+00) ==> Suspected discontinuity encountered at r=9.39998655e-01 (|T^5| = 2.80231831e+00) ==> Suspected discontinuity encountered at r=9.49998655e-01 (|T^5| = 2.26949966e+00) ==> Suspected discontinuity encountered at r=9.59998655e-01 (|T^5| = 1.84211067e+00) ==> Suspected discontinuity encountered at r=9.69998655e-01 (|T^5| = 1.49867344e+00) ==> Suspected discontinuity encountered at r=9.79998655e-01 (|T^5| = 1.22148794e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--Hf ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.10999998e+00 -2.78106930e+00 33 66 none Cutoff separation: 1.10827900e+01 -5.05383973e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -5.05383973e-12 yes 1st-Deriv 1.47103755e-03 ** NO ** 2nd-Deriv -9.28732844e-04 ** NO ** 3rd-Deriv 6.69940029e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.55500,11.08279] at 953 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuHf.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuHf.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuHf.dat") ==> Suspected discontinuity encountered at r=1.57499999e+00 (|T^5| = 1.02637114e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuHf.dat") ==> Suspected discontinuity encountered at r=1.57499999e+00 (|T^5| = 1.22826194e+01) ==> Suspected discontinuity encountered at r=1.58499999e+00 (|T^5| = 1.09592243e+01) ==> Suspected discontinuity encountered at r=1.59499999e+00 (|T^5| = 9.54974063e+00) ==> Suspected discontinuity encountered at r=1.60499999e+00 (|T^5| = 8.49207741e+00) ==> Suspected discontinuity encountered at r=1.61499999e+00 (|T^5| = 7.49809474e+00) ==> Suspected discontinuity encountered at r=1.62499999e+00 (|T^5| = 6.61255310e+00) ==> Suspected discontinuity encountered at r=1.63499999e+00 (|T^5| = 5.85257306e+00) ==> Suspected discontinuity encountered at r=1.64499999e+00 (|T^5| = 5.20235244e+00) ==> Suspected discontinuity encountered at r=1.65499999e+00 (|T^5| = 4.58786944e+00) ==> Suspected discontinuity encountered at r=1.66499999e+00 (|T^5| = 4.07325331e+00) ==> Suspected discontinuity encountered at r=1.67499999e+00 (|T^5| = 3.62341407e+00) ==> Suspected discontinuity encountered at r=1.68499999e+00 (|T^5| = 3.20848672e+00) ==> Suspected discontinuity encountered at r=1.69499999e+00 (|T^5| = 2.83743451e+00) ==> Suspected discontinuity encountered at r=1.70499999e+00 (|T^5| = 2.58710698e+00) ==> Suspected discontinuity encountered at r=1.71499999e+00 (|T^5| = 2.22039685e+00) ==> Suspected discontinuity encountered at r=1.72499999e+00 (|T^5| = 2.01462871e+00) ==> Suspected discontinuity encountered at r=1.73499999e+00 (|T^5| = 1.78918700e+00) ==> Suspected discontinuity encountered at r=1.74499999e+00 (|T^5| = 1.60828705e+00) ==> Suspected discontinuity encountered at r=1.75499999e+00 (|T^5| = 1.42426932e+00) ==> Suspected discontinuity encountered at r=1.76499999e+00 (|T^5| = 1.26550565e+00) ==> Suspected discontinuity encountered at r=1.77499999e+00 (|T^5| = 1.14701515e+00) ==> Suspected discontinuity encountered at r=1.78499999e+00 (|T^5| = 1.00889523e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--Hg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.67999600e+00 -3.23281967e-01 32 64 none Cutoff separation: 9.55043501e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.98434550e-04 ** NO ** 2nd-Deriv -1.45386087e-04 ** NO ** 3rd-Deriv 1.21608873e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.34000,9.55044] at 822 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuHg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuHg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuHg.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuHg.dat") ==> Suspected discontinuity encountered at r=1.35999800e+00 (|T^5| = 4.48652053e+00) ==> Suspected discontinuity encountered at r=1.36999800e+00 (|T^5| = 3.88882156e+00) ==> Suspected discontinuity encountered at r=1.37999800e+00 (|T^5| = 3.35344021e+00) ==> Suspected discontinuity encountered at r=1.38999800e+00 (|T^5| = 2.91098106e+00) ==> Suspected discontinuity encountered at r=1.39999800e+00 (|T^5| = 2.51846229e+00) ==> Suspected discontinuity encountered at r=1.40999800e+00 (|T^5| = 2.18982818e+00) ==> Suspected discontinuity encountered at r=1.41999800e+00 (|T^5| = 1.89797483e+00) ==> Suspected discontinuity encountered at r=1.42999800e+00 (|T^5| = 1.65183550e+00) ==> Suspected discontinuity encountered at r=1.43999800e+00 (|T^5| = 1.43624869e+00) ==> Suspected discontinuity encountered at r=1.44999800e+00 (|T^5| = 1.25421375e+00) ==> Suspected discontinuity encountered at r=1.45999800e+00 (|T^5| = 1.09032401e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--Ho ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.27999686e+00 -1.26016802e+00 33 66 none Cutoff separation: 1.16885900e+01 -1.33503126e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.33503126e-12 yes 1st-Deriv 6.32015169e-04 ** NO ** 2nd-Deriv -3.78339361e-04 ** NO ** 3rd-Deriv 2.58769828e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.64000,11.68859] at 1005 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuHo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuHo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuHo.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuHo.dat") ==> Suspected discontinuity encountered at r=1.65999843e+00 (|T^5| = 3.72671569e+00) ==> Suspected discontinuity encountered at r=1.66999843e+00 (|T^5| = 3.28798562e+00) ==> Suspected discontinuity encountered at r=1.67999843e+00 (|T^5| = 2.93237194e+00) ==> Suspected discontinuity encountered at r=1.68999843e+00 (|T^5| = 2.58985419e+00) ==> Suspected discontinuity encountered at r=1.69999843e+00 (|T^5| = 2.30482492e+00) ==> Suspected discontinuity encountered at r=1.70999843e+00 (|T^5| = 2.10362338e+00) ==> Suspected discontinuity encountered at r=1.71999843e+00 (|T^5| = 1.76816543e+00) ==> Suspected discontinuity encountered at r=1.72999843e+00 (|T^5| = 1.65044541e+00) ==> Suspected discontinuity encountered at r=1.73999843e+00 (|T^5| = 1.46110506e+00) ==> Suspected discontinuity encountered at r=1.74999843e+00 (|T^5| = 1.28726644e+00) ==> Suspected discontinuity encountered at r=1.75999843e+00 (|T^5| = 1.16054903e+00) ==> Suspected discontinuity encountered at r=1.76999843e+00 (|T^5| = 1.02821697e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--Hs ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.69999827e+00 -2.97126631e+00 32 64 none Cutoff separation: 9.62170499e+00 -1.08743453e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.08743453e-11 yes 1st-Deriv 1.81030434e-03 ** NO ** 2nd-Deriv -1.31648436e-03 ** NO ** 3rd-Deriv 1.09385037e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.35000,9.62170] at 828 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuHs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuHs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuHs.dat") ==> Suspected discontinuity encountered at r=1.36999914e+00 (|T^5| = 2.82142264e+00) ==> Suspected discontinuity encountered at r=1.37999914e+00 (|T^5| = 2.45825140e+00) ==> Suspected discontinuity encountered at r=1.38999914e+00 (|T^5| = 2.14398763e+00) ==> Suspected discontinuity encountered at r=1.39999914e+00 (|T^5| = 1.87169341e+00) ==> Suspected discontinuity encountered at r=1.40999914e+00 (|T^5| = 1.63558434e+00) ==> Suspected discontinuity encountered at r=1.41999914e+00 (|T^5| = 1.43060970e+00) ==> Suspected discontinuity encountered at r=1.42999914e+00 (|T^5| = 1.25246030e+00) ==> Suspected discontinuity encountered at r=1.43999914e+00 (|T^5| = 1.09756214e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuHs.dat") ==> Suspected discontinuity encountered at r=1.36999914e+00 (|T^5| = 3.90512530e+01) ==> Suspected discontinuity encountered at r=1.37999914e+00 (|T^5| = 3.37592084e+01) ==> Suspected discontinuity encountered at r=1.38999914e+00 (|T^5| = 2.91876800e+01) ==> Suspected discontinuity encountered at r=1.39999914e+00 (|T^5| = 2.53565409e+01) ==> Suspected discontinuity encountered at r=1.40999914e+00 (|T^5| = 2.19676731e+01) ==> Suspected discontinuity encountered at r=1.41999914e+00 (|T^5| = 1.90999670e+01) ==> Suspected discontinuity encountered at r=1.42999914e+00 (|T^5| = 1.65809773e+01) ==> Suspected discontinuity encountered at r=1.43999914e+00 (|T^5| = 1.44516020e+01) ==> Suspected discontinuity encountered at r=1.44999914e+00 (|T^5| = 1.25898042e+01) ==> Suspected discontinuity encountered at r=1.45999914e+00 (|T^5| = 1.09441761e+01) ==> Suspected discontinuity encountered at r=1.46999914e+00 (|T^5| = 9.60400278e+00) ==> Suspected discontinuity encountered at r=1.47999914e+00 (|T^5| = 8.33492072e+00) ==> Suspected discontinuity encountered at r=1.48999914e+00 (|T^5| = 7.32853824e+00) ==> Suspected discontinuity encountered at r=1.49999914e+00 (|T^5| = 6.39070741e+00) ==> Suspected discontinuity encountered at r=1.50999914e+00 (|T^5| = 5.60912659e+00) ==> Suspected discontinuity encountered at r=1.51999914e+00 (|T^5| = 4.90269399e+00) ==> Suspected discontinuity encountered at r=1.52999914e+00 (|T^5| = 4.31944411e+00) ==> Suspected discontinuity encountered at r=1.53999914e+00 (|T^5| = 3.78095009e+00) ==> Suspected discontinuity encountered at r=1.54999914e+00 (|T^5| = 3.32686772e+00) ==> Suspected discontinuity encountered at r=1.55999914e+00 (|T^5| = 2.92380934e+00) ==> Suspected discontinuity encountered at r=1.56999914e+00 (|T^5| = 2.57803154e+00) ==> Suspected discontinuity encountered at r=1.57999914e+00 (|T^5| = 2.26881245e+00) ==> Suspected discontinuity encountered at r=1.58999914e+00 (|T^5| = 2.00070169e+00) ==> Suspected discontinuity encountered at r=1.59999914e+00 (|T^5| = 1.76353492e+00) ==> Suspected discontinuity encountered at r=1.60999914e+00 (|T^5| = 1.56127657e+00) ==> Suspected discontinuity encountered at r=1.61999914e+00 (|T^5| = 1.37697839e+00) ==> Suspected discontinuity encountered at r=1.62999914e+00 (|T^5| = 1.21812687e+00) ==> Suspected discontinuity encountered at r=1.63999914e+00 (|T^5| = 1.07968611e+00) ==> Suspected discontinuity encountered at r=9.58999914e+00 (|T^5| = 2.81039949e+01) ----------------------------------------------------------------------------------------------------- DIMER Au--I ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.74999834e+00 -1.88217291e+00 32 64 none Cutoff separation: 9.79988501e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.12590141e-03 ** NO ** 2nd-Deriv -8.03999885e-04 ** NO ** 3rd-Deriv 6.55458113e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.37500,9.79989] at 843 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuI.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuI.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuI.dat") ==> Suspected discontinuity encountered at r=1.39499917e+00 (|T^5| = 1.58147789e+00) ==> Suspected discontinuity encountered at r=1.40499917e+00 (|T^5| = 1.38132115e+00) ==> Suspected discontinuity encountered at r=1.41499917e+00 (|T^5| = 1.20763480e+00) ==> Suspected discontinuity encountered at r=1.42499917e+00 (|T^5| = 1.05679222e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuI.dat") ==> Suspected discontinuity encountered at r=1.39499917e+00 (|T^5| = 2.14585849e+01) ==> Suspected discontinuity encountered at r=1.40499917e+00 (|T^5| = 1.86787854e+01) ==> Suspected discontinuity encountered at r=1.41499917e+00 (|T^5| = 1.61146328e+01) ==> Suspected discontinuity encountered at r=1.42499917e+00 (|T^5| = 1.40959189e+01) ==> Suspected discontinuity encountered at r=1.43499917e+00 (|T^5| = 1.21941115e+01) ==> Suspected discontinuity encountered at r=1.44499917e+00 (|T^5| = 1.06440990e+01) ==> Suspected discontinuity encountered at r=1.45499917e+00 (|T^5| = 9.29123213e+00) ==> Suspected discontinuity encountered at r=1.46499917e+00 (|T^5| = 8.07917853e+00) ==> Suspected discontinuity encountered at r=1.47499917e+00 (|T^5| = 7.05816655e+00) ==> Suspected discontinuity encountered at r=1.48499917e+00 (|T^5| = 6.18316509e+00) ==> Suspected discontinuity encountered at r=1.49499917e+00 (|T^5| = 5.39403244e+00) ==> Suspected discontinuity encountered at r=1.50499917e+00 (|T^5| = 4.72752046e+00) ==> Suspected discontinuity encountered at r=1.51499917e+00 (|T^5| = 4.14494596e+00) ==> Suspected discontinuity encountered at r=1.52499917e+00 (|T^5| = 3.62853266e+00) ==> Suspected discontinuity encountered at r=1.53499917e+00 (|T^5| = 3.19397518e+00) ==> Suspected discontinuity encountered at r=1.54499917e+00 (|T^5| = 2.79375134e+00) ==> Suspected discontinuity encountered at r=1.55499917e+00 (|T^5| = 2.47137843e+00) ==> Suspected discontinuity encountered at r=1.56499917e+00 (|T^5| = 2.16331698e+00) ==> Suspected discontinuity encountered at r=1.57499917e+00 (|T^5| = 1.90616273e+00) ==> Suspected discontinuity encountered at r=1.58499917e+00 (|T^5| = 1.68695440e+00) ==> Suspected discontinuity encountered at r=1.59499917e+00 (|T^5| = 1.48013315e+00) ==> Suspected discontinuity encountered at r=1.60499917e+00 (|T^5| = 1.31296016e+00) ==> Suspected discontinuity encountered at r=1.61499917e+00 (|T^5| = 1.15417109e+00) ==> Suspected discontinuity encountered at r=1.62499917e+00 (|T^5| = 1.02626010e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--In ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.77999614e+00 -1.36641017e+00 34 68 none Cutoff separation: 9.90678999e+00 -5.98271562e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -5.98271562e-12 yes 1st-Deriv 8.08553763e-04 ** NO ** 2nd-Deriv -5.71073615e-04 ** NO ** 3rd-Deriv 4.60843428e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.39000,9.90679] at 852 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuIn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuIn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuIn.dat") ==> Suspected discontinuity encountered at r=1.40999807e+00 (|T^5| = 1.06797567e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuIn.dat") ==> Suspected discontinuity encountered at r=1.40999807e+00 (|T^5| = 1.43459411e+01) ==> Suspected discontinuity encountered at r=1.41999807e+00 (|T^5| = 1.24660328e+01) ==> Suspected discontinuity encountered at r=1.42999807e+00 (|T^5| = 1.08318516e+01) ==> Suspected discontinuity encountered at r=1.43999807e+00 (|T^5| = 9.44181539e+00) ==> Suspected discontinuity encountered at r=1.44999807e+00 (|T^5| = 8.20003556e+00) ==> Suspected discontinuity encountered at r=1.45999807e+00 (|T^5| = 7.17439765e+00) ==> Suspected discontinuity encountered at r=1.46999807e+00 (|T^5| = 6.24146568e+00) ==> Suspected discontinuity encountered at r=1.47999807e+00 (|T^5| = 5.46692668e+00) ==> Suspected discontinuity encountered at r=1.48999807e+00 (|T^5| = 4.77022819e+00) ==> Suspected discontinuity encountered at r=1.49999807e+00 (|T^5| = 4.17890722e+00) ==> Suspected discontinuity encountered at r=1.50999807e+00 (|T^5| = 3.65601877e+00) ==> Suspected discontinuity encountered at r=1.51999807e+00 (|T^5| = 3.21509948e+00) ==> Suspected discontinuity encountered at r=1.52999807e+00 (|T^5| = 2.80383818e+00) ==> Suspected discontinuity encountered at r=1.53999807e+00 (|T^5| = 2.48248644e+00) ==> Suspected discontinuity encountered at r=1.54999807e+00 (|T^5| = 2.16065823e+00) ==> Suspected discontinuity encountered at r=1.55999807e+00 (|T^5| = 1.92049733e+00) ==> Suspected discontinuity encountered at r=1.56999807e+00 (|T^5| = 1.67590594e+00) ==> Suspected discontinuity encountered at r=1.57999807e+00 (|T^5| = 1.48407155e+00) ==> Suspected discontinuity encountered at r=1.58999807e+00 (|T^5| = 1.30489369e+00) ==> Suspected discontinuity encountered at r=1.59999807e+00 (|T^5| = 1.15458569e+00) ==> Suspected discontinuity encountered at r=1.60999807e+00 (|T^5| = 1.01657745e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--Ir ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.76999500e+00 -2.91914609e+00 32 64 none Cutoff separation: 9.87113999e+00 -1.23986585e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.23986585e-11 yes 1st-Deriv 1.73361208e-03 ** NO ** 2nd-Deriv -1.22885534e-03 ** NO ** 3rd-Deriv 9.95239706e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.38500,9.87114] at 849 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuIr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuIr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuIr.dat") ==> Suspected discontinuity encountered at r=1.40499750e+00 (|T^5| = 2.33710519e+00) ==> Suspected discontinuity encountered at r=1.41499750e+00 (|T^5| = 2.04321896e+00) ==> Suspected discontinuity encountered at r=1.42499750e+00 (|T^5| = 1.78804354e+00) ==> Suspected discontinuity encountered at r=1.43499750e+00 (|T^5| = 1.56609652e+00) ==> Suspected discontinuity encountered at r=1.44499750e+00 (|T^5| = 1.37306233e+00) ==> Suspected discontinuity encountered at r=1.45499750e+00 (|T^5| = 1.20482431e+00) ==> Suspected discontinuity encountered at r=1.46499750e+00 (|T^5| = 1.05820042e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuIr.dat") ==> Suspected discontinuity encountered at r=1.40499750e+00 (|T^5| = 3.14879743e+01) ==> Suspected discontinuity encountered at r=1.41499750e+00 (|T^5| = 2.74055269e+01) ==> Suspected discontinuity encountered at r=1.42499750e+00 (|T^5| = 2.37325113e+01) ==> Suspected discontinuity encountered at r=1.43499750e+00 (|T^5| = 2.07048730e+01) ==> Suspected discontinuity encountered at r=1.44499750e+00 (|T^5| = 1.79848497e+01) ==> Suspected discontinuity encountered at r=1.45499750e+00 (|T^5| = 1.57041787e+01) ==> Suspected discontinuity encountered at r=1.46499750e+00 (|T^5| = 1.36938100e+01) ==> Suspected discontinuity encountered at r=1.47499750e+00 (|T^5| = 1.19278569e+01) ==> Suspected discontinuity encountered at r=1.48499750e+00 (|T^5| = 1.04714617e+01) ==> Suspected discontinuity encountered at r=1.49499750e+00 (|T^5| = 9.11446844e+00) ==> Suspected discontinuity encountered at r=1.50499750e+00 (|T^5| = 8.00894998e+00) ==> Suspected discontinuity encountered at r=1.51499750e+00 (|T^5| = 7.00142490e+00) ==> Suspected discontinuity encountered at r=1.52499750e+00 (|T^5| = 6.15801854e+00) ==> Suspected discontinuity encountered at r=1.53499750e+00 (|T^5| = 5.38021248e+00) ==> Suspected discontinuity encountered at r=1.54499750e+00 (|T^5| = 4.74986948e+00) ==> Suspected discontinuity encountered at r=1.55499750e+00 (|T^5| = 4.16350519e+00) ==> Suspected discontinuity encountered at r=1.56499750e+00 (|T^5| = 3.66695332e+00) ==> Suspected discontinuity encountered at r=1.57499750e+00 (|T^5| = 3.23022165e+00) ==> Suspected discontinuity encountered at r=1.58499750e+00 (|T^5| = 2.84763301e+00) ==> Suspected discontinuity encountered at r=1.59499750e+00 (|T^5| = 2.50582772e+00) ==> Suspected discontinuity encountered at r=1.60499750e+00 (|T^5| = 2.21963767e+00) ==> Suspected discontinuity encountered at r=1.61499750e+00 (|T^5| = 1.95984317e+00) ==> Suspected discontinuity encountered at r=1.62499750e+00 (|T^5| = 1.72720865e+00) ==> Suspected discontinuity encountered at r=1.63499750e+00 (|T^5| = 1.53340535e+00) ==> Suspected discontinuity encountered at r=1.64499750e+00 (|T^5| = 1.35479012e+00) ==> Suspected discontinuity encountered at r=1.65499750e+00 (|T^5| = 1.20483369e+00) ==> Suspected discontinuity encountered at r=1.66499750e+00 (|T^5| = 1.06142757e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--K ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.38999814e+00 -1.12687840e+00 33 66 none Cutoff separation: 1.20805900e+01 -9.96195097e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -9.96195097e-13 yes 1st-Deriv 5.46827258e-04 ** NO ** 2nd-Deriv -3.16721948e-04 ** NO ** 3rd-Deriv 2.09596610e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.69500,12.08059] at 1039 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuK.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuK.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuK.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuK.dat") ==> Suspected discontinuity encountered at r=1.71499907e+00 (|T^5| = 2.52010102e+00) ==> Suspected discontinuity encountered at r=1.72499907e+00 (|T^5| = 2.31207429e+00) ==> Suspected discontinuity encountered at r=1.73499907e+00 (|T^5| = 2.03358357e+00) ==> Suspected discontinuity encountered at r=1.74499907e+00 (|T^5| = 1.83177508e+00) ==> Suspected discontinuity encountered at r=1.75499907e+00 (|T^5| = 1.63534828e+00) ==> Suspected discontinuity encountered at r=1.76499907e+00 (|T^5| = 1.42835914e+00) ==> Suspected discontinuity encountered at r=1.77499907e+00 (|T^5| = 1.32242271e+00) ==> Suspected discontinuity encountered at r=1.78499907e+00 (|T^5| = 1.14332025e+00) ==> Suspected discontinuity encountered at r=1.79499907e+00 (|T^5| = 1.04121671e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--Kr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.52000026e+00 -1.99689765e-01 32 64 none Cutoff separation: 8.98025999e+00 -7.76277832e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -7.76277832e-13 yes 1st-Deriv 1.30355782e-04 ** NO ** 2nd-Deriv -1.01568149e-04 ** NO ** 3rd-Deriv 9.04196596e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.26000,8.98026] at 773 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuKr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuKr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuKr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuKr.dat") ==> Suspected discontinuity encountered at r=1.28000013e+00 (|T^5| = 4.43933374e+00) ==> Suspected discontinuity encountered at r=1.29000013e+00 (|T^5| = 3.80223688e+00) ==> Suspected discontinuity encountered at r=1.30000013e+00 (|T^5| = 3.26039340e+00) ==> Suspected discontinuity encountered at r=1.31000013e+00 (|T^5| = 2.79516688e+00) ==> Suspected discontinuity encountered at r=1.32000013e+00 (|T^5| = 2.40654805e+00) ==> Suspected discontinuity encountered at r=1.33000013e+00 (|T^5| = 2.06607069e+00) ==> Suspected discontinuity encountered at r=1.34000013e+00 (|T^5| = 1.78234337e+00) ==> Suspected discontinuity encountered at r=1.35000013e+00 (|T^5| = 1.53594238e+00) ==> Suspected discontinuity encountered at r=1.36000013e+00 (|T^5| = 1.32414855e+00) ==> Suspected discontinuity encountered at r=1.37000013e+00 (|T^5| = 1.14675905e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--La ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.42999707e+00 -2.39840615e+00 33 66 none Cutoff separation: 1.22231400e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.15026809e-03 ** NO ** 2nd-Deriv -6.58466695e-04 ** NO ** 3rd-Deriv 4.30647867e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.71500,12.22314] at 1051 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuLa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuLa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuLa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuLa.dat") ==> Suspected discontinuity encountered at r=1.73499854e+00 (|T^5| = 4.98413285e+00) ==> Suspected discontinuity encountered at r=1.74499854e+00 (|T^5| = 4.47494738e+00) ==> Suspected discontinuity encountered at r=1.75499854e+00 (|T^5| = 3.99653741e+00) ==> Suspected discontinuity encountered at r=1.76499854e+00 (|T^5| = 3.55413757e+00) ==> Suspected discontinuity encountered at r=1.77499854e+00 (|T^5| = 3.17242699e+00) ==> Suspected discontinuity encountered at r=1.78499854e+00 (|T^5| = 2.84377086e+00) ==> Suspected discontinuity encountered at r=1.79499854e+00 (|T^5| = 2.54393972e+00) ==> Suspected discontinuity encountered at r=1.80499854e+00 (|T^5| = 2.27028777e+00) ==> Suspected discontinuity encountered at r=1.81499854e+00 (|T^5| = 2.04329852e+00) ==> Suspected discontinuity encountered at r=1.82499854e+00 (|T^5| = 1.82204820e+00) ==> Suspected discontinuity encountered at r=1.83499854e+00 (|T^5| = 1.63560595e+00) ==> Suspected discontinuity encountered at r=1.84499854e+00 (|T^5| = 1.46827108e+00) ==> Suspected discontinuity encountered at r=1.85499854e+00 (|T^5| = 1.32872918e+00) ==> Suspected discontinuity encountered at r=1.86499854e+00 (|T^5| = 1.17396945e+00) ==> Suspected discontinuity encountered at r=1.87499854e+00 (|T^5| = 1.06184287e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--Li ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.63999707e+00 -1.55423660e+00 32 64 none Cutoff separation: 9.40789001e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 9.68467951e-04 ** NO ** 2nd-Deriv -7.20308303e-04 ** NO ** 3rd-Deriv 6.11724918e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.32000,9.40789] at 809 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuLi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuLi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuLi.dat") ==> Suspected discontinuity encountered at r=1.33999853e+00 (|T^5| = 1.71408146e+00) ==> Suspected discontinuity encountered at r=1.34999853e+00 (|T^5| = 1.48889315e+00) ==> Suspected discontinuity encountered at r=1.35999853e+00 (|T^5| = 1.29463842e+00) ==> Suspected discontinuity encountered at r=1.36999853e+00 (|T^5| = 1.12685378e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuLi.dat") ==> Suspected discontinuity encountered at r=1.33999853e+00 (|T^5| = 2.42415948e+01) ==> Suspected discontinuity encountered at r=1.34999853e+00 (|T^5| = 2.08899102e+01) ==> Suspected discontinuity encountered at r=1.35999853e+00 (|T^5| = 1.80261778e+01) ==> Suspected discontinuity encountered at r=1.36999853e+00 (|T^5| = 1.55933414e+01) ==> Suspected discontinuity encountered at r=1.37999853e+00 (|T^5| = 1.34783388e+01) ==> Suspected discontinuity encountered at r=1.38999853e+00 (|T^5| = 1.16665867e+01) ==> Suspected discontinuity encountered at r=1.39999853e+00 (|T^5| = 1.01215957e+01) ==> Suspected discontinuity encountered at r=1.40999853e+00 (|T^5| = 8.77679411e+00) ==> Suspected discontinuity encountered at r=1.41999853e+00 (|T^5| = 7.62635325e+00) ==> Suspected discontinuity encountered at r=1.42999853e+00 (|T^5| = 6.62301232e+00) ==> Suspected discontinuity encountered at r=1.43999853e+00 (|T^5| = 5.77912486e+00) ==> Suspected discontinuity encountered at r=1.44999853e+00 (|T^5| = 5.01231926e+00) ==> Suspected discontinuity encountered at r=1.45999853e+00 (|T^5| = 4.38887237e+00) ==> Suspected discontinuity encountered at r=1.46999853e+00 (|T^5| = 3.82112860e+00) ==> Suspected discontinuity encountered at r=1.47999853e+00 (|T^5| = 3.34180369e+00) ==> Suspected discontinuity encountered at r=1.48999853e+00 (|T^5| = 2.91533001e+00) ==> Suspected discontinuity encountered at r=1.49999853e+00 (|T^5| = 2.56041137e+00) ==> Suspected discontinuity encountered at r=1.50999853e+00 (|T^5| = 2.23595563e+00) ==> Suspected discontinuity encountered at r=1.51999853e+00 (|T^5| = 1.96041678e+00) ==> Suspected discontinuity encountered at r=1.52999853e+00 (|T^5| = 1.72233986e+00) ==> Suspected discontinuity encountered at r=1.53999853e+00 (|T^5| = 1.51601706e+00) ==> Suspected discontinuity encountered at r=1.54999853e+00 (|T^5| = 1.31905944e+00) ==> Suspected discontinuity encountered at r=1.55999853e+00 (|T^5| = 1.17685318e+00) ==> Suspected discontinuity encountered at r=1.56999853e+00 (|T^5| = 1.02519035e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--Lr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.96999530e+00 -1.72287466e+00 34 68 none Cutoff separation: 1.05838900e+01 -3.56848925e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -3.56848925e-12 yes 1st-Deriv 9.54254862e-04 ** NO ** 2nd-Deriv -6.30863230e-04 ** NO ** 3rd-Deriv 4.76523313e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.48500,10.58389] at 910 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuLr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuLr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuLr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuLr.dat") ==> Suspected discontinuity encountered at r=1.50499765e+00 (|T^5| = 1.09000956e+01) ==> Suspected discontinuity encountered at r=1.51499765e+00 (|T^5| = 9.55508820e+00) ==> Suspected discontinuity encountered at r=1.52499765e+00 (|T^5| = 8.37903820e+00) ==> Suspected discontinuity encountered at r=1.53499765e+00 (|T^5| = 7.35242422e+00) ==> Suspected discontinuity encountered at r=1.54499765e+00 (|T^5| = 6.45100408e+00) ==> Suspected discontinuity encountered at r=1.55499765e+00 (|T^5| = 5.69018906e+00) ==> Suspected discontinuity encountered at r=1.56499765e+00 (|T^5| = 4.99718091e+00) ==> Suspected discontinuity encountered at r=1.57499765e+00 (|T^5| = 4.39347170e+00) ==> Suspected discontinuity encountered at r=1.58499765e+00 (|T^5| = 3.88484384e+00) ==> Suspected discontinuity encountered at r=1.59499765e+00 (|T^5| = 3.42458700e+00) ==> Suspected discontinuity encountered at r=1.60499765e+00 (|T^5| = 3.01697440e+00) ==> Suspected discontinuity encountered at r=1.61499765e+00 (|T^5| = 2.66786130e+00) ==> Suspected discontinuity encountered at r=1.62499765e+00 (|T^5| = 2.36473225e+00) ==> Suspected discontinuity encountered at r=1.63499765e+00 (|T^5| = 2.08072448e+00) ==> Suspected discontinuity encountered at r=1.64499765e+00 (|T^5| = 1.85758238e+00) ==> Suspected discontinuity encountered at r=1.65499765e+00 (|T^5| = 1.62719722e+00) ==> Suspected discontinuity encountered at r=1.66499765e+00 (|T^5| = 1.46114371e+00) ==> Suspected discontinuity encountered at r=1.67499765e+00 (|T^5| = 1.28610201e+00) ==> Suspected discontinuity encountered at r=1.68499765e+00 (|T^5| = 1.14424442e+00) ==> Suspected discontinuity encountered at r=1.69499765e+00 (|T^5| = 1.01075513e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--Lu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.22999679e+00 -1.81606931e+00 34 68 none Cutoff separation: 1.15103900e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 9.24927865e-04 ** NO ** 2nd-Deriv -5.62278495e-04 ** NO ** 3rd-Deriv 3.90383187e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.61500,11.51039] at 990 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuLu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuLu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuLu.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuLu.dat") ==> Suspected discontinuity encountered at r=1.63499839e+00 (|T^5| = 6.02382496e+00) ==> Suspected discontinuity encountered at r=1.64499839e+00 (|T^5| = 5.33203574e+00) ==> Suspected discontinuity encountered at r=1.65499839e+00 (|T^5| = 4.72601125e+00) ==> Suspected discontinuity encountered at r=1.66499839e+00 (|T^5| = 4.20231442e+00) ==> Suspected discontinuity encountered at r=1.67499839e+00 (|T^5| = 3.71049487e+00) ==> Suspected discontinuity encountered at r=1.68499839e+00 (|T^5| = 3.31526704e+00) ==> Suspected discontinuity encountered at r=1.69499839e+00 (|T^5| = 2.90679006e+00) ==> Suspected discontinuity encountered at r=1.70499839e+00 (|T^5| = 2.67401165e+00) ==> Suspected discontinuity encountered at r=1.71499839e+00 (|T^5| = 2.27566484e+00) ==> Suspected discontinuity encountered at r=1.72499839e+00 (|T^5| = 2.06225681e+00) ==> Suspected discontinuity encountered at r=1.73499839e+00 (|T^5| = 1.87065609e+00) ==> Suspected discontinuity encountered at r=1.74499839e+00 (|T^5| = 1.63088537e+00) ==> Suspected discontinuity encountered at r=1.75499839e+00 (|T^5| = 1.46498157e+00) ==> Suspected discontinuity encountered at r=1.76499839e+00 (|T^5| = 1.31598592e+00) ==> Suspected discontinuity encountered at r=1.77499839e+00 (|T^5| = 1.16918787e+00) ==> Suspected discontinuity encountered at r=1.78499839e+00 (|T^5| = 1.04063645e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--Lv ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.10999998e+00 -1.98349419e+00 33 66 none Cutoff separation: 1.10827900e+01 -3.60446308e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -3.60446308e-12 yes 1st-Deriv 1.04916279e-03 ** NO ** 2nd-Deriv -6.62384142e-04 ** NO ** 3rd-Deriv 4.77809794e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.55500,11.08279] at 953 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuLv.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuLv.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuLv.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuLv.dat") ==> Suspected discontinuity encountered at r=1.57499999e+00 (|T^5| = 8.77432849e+00) ==> Suspected discontinuity encountered at r=1.58499999e+00 (|T^5| = 7.80611686e+00) ==> Suspected discontinuity encountered at r=1.59499999e+00 (|T^5| = 6.81481723e+00) ==> Suspected discontinuity encountered at r=1.60499999e+00 (|T^5| = 6.05583870e+00) ==> Suspected discontinuity encountered at r=1.61499999e+00 (|T^5| = 5.34916787e+00) ==> Suspected discontinuity encountered at r=1.62499999e+00 (|T^5| = 4.71316736e+00) ==> Suspected discontinuity encountered at r=1.63499999e+00 (|T^5| = 4.17787332e+00) ==> Suspected discontinuity encountered at r=1.64499999e+00 (|T^5| = 3.70750421e+00) ==> Suspected discontinuity encountered at r=1.65499999e+00 (|T^5| = 3.27333993e+00) ==> Suspected discontinuity encountered at r=1.66499999e+00 (|T^5| = 2.90423010e+00) ==> Suspected discontinuity encountered at r=1.67499999e+00 (|T^5| = 2.58659066e+00) ==> Suspected discontinuity encountered at r=1.68499999e+00 (|T^5| = 2.28499858e+00) ==> Suspected discontinuity encountered at r=1.69499999e+00 (|T^5| = 2.02535665e+00) ==> Suspected discontinuity encountered at r=1.70499999e+00 (|T^5| = 1.84674659e+00) ==> Suspected discontinuity encountered at r=1.71499999e+00 (|T^5| = 1.58068379e+00) ==> Suspected discontinuity encountered at r=1.72499999e+00 (|T^5| = 1.43822741e+00) ==> Suspected discontinuity encountered at r=1.73499999e+00 (|T^5| = 1.27666602e+00) ==> Suspected discontinuity encountered at r=1.74499999e+00 (|T^5| = 1.14611008e+00) ==> Suspected discontinuity encountered at r=1.75499999e+00 (|T^5| = 1.01600343e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--Mc ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.97999643e+00 -2.07551533e+00 34 68 none Cutoff separation: 1.06194900e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.14574523e-03 ** NO ** 2nd-Deriv -7.54930290e-04 ** NO ** 3rd-Deriv 5.68181733e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.49000,10.61949] at 913 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuMc.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuMc.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuMc.dat") ==> Suspected discontinuity encountered at r=1.50999822e+00 (|T^5| = 1.01970545e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuMc.dat") ==> Suspected discontinuity encountered at r=1.50999822e+00 (|T^5| = 1.27783617e+01) ==> Suspected discontinuity encountered at r=1.51999822e+00 (|T^5| = 1.12342358e+01) ==> Suspected discontinuity encountered at r=1.52999822e+00 (|T^5| = 9.81364989e+00) ==> Suspected discontinuity encountered at r=1.53999822e+00 (|T^5| = 8.68342898e+00) ==> Suspected discontinuity encountered at r=1.54999822e+00 (|T^5| = 7.56179147e+00) ==> Suspected discontinuity encountered at r=1.55999822e+00 (|T^5| = 6.69882205e+00) ==> Suspected discontinuity encountered at r=1.56999822e+00 (|T^5| = 5.88405019e+00) ==> Suspected discontinuity encountered at r=1.57999822e+00 (|T^5| = 5.17222839e+00) ==> Suspected discontinuity encountered at r=1.58999822e+00 (|T^5| = 4.57857363e+00) ==> Suspected discontinuity encountered at r=1.59999822e+00 (|T^5| = 4.02533099e+00) ==> Suspected discontinuity encountered at r=1.60999822e+00 (|T^5| = 3.56779421e+00) ==> Suspected discontinuity encountered at r=1.61999822e+00 (|T^5| = 3.14234981e+00) ==> Suspected discontinuity encountered at r=1.62999822e+00 (|T^5| = 2.78792498e+00) ==> Suspected discontinuity encountered at r=1.63999822e+00 (|T^5| = 2.45731676e+00) ==> Suspected discontinuity encountered at r=1.64999822e+00 (|T^5| = 2.19218856e+00) ==> Suspected discontinuity encountered at r=1.65999822e+00 (|T^5| = 1.92371697e+00) ==> Suspected discontinuity encountered at r=1.66999822e+00 (|T^5| = 1.72458113e+00) ==> Suspected discontinuity encountered at r=1.67999822e+00 (|T^5| = 1.51735453e+00) ==> Suspected discontinuity encountered at r=1.68999822e+00 (|T^5| = 1.35572257e+00) ==> Suspected discontinuity encountered at r=1.69999822e+00 (|T^5| = 1.19888216e+00) ==> Suspected discontinuity encountered at r=1.70999822e+00 (|T^5| = 1.09144741e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--Md ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.08999771e+00 -1.03890911e+00 34 68 none Cutoff separation: 1.10114900e+01 -2.20348002e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.20348002e-12 yes 1st-Deriv 5.53091823e-04 ** NO ** 2nd-Deriv -3.51453034e-04 ** NO ** 3rd-Deriv 2.55161674e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.54500,11.01149] at 947 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuMd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuMd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuMd.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuMd.dat") ==> Suspected discontinuity encountered at r=1.56499885e+00 (|T^5| = 4.86418544e+00) ==> Suspected discontinuity encountered at r=1.57499885e+00 (|T^5| = 4.26029582e+00) ==> Suspected discontinuity encountered at r=1.58499885e+00 (|T^5| = 3.77210994e+00) ==> Suspected discontinuity encountered at r=1.59499885e+00 (|T^5| = 3.30820094e+00) ==> Suspected discontinuity encountered at r=1.60499885e+00 (|T^5| = 2.94260449e+00) ==> Suspected discontinuity encountered at r=1.61499885e+00 (|T^5| = 2.58171840e+00) ==> Suspected discontinuity encountered at r=1.62499885e+00 (|T^5| = 2.29277130e+00) ==> Suspected discontinuity encountered at r=1.63499885e+00 (|T^5| = 2.01961827e+00) ==> Suspected discontinuity encountered at r=1.64499885e+00 (|T^5| = 1.80323349e+00) ==> Suspected discontinuity encountered at r=1.65499885e+00 (|T^5| = 1.57928531e+00) ==> Suspected discontinuity encountered at r=1.66499885e+00 (|T^5| = 1.41511455e+00) ==> Suspected discontinuity encountered at r=1.67499885e+00 (|T^5| = 1.24890723e+00) ==> Suspected discontinuity encountered at r=1.68499885e+00 (|T^5| = 1.10845823e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--Mg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.76999500e+00 -4.25245077e-01 32 64 none Cutoff separation: 9.87114001e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.52542890e-04 ** NO ** 2nd-Deriv -1.79032744e-04 ** NO ** 3rd-Deriv 1.44910138e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.38500,9.87114] at 849 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuMg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuMg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuMg.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuMg.dat") ==> Suspected discontinuity encountered at r=1.40499750e+00 (|T^5| = 4.58671758e+00) ==> Suspected discontinuity encountered at r=1.41499750e+00 (|T^5| = 3.99216655e+00) ==> Suspected discontinuity encountered at r=1.42499750e+00 (|T^5| = 3.45729059e+00) ==> Suspected discontinuity encountered at r=1.43499750e+00 (|T^5| = 3.01574101e+00) ==> Suspected discontinuity encountered at r=1.44499750e+00 (|T^5| = 2.62087400e+00) ==> Suspected discontinuity encountered at r=1.45499750e+00 (|T^5| = 2.28677378e+00) ==> Suspected discontinuity encountered at r=1.46499750e+00 (|T^5| = 1.99540616e+00) ==> Suspected discontinuity encountered at r=1.47499750e+00 (|T^5| = 1.73717175e+00) ==> Suspected discontinuity encountered at r=1.48499750e+00 (|T^5| = 1.52581362e+00) ==> Suspected discontinuity encountered at r=1.49499750e+00 (|T^5| = 1.32759833e+00) ==> Suspected discontinuity encountered at r=1.50499750e+00 (|T^5| = 1.16655817e+00) ==> Suspected discontinuity encountered at r=1.51499750e+00 (|T^5| = 1.02009431e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--Mn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.74999834e+00 -1.17495623e+00 32 64 none Cutoff separation: 9.79988501e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 7.02849805e-04 ** NO ** 2nd-Deriv -5.01901107e-04 ** NO ** 3rd-Deriv 4.09173134e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.37500,9.79989] at 843 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuMn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuMn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuMn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuMn.dat") ==> Suspected discontinuity encountered at r=1.39499917e+00 (|T^5| = 1.33945424e+01) ==> Suspected discontinuity encountered at r=1.40499917e+00 (|T^5| = 1.16597912e+01) ==> Suspected discontinuity encountered at r=1.41499917e+00 (|T^5| = 1.00612504e+01) ==> Suspected discontinuity encountered at r=1.42499917e+00 (|T^5| = 8.79669717e+00) ==> Suspected discontinuity encountered at r=1.43499917e+00 (|T^5| = 7.61527415e+00) ==> Suspected discontinuity encountered at r=1.44499917e+00 (|T^5| = 6.64278123e+00) ==> Suspected discontinuity encountered at r=1.45499917e+00 (|T^5| = 5.80030584e+00) ==> Suspected discontinuity encountered at r=1.46499917e+00 (|T^5| = 5.04424396e+00) ==> Suspected discontinuity encountered at r=1.47499917e+00 (|T^5| = 4.40530020e+00) ==> Suspected discontinuity encountered at r=1.48499917e+00 (|T^5| = 3.86005001e+00) ==> Suspected discontinuity encountered at r=1.49499917e+00 (|T^5| = 3.36742208e+00) ==> Suspected discontinuity encountered at r=1.50499917e+00 (|T^5| = 2.95110695e+00) ==> Suspected discontinuity encountered at r=1.51499917e+00 (|T^5| = 2.58808253e+00) ==> Suspected discontinuity encountered at r=1.52499917e+00 (|T^5| = 2.26346835e+00) ==> Suspected discontinuity encountered at r=1.53499917e+00 (|T^5| = 1.99584677e+00) ==> Suspected discontinuity encountered at r=1.54499917e+00 (|T^5| = 1.74291253e+00) ==> Suspected discontinuity encountered at r=1.55499917e+00 (|T^5| = 1.54250975e+00) ==> Suspected discontinuity encountered at r=1.56499917e+00 (|T^5| = 1.35159823e+00) ==> Suspected discontinuity encountered at r=1.57499917e+00 (|T^5| = 1.18874933e+00) ==> Suspected discontinuity encountered at r=1.58499917e+00 (|T^5| = 1.05401451e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--Mo ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.89999856e+00 -3.20909547e+00 34 68 none Cutoff separation: 1.03344400e+01 -6.81271359e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -6.81271359e-12 yes 1st-Deriv 1.82034644e-03 ** NO ** 2nd-Deriv -1.23248957e-03 ** NO ** 3rd-Deriv 9.53433807e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.45000,10.33444] at 889 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuMo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuMo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuMo.dat") ==> Suspected discontinuity encountered at r=1.46999928e+00 (|T^5| = 1.89133486e+00) ==> Suspected discontinuity encountered at r=1.47999928e+00 (|T^5| = 1.66343246e+00) ==> Suspected discontinuity encountered at r=1.48999928e+00 (|T^5| = 1.46407820e+00) ==> Suspected discontinuity encountered at r=1.49999928e+00 (|T^5| = 1.28984326e+00) ==> Suspected discontinuity encountered at r=1.50999928e+00 (|T^5| = 1.13720277e+00) ==> Suspected discontinuity encountered at r=1.51999928e+00 (|T^5| = 1.00350553e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuMo.dat") ==> Suspected discontinuity encountered at r=1.46999928e+00 (|T^5| = 2.43702558e+01) ==> Suspected discontinuity encountered at r=1.47999928e+00 (|T^5| = 2.13152736e+01) ==> Suspected discontinuity encountered at r=1.48999928e+00 (|T^5| = 1.86129353e+01) ==> Suspected discontinuity encountered at r=1.49999928e+00 (|T^5| = 1.62937118e+01) ==> Suspected discontinuity encountered at r=1.50999928e+00 (|T^5| = 1.42606066e+01) ==> Suspected discontinuity encountered at r=1.51999928e+00 (|T^5| = 1.25471624e+01) ==> Suspected discontinuity encountered at r=1.52999928e+00 (|T^5| = 1.09297664e+01) ==> Suspected discontinuity encountered at r=1.53999928e+00 (|T^5| = 9.67922039e+00) ==> Suspected discontinuity encountered at r=1.54999928e+00 (|T^5| = 8.44994445e+00) ==> Suspected discontinuity encountered at r=1.55999928e+00 (|T^5| = 7.45939421e+00) ==> Suspected discontinuity encountered at r=1.56999928e+00 (|T^5| = 6.56449201e+00) ==> Suspected discontinuity encountered at r=1.57999928e+00 (|T^5| = 5.77245890e+00) ==> Suspected discontinuity encountered at r=1.58999928e+00 (|T^5| = 5.09695527e+00) ==> Suspected discontinuity encountered at r=1.59999928e+00 (|T^5| = 4.50524109e+00) ==> Suspected discontinuity encountered at r=1.60999928e+00 (|T^5| = 3.96094269e+00) ==> Suspected discontinuity encountered at r=1.61999928e+00 (|T^5| = 3.51684422e+00) ==> Suspected discontinuity encountered at r=1.62999928e+00 (|T^5| = 3.10163700e+00) ==> Suspected discontinuity encountered at r=1.63999928e+00 (|T^5| = 2.74908337e+00) ==> Suspected discontinuity encountered at r=1.64999928e+00 (|T^5| = 2.43396854e+00) ==> Suspected discontinuity encountered at r=1.65999928e+00 (|T^5| = 2.15191175e+00) ==> Suspected discontinuity encountered at r=1.66999928e+00 (|T^5| = 1.92786065e+00) ==> Suspected discontinuity encountered at r=1.67999928e+00 (|T^5| = 1.67884919e+00) ==> Suspected discontinuity encountered at r=1.68999928e+00 (|T^5| = 1.52383310e+00) ==> Suspected discontinuity encountered at r=1.69999928e+00 (|T^5| = 1.33155785e+00) ==> Suspected discontinuity encountered at r=1.70999928e+00 (|T^5| = 1.21875318e+00) ==> Suspected discontinuity encountered at r=1.71999928e+00 (|T^5| = 1.02824888e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--Mt ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.64999820e+00 -2.76934515e+00 32 64 none Cutoff separation: 9.44352500e+00 -1.43389207e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.43389207e-13 yes 1st-Deriv 1.71911518e-03 ** NO ** 2nd-Deriv -1.27375819e-03 ** NO ** 3rd-Deriv 1.07831864e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.32500,9.44352] at 812 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuMt.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuMt.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuMt.dat") ==> Suspected discontinuity encountered at r=1.34499910e+00 (|T^5| = 2.97827683e+00) ==> Suspected discontinuity encountered at r=1.35499910e+00 (|T^5| = 2.58833431e+00) ==> Suspected discontinuity encountered at r=1.36499910e+00 (|T^5| = 2.25177428e+00) ==> Suspected discontinuity encountered at r=1.37499910e+00 (|T^5| = 1.96094455e+00) ==> Suspected discontinuity encountered at r=1.38499910e+00 (|T^5| = 1.70941379e+00) ==> Suspected discontinuity encountered at r=1.39499910e+00 (|T^5| = 1.49159284e+00) ==> Suspected discontinuity encountered at r=1.40499910e+00 (|T^5| = 1.30275354e+00) ==> Suspected discontinuity encountered at r=1.41499910e+00 (|T^5| = 1.13898022e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuMt.dat") ==> Suspected discontinuity encountered at r=1.34499910e+00 (|T^5| = 4.19206244e+01) ==> Suspected discontinuity encountered at r=1.35499910e+00 (|T^5| = 3.62200362e+01) ==> Suspected discontinuity encountered at r=1.36499910e+00 (|T^5| = 3.12192170e+01) ==> Suspected discontinuity encountered at r=1.37499910e+00 (|T^5| = 2.70411795e+01) ==> Suspected discontinuity encountered at r=1.38499910e+00 (|T^5| = 2.33774250e+01) ==> Suspected discontinuity encountered at r=1.39499910e+00 (|T^5| = 2.02652802e+01) ==> Suspected discontinuity encountered at r=1.40499910e+00 (|T^5| = 1.75570160e+01) ==> Suspected discontinuity encountered at r=1.41499910e+00 (|T^5| = 1.52547280e+01) ==> Suspected discontinuity encountered at r=1.42499910e+00 (|T^5| = 1.32670749e+01) ==> Suspected discontinuity encountered at r=1.43499910e+00 (|T^5| = 1.15119280e+01) ==> Suspected discontinuity encountered at r=1.44499910e+00 (|T^5| = 1.00483580e+01) ==> Suspected discontinuity encountered at r=1.45499910e+00 (|T^5| = 8.73756391e+00) ==> Suspected discontinuity encountered at r=1.46499910e+00 (|T^5| = 7.63923647e+00) ==> Suspected discontinuity encountered at r=1.47499910e+00 (|T^5| = 6.65331447e+00) ==> Suspected discontinuity encountered at r=1.48499910e+00 (|T^5| = 5.83055595e+00) ==> Suspected discontinuity encountered at r=1.49499910e+00 (|T^5| = 5.08881710e+00) ==> Suspected discontinuity encountered at r=1.50499910e+00 (|T^5| = 4.45618195e+00) ==> Suspected discontinuity encountered at r=1.51499910e+00 (|T^5| = 3.90714081e+00) ==> Suspected discontinuity encountered at r=1.52499910e+00 (|T^5| = 3.43294027e+00) ==> Suspected discontinuity encountered at r=1.53499910e+00 (|T^5| = 2.99706440e+00) ==> Suspected discontinuity encountered at r=1.54499910e+00 (|T^5| = 2.64823001e+00) ==> Suspected discontinuity encountered at r=1.55499910e+00 (|T^5| = 2.32340998e+00) ==> Suspected discontinuity encountered at r=1.56499910e+00 (|T^5| = 2.03945888e+00) ==> Suspected discontinuity encountered at r=1.57499910e+00 (|T^5| = 1.80276511e+00) ==> Suspected discontinuity encountered at r=1.58499910e+00 (|T^5| = 1.58728875e+00) ==> Suspected discontinuity encountered at r=1.59499910e+00 (|T^5| = 1.39676060e+00) ==> Suspected discontinuity encountered at r=1.60499910e+00 (|T^5| = 1.23682141e+00) ==> Suspected discontinuity encountered at r=1.61499910e+00 (|T^5| = 1.09168114e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--N ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.06999961e+00 -4.73776264e+00 31 62 none Cutoff separation: 7.37664001e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.76511140e-03 ** NO ** 2nd-Deriv -3.57148486e-03 ** NO ** 3rd-Deriv 3.86795127e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.03500,7.37664] at 635 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuN.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuN.dat") ==> Suspected discontinuity encountered at r=1.05499981e+00 (|T^5| = 1.53494298e+00) ==> Suspected discontinuity encountered at r=1.06499981e+00 (|T^5| = 1.29599781e+00) ==> Suspected discontinuity encountered at r=1.07499981e+00 (|T^5| = 1.09597062e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuN.dat") ==> Suspected discontinuity encountered at r=1.05499981e+00 (|T^5| = 2.60945144e+01) ==> Suspected discontinuity encountered at r=1.06499981e+00 (|T^5| = 2.18267875e+01) ==> Suspected discontinuity encountered at r=1.07499981e+00 (|T^5| = 1.82873652e+01) ==> Suspected discontinuity encountered at r=1.08499981e+00 (|T^5| = 1.53468394e+01) ==> Suspected discontinuity encountered at r=1.09499981e+00 (|T^5| = 1.28998748e+01) ==> Suspected discontinuity encountered at r=1.10499981e+00 (|T^5| = 1.08599482e+01) ==> Suspected discontinuity encountered at r=1.11499981e+00 (|T^5| = 9.15687148e+00) ==> Suspected discontinuity encountered at r=1.12499981e+00 (|T^5| = 7.73248939e+00) ==> Suspected discontinuity encountered at r=1.13499981e+00 (|T^5| = 6.53941515e+00) ==> Suspected discontinuity encountered at r=1.14499981e+00 (|T^5| = 5.53852927e+00) ==> Suspected discontinuity encountered at r=1.15499981e+00 (|T^5| = 4.69757030e+00) ==> Suspected discontinuity encountered at r=1.16499981e+00 (|T^5| = 3.98990839e+00) ==> Suspected discontinuity encountered at r=1.17499981e+00 (|T^5| = 3.39358955e+00) ==> Suspected discontinuity encountered at r=1.18499981e+00 (|T^5| = 2.89028791e+00) ==> Suspected discontinuity encountered at r=1.19499981e+00 (|T^5| = 2.46498530e+00) ==> Suspected discontinuity encountered at r=1.20499981e+00 (|T^5| = 2.10498941e+00) ==> Suspected discontinuity encountered at r=1.21499981e+00 (|T^5| = 1.79992655e+00) ==> Suspected discontinuity encountered at r=1.22499981e+00 (|T^5| = 1.54103721e+00) ==> Suspected discontinuity encountered at r=1.23499981e+00 (|T^5| = 1.32102135e+00) ==> Suspected discontinuity encountered at r=1.24499981e+00 (|T^5| = 1.13383756e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuN.dat") ==> Suspected discontinuity encountered at r=1.05499981e+00 (|T^5| = 4.68213375e+02) ==> Suspected discontinuity encountered at r=1.06499981e+00 (|T^5| = 3.87970054e+02) ==> Suspected discontinuity encountered at r=1.07499981e+00 (|T^5| = 3.22129795e+02) ==> Suspected discontinuity encountered at r=1.08499981e+00 (|T^5| = 2.67734233e+02) ==> Suspected discontinuity encountered at r=1.09499981e+00 (|T^5| = 2.23093137e+02) ==> Suspected discontinuity encountered at r=1.10499981e+00 (|T^5| = 1.86084749e+02) ==> Suspected discontinuity encountered at r=1.11499981e+00 (|T^5| = 1.55505058e+02) ==> Suspected discontinuity encountered at r=1.12499981e+00 (|T^5| = 1.30169491e+02) ==> Suspected discontinuity encountered at r=1.13499981e+00 (|T^5| = 1.09094951e+02) ==> Suspected discontinuity encountered at r=1.14499981e+00 (|T^5| = 9.16246246e+01) ==> Suspected discontinuity encountered at r=1.15499981e+00 (|T^5| = 7.70247061e+01) ==> Suspected discontinuity encountered at r=1.16499981e+00 (|T^5| = 6.48669128e+01) ==> Suspected discontinuity encountered at r=1.17499981e+00 (|T^5| = 5.47061308e+01) ==> Suspected discontinuity encountered at r=1.18499981e+00 (|T^5| = 4.62033375e+01) ==> Suspected discontinuity encountered at r=1.19499981e+00 (|T^5| = 3.90786246e+01) ==> Suspected discontinuity encountered at r=1.20499981e+00 (|T^5| = 3.30905072e+01) ==> Suspected discontinuity encountered at r=1.21499981e+00 (|T^5| = 2.80682699e+01) ==> Suspected discontinuity encountered at r=1.22499981e+00 (|T^5| = 2.38316288e+01) ==> Suspected discontinuity encountered at r=1.23499981e+00 (|T^5| = 2.02762702e+01) ==> Suspected discontinuity encountered at r=1.24499981e+00 (|T^5| = 1.72463386e+01) ==> Suspected discontinuity encountered at r=1.25499981e+00 (|T^5| = 1.47185736e+01) ==> Suspected discontinuity encountered at r=1.26499981e+00 (|T^5| = 1.25604272e+01) ==> Suspected discontinuity encountered at r=1.27499981e+00 (|T^5| = 1.07262983e+01) ==> Suspected discontinuity encountered at r=1.28499981e+00 (|T^5| = 9.19205568e+00) ==> Suspected discontinuity encountered at r=1.29499981e+00 (|T^5| = 7.86660205e+00) ==> Suspected discontinuity encountered at r=1.30499981e+00 (|T^5| = 6.74903709e+00) ==> Suspected discontinuity encountered at r=1.31499981e+00 (|T^5| = 5.79508027e+00) ==> Suspected discontinuity encountered at r=1.32499981e+00 (|T^5| = 4.98819446e+00) ==> Suspected discontinuity encountered at r=1.33499981e+00 (|T^5| = 4.28446746e+00) ==> Suspected discontinuity encountered at r=1.34499981e+00 (|T^5| = 3.69842293e+00) ==> Suspected discontinuity encountered at r=1.35499981e+00 (|T^5| = 3.18642450e+00) ==> Suspected discontinuity encountered at r=1.36499981e+00 (|T^5| = 2.75556430e+00) ==> Suspected discontinuity encountered at r=1.37499981e+00 (|T^5| = 2.37702190e+00) ==> Suspected discontinuity encountered at r=1.38499981e+00 (|T^5| = 2.06195622e+00) ==> Suspected discontinuity encountered at r=1.39499981e+00 (|T^5| = 1.78237662e+00) ==> Suspected discontinuity encountered at r=1.40499981e+00 (|T^5| = 1.54790966e+00) ==> Suspected discontinuity encountered at r=1.41499981e+00 (|T^5| = 1.34249672e+00) ==> Suspected discontinuity encountered at r=1.42499981e+00 (|T^5| = 1.16702626e+00) ==> Suspected discontinuity encountered at r=1.43499981e+00 (|T^5| = 1.01453365e+00) ==> Suspected discontinuity encountered at r=7.34499981e+00 (|T^5| = 7.72235401e+01) ----------------------------------------------------------------------------------------------------- DIMER Au--Na ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.01999537e+00 -1.30210257e+00 34 68 none Cutoff separation: 1.07620400e+01 -3.62048586e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -3.62048586e-12 yes 1st-Deriv 7.09273934e-04 ** NO ** 2nd-Deriv -4.61142921e-04 ** NO ** 3rd-Deriv 3.42558844e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.51000,10.76204] at 926 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuNa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuNa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuNa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuNa.dat") ==> Suspected discontinuity encountered at r=1.52999768e+00 (|T^5| = 7.24455218e+00) ==> Suspected discontinuity encountered at r=1.53999768e+00 (|T^5| = 6.37859210e+00) ==> Suspected discontinuity encountered at r=1.54999768e+00 (|T^5| = 5.57347687e+00) ==> Suspected discontinuity encountered at r=1.55999768e+00 (|T^5| = 4.93319506e+00) ==> Suspected discontinuity encountered at r=1.56999768e+00 (|T^5| = 4.32706186e+00) ==> Suspected discontinuity encountered at r=1.57999768e+00 (|T^5| = 3.81159456e+00) ==> Suspected discontinuity encountered at r=1.58999768e+00 (|T^5| = 3.37211277e+00) ==> Suspected discontinuity encountered at r=1.59999768e+00 (|T^5| = 2.96480895e+00) ==> Suspected discontinuity encountered at r=1.60999768e+00 (|T^5| = 2.61949027e+00) ==> Suspected discontinuity encountered at r=1.61999768e+00 (|T^5| = 2.32061476e+00) ==> Suspected discontinuity encountered at r=1.62999768e+00 (|T^5| = 2.04955034e+00) ==> Suspected discontinuity encountered at r=1.63999768e+00 (|T^5| = 1.81392748e+00) ==> Suspected discontinuity encountered at r=1.64999768e+00 (|T^5| = 1.60417744e+00) ==> Suspected discontinuity encountered at r=1.65999768e+00 (|T^5| = 1.43002277e+00) ==> Suspected discontinuity encountered at r=1.66999768e+00 (|T^5| = 1.25500536e+00) ==> Suspected discontinuity encountered at r=1.67999768e+00 (|T^5| = 1.13068004e+00) ==> Suspected discontinuity encountered at r=1.07299977e+01 (|T^5| = 1.16181225e+01) ----------------------------------------------------------------------------------------------------- DIMER Au--Nb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.99999871e+00 -3.48521458e+00 34 68 none Cutoff separation: 1.06907900e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.91108712e-03 ** NO ** 2nd-Deriv -1.25086491e-03 ** NO ** 3rd-Deriv 9.34981323e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.50000,10.69079] at 920 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuNb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuNb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuNb.dat") ==> Suspected discontinuity encountered at r=1.51999935e+00 (|T^5| = 1.63730086e+00) ==> Suspected discontinuity encountered at r=1.52999935e+00 (|T^5| = 1.44598683e+00) ==> Suspected discontinuity encountered at r=1.53999935e+00 (|T^5| = 1.27807258e+00) ==> Suspected discontinuity encountered at r=1.54999935e+00 (|T^5| = 1.13045280e+00) ==> Suspected discontinuity encountered at r=1.55999935e+00 (|T^5| = 1.00086951e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuNb.dat") ==> Suspected discontinuity encountered at r=1.51999935e+00 (|T^5| = 2.04952259e+01) ==> Suspected discontinuity encountered at r=1.52999935e+00 (|T^5| = 1.78727311e+01) ==> Suspected discontinuity encountered at r=1.53999935e+00 (|T^5| = 1.57128153e+01) ==> Suspected discontinuity encountered at r=1.54999935e+00 (|T^5| = 1.38533629e+01) ==> Suspected discontinuity encountered at r=1.55999935e+00 (|T^5| = 1.21505213e+01) ==> Suspected discontinuity encountered at r=1.56999935e+00 (|T^5| = 1.06692618e+01) ==> Suspected discontinuity encountered at r=1.57999935e+00 (|T^5| = 9.49696803e+00) ==> Suspected discontinuity encountered at r=1.58999935e+00 (|T^5| = 8.24705582e+00) ==> Suspected discontinuity encountered at r=1.59999935e+00 (|T^5| = 7.38809477e+00) ==> Suspected discontinuity encountered at r=1.60999935e+00 (|T^5| = 6.43729052e+00) ==> Suspected discontinuity encountered at r=1.61999935e+00 (|T^5| = 5.76731024e+00) ==> Suspected discontinuity encountered at r=1.62999935e+00 (|T^5| = 5.03637872e+00) ==> Suspected discontinuity encountered at r=1.63999935e+00 (|T^5| = 4.49236481e+00) ==> Suspected discontinuity encountered at r=1.64999935e+00 (|T^5| = 3.97256071e+00) ==> Suspected discontinuity encountered at r=1.65999935e+00 (|T^5| = 3.52263589e+00) ==> Suspected discontinuity encountered at r=1.66999935e+00 (|T^5| = 3.11659726e+00) ==> Suspected discontinuity encountered at r=1.67999935e+00 (|T^5| = 2.77214594e+00) ==> Suspected discontinuity encountered at r=1.68999935e+00 (|T^5| = 2.46582082e+00) ==> Suspected discontinuity encountered at r=1.69999935e+00 (|T^5| = 2.17709635e+00) ==> Suspected discontinuity encountered at r=1.70999935e+00 (|T^5| = 1.98599737e+00) ==> Suspected discontinuity encountered at r=1.71999935e+00 (|T^5| = 1.69331662e+00) ==> Suspected discontinuity encountered at r=1.72999935e+00 (|T^5| = 1.54894083e+00) ==> Suspected discontinuity encountered at r=1.73999935e+00 (|T^5| = 1.38578451e+00) ==> Suspected discontinuity encountered at r=1.74999935e+00 (|T^5| = 1.22164216e+00) ==> Suspected discontinuity encountered at r=1.75999935e+00 (|T^5| = 1.10645248e+00) ==> Suspected discontinuity encountered at r=1.06599994e+01 (|T^5| = 1.21724426e+01) ----------------------------------------------------------------------------------------------------- DIMER Au--Nd ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.36999587e+00 -1.37337427e+00 33 66 none Cutoff separation: 1.20093400e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 6.70385304e-04 ** NO ** 2nd-Deriv -3.90590359e-04 ** NO ** 3rd-Deriv 2.60012762e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.68500,12.00934] at 1033 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuNd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuNd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuNd.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuNd.dat") ==> Suspected discontinuity encountered at r=1.70499793e+00 (|T^5| = 3.33812514e+00) ==> Suspected discontinuity encountered at r=1.71499793e+00 (|T^5| = 2.88630609e+00) ==> Suspected discontinuity encountered at r=1.72499793e+00 (|T^5| = 2.59389864e+00) ==> Suspected discontinuity encountered at r=1.73499793e+00 (|T^5| = 2.32775564e+00) ==> Suspected discontinuity encountered at r=1.74499793e+00 (|T^5| = 2.08727605e+00) ==> Suspected discontinuity encountered at r=1.75499793e+00 (|T^5| = 1.82367577e+00) ==> Suspected discontinuity encountered at r=1.76499793e+00 (|T^5| = 1.66424093e+00) ==> Suspected discontinuity encountered at r=1.77499793e+00 (|T^5| = 1.46114618e+00) ==> Suspected discontinuity encountered at r=1.78499793e+00 (|T^5| = 1.32412199e+00) ==> Suspected discontinuity encountered at r=1.79499793e+00 (|T^5| = 1.17817046e+00) ==> Suspected discontinuity encountered at r=1.80499793e+00 (|T^5| = 1.04236352e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--Ne ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.93999606e+00 -9.16137034e-02 32 64 none Cutoff separation: 6.91337500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 7.76833560e-05 ** NO ** 2nd-Deriv -7.86262860e-05 ** NO ** 3rd-Deriv 9.08983339e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [0.97000,6.91338] at 595 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuNe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuNe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuNe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuNe.dat") ==> Suspected discontinuity encountered at r=9.89998029e-01 (|T^5| = 1.47559867e+01) ==> Suspected discontinuity encountered at r=9.99998029e-01 (|T^5| = 1.20765553e+01) ==> Suspected discontinuity encountered at r=1.00999803e+00 (|T^5| = 9.90702023e+00) ==> Suspected discontinuity encountered at r=1.01999803e+00 (|T^5| = 8.14010751e+00) ==> Suspected discontinuity encountered at r=1.02999803e+00 (|T^5| = 6.70245702e+00) ==> Suspected discontinuity encountered at r=1.03999803e+00 (|T^5| = 5.52845183e+00) ==> Suspected discontinuity encountered at r=1.04999803e+00 (|T^5| = 4.56967768e+00) ==> Suspected discontinuity encountered at r=1.05999803e+00 (|T^5| = 3.78160553e+00) ==> Suspected discontinuity encountered at r=1.06999803e+00 (|T^5| = 3.13762709e+00) ==> Suspected discontinuity encountered at r=1.07999803e+00 (|T^5| = 2.60613782e+00) ==> Suspected discontinuity encountered at r=1.08999803e+00 (|T^5| = 2.16873828e+00) ==> Suspected discontinuity encountered at r=1.09999803e+00 (|T^5| = 1.80793820e+00) ==> Suspected discontinuity encountered at r=1.10999803e+00 (|T^5| = 1.50980480e+00) ==> Suspected discontinuity encountered at r=1.11999803e+00 (|T^5| = 1.26216164e+00) ==> Suspected discontinuity encountered at r=1.12999803e+00 (|T^5| = 1.05775093e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--Nh ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.71999493e+00 -1.09327270e+00 32 64 none Cutoff separation: 9.69298000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 6.61194145e-04 ** NO ** 2nd-Deriv -4.77335216e-04 ** NO ** 3rd-Deriv 3.93491719e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.36000,9.69298] at 834 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuNh.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuNh.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuNh.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuNh.dat") ==> Suspected discontinuity encountered at r=1.37999747e+00 (|T^5| = 1.35607775e+01) ==> Suspected discontinuity encountered at r=1.38999747e+00 (|T^5| = 1.17545187e+01) ==> Suspected discontinuity encountered at r=1.39999747e+00 (|T^5| = 1.01865368e+01) ==> Suspected discontinuity encountered at r=1.40999747e+00 (|T^5| = 8.82638175e+00) ==> Suspected discontinuity encountered at r=1.41999747e+00 (|T^5| = 7.68532460e+00) ==> Suspected discontinuity encountered at r=1.42999747e+00 (|T^5| = 6.66625435e+00) ==> Suspected discontinuity encountered at r=1.43999747e+00 (|T^5| = 5.80728752e+00) ==> Suspected discontinuity encountered at r=1.44999747e+00 (|T^5| = 5.05820154e+00) ==> Suspected discontinuity encountered at r=1.45999747e+00 (|T^5| = 4.41168745e+00) ==> Suspected discontinuity encountered at r=1.46999747e+00 (|T^5| = 3.84640583e+00) ==> Suspected discontinuity encountered at r=1.47999747e+00 (|T^5| = 3.36513109e+00) ==> Suspected discontinuity encountered at r=1.48999747e+00 (|T^5| = 2.93465599e+00) ==> Suspected discontinuity encountered at r=1.49999747e+00 (|T^5| = 2.57629566e+00) ==> Suspected discontinuity encountered at r=1.50999747e+00 (|T^5| = 2.25103327e+00) ==> Suspected discontinuity encountered at r=1.51999747e+00 (|T^5| = 1.97702329e+00) ==> Suspected discontinuity encountered at r=1.52999747e+00 (|T^5| = 1.72933427e+00) ==> Suspected discontinuity encountered at r=1.53999747e+00 (|T^5| = 1.52393202e+00) ==> Suspected discontinuity encountered at r=1.54999747e+00 (|T^5| = 1.33850454e+00) ==> Suspected discontinuity encountered at r=1.55999747e+00 (|T^5| = 1.17279219e+00) ==> Suspected discontinuity encountered at r=1.56999747e+00 (|T^5| = 1.03885072e+00) ==> Suspected discontinuity encountered at r=9.65999747e+00 (|T^5| = 8.04762632e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--Ni ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.59999813e+00 -2.18560153e+00 32 64 none Cutoff separation: 9.26535000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.38283279e-03 ** NO ** 2nd-Deriv -1.04431211e-03 ** NO ** 3rd-Deriv 9.00880431e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.30000,9.26535] at 797 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuNi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuNi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuNi.dat") ==> Suspected discontinuity encountered at r=1.31999906e+00 (|T^5| = 2.66810124e+00) ==> Suspected discontinuity encountered at r=1.32999906e+00 (|T^5| = 2.31263251e+00) ==> Suspected discontinuity encountered at r=1.33999906e+00 (|T^5| = 2.00669698e+00) ==> Suspected discontinuity encountered at r=1.34999906e+00 (|T^5| = 1.74308934e+00) ==> Suspected discontinuity encountered at r=1.35999906e+00 (|T^5| = 1.51559486e+00) ==> Suspected discontinuity encountered at r=1.36999906e+00 (|T^5| = 1.31923419e+00) ==> Suspected discontinuity encountered at r=1.37999906e+00 (|T^5| = 1.14939470e+00) ==> Suspected discontinuity encountered at r=1.38999906e+00 (|T^5| = 1.00243778e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuNi.dat") ==> Suspected discontinuity encountered at r=1.31999906e+00 (|T^5| = 3.82769418e+01) ==> Suspected discontinuity encountered at r=1.32999906e+00 (|T^5| = 3.29574423e+01) ==> Suspected discontinuity encountered at r=1.33999906e+00 (|T^5| = 2.83661104e+01) ==> Suspected discontinuity encountered at r=1.34999906e+00 (|T^5| = 2.44549751e+01) ==> Suspected discontinuity encountered at r=1.35999906e+00 (|T^5| = 2.11094290e+01) ==> Suspected discontinuity encountered at r=1.36999906e+00 (|T^5| = 1.82591951e+01) ==> Suspected discontinuity encountered at r=1.37999906e+00 (|T^5| = 1.57676580e+01) ==> Suspected discontinuity encountered at r=1.38999906e+00 (|T^5| = 1.36676665e+01) ==> Suspected discontinuity encountered at r=1.39999906e+00 (|T^5| = 1.18462208e+01) ==> Suspected discontinuity encountered at r=1.40999906e+00 (|T^5| = 1.02811694e+01) ==> Suspected discontinuity encountered at r=1.41999906e+00 (|T^5| = 8.91276405e+00) ==> Suspected discontinuity encountered at r=1.42999906e+00 (|T^5| = 7.77637676e+00) ==> Suspected discontinuity encountered at r=1.43999906e+00 (|T^5| = 6.74111461e+00) ==> Suspected discontinuity encountered at r=1.44999906e+00 (|T^5| = 5.88833727e+00) ==> Suspected discontinuity encountered at r=1.45999906e+00 (|T^5| = 5.12699721e+00) ==> Suspected discontinuity encountered at r=1.46999906e+00 (|T^5| = 4.47519683e+00) ==> Suspected discontinuity encountered at r=1.47999906e+00 (|T^5| = 3.91464870e+00) ==> Suspected discontinuity encountered at r=1.48999906e+00 (|T^5| = 3.41042703e+00) ==> Suspected discontinuity encountered at r=1.49999906e+00 (|T^5| = 2.99973241e+00) ==> Suspected discontinuity encountered at r=1.50999906e+00 (|T^5| = 2.61385473e+00) ==> Suspected discontinuity encountered at r=1.51999906e+00 (|T^5| = 2.29823683e+00) ==> Suspected discontinuity encountered at r=1.52999906e+00 (|T^5| = 2.01873645e+00) ==> Suspected discontinuity encountered at r=1.53999906e+00 (|T^5| = 1.76426639e+00) ==> Suspected discontinuity encountered at r=1.54999906e+00 (|T^5| = 1.55766372e+00) ==> Suspected discontinuity encountered at r=1.55999906e+00 (|T^5| = 1.36980415e+00) ==> Suspected discontinuity encountered at r=1.56999906e+00 (|T^5| = 1.19888185e+00) ==> Suspected discontinuity encountered at r=1.57999906e+00 (|T^5| = 1.06554696e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--No ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.11999551e+00 -5.19690757e-01 33 66 none Cutoff separation: 1.11184400e+01 -1.06016921e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.06016921e-12 yes 1st-Deriv 2.74002901e-04 ** NO ** 2nd-Deriv -1.72435808e-04 ** NO ** 3rd-Deriv 1.23987484e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.56000,11.11844] at 956 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuNo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuNo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuNo.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuNo.dat") ==> Suspected discontinuity encountered at r=1.57999776e+00 (|T^5| = 2.24766964e+00) ==> Suspected discontinuity encountered at r=1.58999776e+00 (|T^5| = 1.98970585e+00) ==> Suspected discontinuity encountered at r=1.59999776e+00 (|T^5| = 1.74845323e+00) ==> Suspected discontinuity encountered at r=1.60999776e+00 (|T^5| = 1.54778852e+00) ==> Suspected discontinuity encountered at r=1.61999776e+00 (|T^5| = 1.36862512e+00) ==> Suspected discontinuity encountered at r=1.62999776e+00 (|T^5| = 1.20998061e+00) ==> Suspected discontinuity encountered at r=1.63999776e+00 (|T^5| = 1.06678150e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--Np ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.26000021e+00 -2.59101634e+00 33 66 none Cutoff separation: 1.16173400e+01 -3.97940535e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -3.97940535e-12 yes 1st-Deriv 1.30744181e-03 ** NO ** 2nd-Deriv -7.87466011e-04 ** NO ** 3rd-Deriv 5.41900262e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.63000,11.61734] at 999 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuNp.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuNp.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuNp.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuNp.dat") ==> Suspected discontinuity encountered at r=1.65000010e+00 (|T^5| = 8.00889447e+00) ==> Suspected discontinuity encountered at r=1.66000010e+00 (|T^5| = 7.08579954e+00) ==> Suspected discontinuity encountered at r=1.67000010e+00 (|T^5| = 6.30894873e+00) ==> Suspected discontinuity encountered at r=1.68000010e+00 (|T^5| = 5.58240953e+00) ==> Suspected discontinuity encountered at r=1.69000010e+00 (|T^5| = 4.95717270e+00) ==> Suspected discontinuity encountered at r=1.70000010e+00 (|T^5| = 4.41252015e+00) ==> Suspected discontinuity encountered at r=1.71000010e+00 (|T^5| = 3.99072280e+00) ==> Suspected discontinuity encountered at r=1.72000010e+00 (|T^5| = 3.40591770e+00) ==> Suspected discontinuity encountered at r=1.73000010e+00 (|T^5| = 3.15718832e+00) ==> Suspected discontinuity encountered at r=1.74000010e+00 (|T^5| = 2.75328087e+00) ==> Suspected discontinuity encountered at r=1.75000010e+00 (|T^5| = 2.50066541e+00) ==> Suspected discontinuity encountered at r=1.76000010e+00 (|T^5| = 2.19560729e+00) ==> Suspected discontinuity encountered at r=1.77000010e+00 (|T^5| = 1.97518987e+00) ==> Suspected discontinuity encountered at r=1.78000010e+00 (|T^5| = 1.75863918e+00) ==> Suspected discontinuity encountered at r=1.79000010e+00 (|T^5| = 1.59131469e+00) ==> Suspected discontinuity encountered at r=1.80000010e+00 (|T^5| = 1.39806657e+00) ==> Suspected discontinuity encountered at r=1.81000010e+00 (|T^5| = 1.26011445e+00) ==> Suspected discontinuity encountered at r=1.82000010e+00 (|T^5| = 1.14824272e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--O ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.01999954e+00 -3.43475536e+00 32 64 none Cutoff separation: 7.19846501e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.79715926e-03 ** NO ** 2nd-Deriv -2.71900777e-03 ** NO ** 3rd-Deriv 3.01737426e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.01000,7.19847] at 619 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuO.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuO.dat") ==> Suspected discontinuity encountered at r=1.02999977e+00 (|T^5| = 1.27555829e+00) ==> Suspected discontinuity encountered at r=1.03999977e+00 (|T^5| = 1.07261297e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuO.dat") ==> Suspected discontinuity encountered at r=1.02999977e+00 (|T^5| = 2.22094911e+01) ==> Suspected discontinuity encountered at r=1.03999977e+00 (|T^5| = 1.84974160e+01) ==> Suspected discontinuity encountered at r=1.04999977e+00 (|T^5| = 1.54326284e+01) ==> Suspected discontinuity encountered at r=1.05999977e+00 (|T^5| = 1.28976359e+01) ==> Suspected discontinuity encountered at r=1.06999977e+00 (|T^5| = 1.07971567e+01) ==> Suspected discontinuity encountered at r=1.07999977e+00 (|T^5| = 9.05360018e+00) ==> Suspected discontinuity encountered at r=1.08999977e+00 (|T^5| = 7.60390503e+00) ==> Suspected discontinuity encountered at r=1.09999977e+00 (|T^5| = 6.39642864e+00) ==> Suspected discontinuity encountered at r=1.10999977e+00 (|T^5| = 5.38910899e+00) ==> Suspected discontinuity encountered at r=1.11999977e+00 (|T^5| = 4.54734057e+00) ==> Suspected discontinuity encountered at r=1.12999977e+00 (|T^5| = 3.84284325e+00) ==> Suspected discontinuity encountered at r=1.13999977e+00 (|T^5| = 3.25225149e+00) ==> Suspected discontinuity encountered at r=1.14999977e+00 (|T^5| = 2.75644000e+00) ==> Suspected discontinuity encountered at r=1.15999977e+00 (|T^5| = 2.33953680e+00) ==> Suspected discontinuity encountered at r=1.16999977e+00 (|T^5| = 1.98845335e+00) ==> Suspected discontinuity encountered at r=1.17999977e+00 (|T^5| = 1.69239888e+00) ==> Suspected discontinuity encountered at r=1.18999977e+00 (|T^5| = 1.44236060e+00) ==> Suspected discontinuity encountered at r=1.19999977e+00 (|T^5| = 1.23090020e+00) ==> Suspected discontinuity encountered at r=1.20999977e+00 (|T^5| = 1.05181281e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuO.dat") ==> Suspected discontinuity encountered at r=1.02999977e+00 (|T^5| = 4.08141206e+02) ==> Suspected discontinuity encountered at r=1.03999977e+00 (|T^5| = 3.36734807e+02) ==> Suspected discontinuity encountered at r=1.04999977e+00 (|T^5| = 2.78156248e+02) ==> Suspected discontinuity encountered at r=1.05999977e+00 (|T^5| = 2.30442646e+02) ==> Suspected discontinuity encountered at r=1.06999977e+00 (|T^5| = 1.90985935e+02) ==> Suspected discontinuity encountered at r=1.07999977e+00 (|T^5| = 1.58751392e+02) ==> Suspected discontinuity encountered at r=1.08999977e+00 (|T^5| = 1.32073473e+02) ==> Suspected discontinuity encountered at r=1.09999977e+00 (|T^5| = 1.10120547e+02) ==> Suspected discontinuity encountered at r=1.10999977e+00 (|T^5| = 9.19285666e+01) ==> Suspected discontinuity encountered at r=1.11999977e+00 (|T^5| = 7.68935910e+01) ==> Suspected discontinuity encountered at r=1.12999977e+00 (|T^5| = 6.44094477e+01) ==> Suspected discontinuity encountered at r=1.13999977e+00 (|T^5| = 5.40156438e+01) ==> Suspected discontinuity encountered at r=1.14999977e+00 (|T^5| = 4.54197073e+01) ==> Suspected discontinuity encountered at r=1.15999977e+00 (|T^5| = 3.81871340e+01) ==> Suspected discontinuity encountered at r=1.16999977e+00 (|T^5| = 3.22010381e+01) ==> Suspected discontinuity encountered at r=1.17999977e+00 (|T^5| = 2.71648653e+01) ==> Suspected discontinuity encountered at r=1.18999977e+00 (|T^5| = 2.29698864e+01) ==> Suspected discontinuity encountered at r=1.19999977e+00 (|T^5| = 1.94238699e+01) ==> Suspected discontinuity encountered at r=1.20999977e+00 (|T^5| = 1.64794671e+01) ==> Suspected discontinuity encountered at r=1.21999977e+00 (|T^5| = 1.39711101e+01) ==> Suspected discontinuity encountered at r=1.22999977e+00 (|T^5| = 1.18803046e+01) ==> Suspected discontinuity encountered at r=1.23999977e+00 (|T^5| = 1.01065354e+01) ==> Suspected discontinuity encountered at r=1.24999977e+00 (|T^5| = 8.60994782e+00) ==> Suspected discontinuity encountered at r=1.25999977e+00 (|T^5| = 7.34455378e+00) ==> Suspected discontinuity encountered at r=1.26999977e+00 (|T^5| = 6.27646199e+00) ==> Suspected discontinuity encountered at r=1.27999977e+00 (|T^5| = 5.36330644e+00) ==> Suspected discontinuity encountered at r=1.28999977e+00 (|T^5| = 4.59426652e+00) ==> Suspected discontinuity encountered at r=1.29999977e+00 (|T^5| = 3.93981086e+00) ==> Suspected discontinuity encountered at r=1.30999977e+00 (|T^5| = 3.37754043e+00) ==> Suspected discontinuity encountered at r=1.31999977e+00 (|T^5| = 2.90610851e+00) ==> Suspected discontinuity encountered at r=1.32999977e+00 (|T^5| = 2.49650705e+00) ==> Suspected discontinuity encountered at r=1.33999977e+00 (|T^5| = 2.15293639e+00) ==> Suspected discontinuity encountered at r=1.34999977e+00 (|T^5| = 1.85297235e+00) ==> Suspected discontinuity encountered at r=1.35999977e+00 (|T^5| = 1.60224582e+00) ==> Suspected discontinuity encountered at r=1.36999977e+00 (|T^5| = 1.38255900e+00) ==> Suspected discontinuity encountered at r=1.37999977e+00 (|T^5| = 1.19587037e+00) ==> Suspected discontinuity encountered at r=1.38999977e+00 (|T^5| = 1.03585977e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--Og ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.92999636e+00 -2.11017869e-01 34 68 none Cutoff separation: 1.04413400e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.18473505e-04 ** NO ** 2nd-Deriv -7.93959762e-05 ** NO ** 3rd-Deriv 6.07683613e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.46500,10.44134] at 898 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuOg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuOg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuOg.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuOg.dat") ==> Suspected discontinuity encountered at r=1.48499818e+00 (|T^5| = 1.48065356e+00) ==> Suspected discontinuity encountered at r=1.49499818e+00 (|T^5| = 1.29839253e+00) ==> Suspected discontinuity encountered at r=1.50499818e+00 (|T^5| = 1.13135774e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--Os ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.79999841e+00 -3.13198974e+00 34 68 none Cutoff separation: 9.97808999e+00 -1.13721480e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.13721480e-11 yes 1st-Deriv 1.84004515e-03 ** NO ** 2nd-Deriv -1.29031937e-03 ** NO ** 3rd-Deriv 1.03381789e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.40000,9.97809] at 858 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuOs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuOs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuOs.dat") ==> Suspected discontinuity encountered at r=1.41999921e+00 (|T^5| = 2.33354543e+00) ==> Suspected discontinuity encountered at r=1.42999921e+00 (|T^5| = 2.04305494e+00) ==> Suspected discontinuity encountered at r=1.43999921e+00 (|T^5| = 1.79030576e+00) ==> Suspected discontinuity encountered at r=1.44999921e+00 (|T^5| = 1.57032294e+00) ==> Suspected discontinuity encountered at r=1.45999921e+00 (|T^5| = 1.37857357e+00) ==> Suspected discontinuity encountered at r=1.46999921e+00 (|T^5| = 1.21129627e+00) ==> Suspected discontinuity encountered at r=1.47999921e+00 (|T^5| = 1.06526719e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuOs.dat") ==> Suspected discontinuity encountered at r=1.41999921e+00 (|T^5| = 3.11731381e+01) ==> Suspected discontinuity encountered at r=1.42999921e+00 (|T^5| = 2.69982324e+01) ==> Suspected discontinuity encountered at r=1.43999921e+00 (|T^5| = 2.36269846e+01) ==> Suspected discontinuity encountered at r=1.44999921e+00 (|T^5| = 2.04644079e+01) ==> Suspected discontinuity encountered at r=1.45999921e+00 (|T^5| = 1.79367586e+01) ==> Suspected discontinuity encountered at r=1.46999921e+00 (|T^5| = 1.55937948e+01) ==> Suspected discontinuity encountered at r=1.47999921e+00 (|T^5| = 1.36297224e+01) ==> Suspected discontinuity encountered at r=1.48999921e+00 (|T^5| = 1.19548399e+01) ==> Suspected discontinuity encountered at r=1.49999921e+00 (|T^5| = 1.04048714e+01) ==> Suspected discontinuity encountered at r=1.50999921e+00 (|T^5| = 9.16497665e+00) ==> Suspected discontinuity encountered at r=1.51999921e+00 (|T^5| = 8.00008670e+00) ==> Suspected discontinuity encountered at r=1.52999921e+00 (|T^5| = 7.02908796e+00) ==> Suspected discontinuity encountered at r=1.53999921e+00 (|T^5| = 6.18596609e+00) ==> Suspected discontinuity encountered at r=1.54999921e+00 (|T^5| = 5.40944835e+00) ==> Suspected discontinuity encountered at r=1.55999921e+00 (|T^5| = 4.78938648e+00) ==> Suspected discontinuity encountered at r=1.56999921e+00 (|T^5| = 4.18870031e+00) ==> Suspected discontinuity encountered at r=1.57999921e+00 (|T^5| = 3.70608636e+00) ==> Suspected discontinuity encountered at r=1.58999921e+00 (|T^5| = 3.26760378e+00) ==> Suspected discontinuity encountered at r=1.59999921e+00 (|T^5| = 2.87126688e+00) ==> Suspected discontinuity encountered at r=1.60999921e+00 (|T^5| = 2.55236341e+00) ==> Suspected discontinuity encountered at r=1.61999921e+00 (|T^5| = 2.24208846e+00) ==> Suspected discontinuity encountered at r=1.62999921e+00 (|T^5| = 1.98937047e+00) ==> Suspected discontinuity encountered at r=1.63999921e+00 (|T^5| = 1.76089120e+00) ==> Suspected discontinuity encountered at r=1.64999921e+00 (|T^5| = 1.55665527e+00) ==> Suspected discontinuity encountered at r=1.65999921e+00 (|T^5| = 1.38407572e+00) ==> Suspected discontinuity encountered at r=1.66999921e+00 (|T^5| = 1.22240990e+00) ==> Suspected discontinuity encountered at r=1.67999921e+00 (|T^5| = 1.09130471e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--P ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.42999564e+00 -3.40245335e+00 33 66 none Cutoff separation: 8.65953500e+00 -1.07510372e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.07510372e-11 yes 1st-Deriv 2.30333176e-03 ** NO ** 2nd-Deriv -1.86113585e-03 ** NO ** 3rd-Deriv 1.71821599e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.21500,8.65953] at 745 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuP.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuP.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuP.dat") ==> Suspected discontinuity encountered at r=1.23499782e+00 (|T^5| = 6.50701622e+00) ==> Suspected discontinuity encountered at r=1.24499782e+00 (|T^5| = 5.58538007e+00) ==> Suspected discontinuity encountered at r=1.25499782e+00 (|T^5| = 4.80003625e+00) ==> Suspected discontinuity encountered at r=1.26499782e+00 (|T^5| = 4.13011367e+00) ==> Suspected discontinuity encountered at r=1.27499782e+00 (|T^5| = 3.55783201e+00) ==> Suspected discontinuity encountered at r=1.28499782e+00 (|T^5| = 3.06847536e+00) ==> Suspected discontinuity encountered at r=1.29499782e+00 (|T^5| = 2.64934442e+00) ==> Suspected discontinuity encountered at r=1.30499782e+00 (|T^5| = 2.29013555e+00) ==> Suspected discontinuity encountered at r=1.31499782e+00 (|T^5| = 1.98176804e+00) ==> Suspected discontinuity encountered at r=1.32499782e+00 (|T^5| = 1.71679161e+00) ==> Suspected discontinuity encountered at r=1.33499782e+00 (|T^5| = 1.48887239e+00) ==> Suspected discontinuity encountered at r=1.34499782e+00 (|T^5| = 1.29255280e+00) ==> Suspected discontinuity encountered at r=1.35499782e+00 (|T^5| = 1.12328947e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuP.dat") ==> Suspected discontinuity encountered at r=1.23499782e+00 (|T^5| = 9.98314394e+01) ==> Suspected discontinuity encountered at r=1.24499782e+00 (|T^5| = 8.49487332e+01) ==> Suspected discontinuity encountered at r=1.25499782e+00 (|T^5| = 7.24471224e+01) ==> Suspected discontinuity encountered at r=1.26499782e+00 (|T^5| = 6.18588930e+01) ==> Suspected discontinuity encountered at r=1.27499782e+00 (|T^5| = 5.28272009e+01) ==> Suspected discontinuity encountered at r=1.28499782e+00 (|T^5| = 4.52653840e+01) ==> Suspected discontinuity encountered at r=1.29499782e+00 (|T^5| = 3.87318557e+01) ==> Suspected discontinuity encountered at r=1.30499782e+00 (|T^5| = 3.32583590e+01) ==> Suspected discontinuity encountered at r=1.31499782e+00 (|T^5| = 2.85550703e+01) ==> Suspected discontinuity encountered at r=1.32499782e+00 (|T^5| = 2.45329914e+01) ==> Suspected discontinuity encountered at r=1.33499782e+00 (|T^5| = 2.11383966e+01) ==> Suspected discontinuity encountered at r=1.34499782e+00 (|T^5| = 1.82169904e+01) ==> Suspected discontinuity encountered at r=1.35499782e+00 (|T^5| = 1.56963724e+01) ==> Suspected discontinuity encountered at r=1.36499782e+00 (|T^5| = 1.35670965e+01) ==> Suspected discontinuity encountered at r=1.37499782e+00 (|T^5| = 1.17344884e+01) ==> Suspected discontinuity encountered at r=1.38499782e+00 (|T^5| = 1.01432774e+01) ==> Suspected discontinuity encountered at r=1.39499782e+00 (|T^5| = 8.79635716e+00) ==> Suspected discontinuity encountered at r=1.40499782e+00 (|T^5| = 7.62422070e+00) ==> Suspected discontinuity encountered at r=1.41499782e+00 (|T^5| = 6.62111222e+00) ==> Suspected discontinuity encountered at r=1.42499782e+00 (|T^5| = 5.75001042e+00) ==> Suspected discontinuity encountered at r=1.43499782e+00 (|T^5| = 5.00368497e+00) ==> Suspected discontinuity encountered at r=1.44499782e+00 (|T^5| = 4.35463586e+00) ==> Suspected discontinuity encountered at r=1.45499782e+00 (|T^5| = 3.80198766e+00) ==> Suspected discontinuity encountered at r=1.46499782e+00 (|T^5| = 3.30185994e+00) ==> Suspected discontinuity encountered at r=1.47499782e+00 (|T^5| = 2.90139440e+00) ==> Suspected discontinuity encountered at r=1.48499782e+00 (|T^5| = 2.51578619e+00) ==> Suspected discontinuity encountered at r=1.49499782e+00 (|T^5| = 2.21759648e+00) ==> Suspected discontinuity encountered at r=1.50499782e+00 (|T^5| = 1.93227957e+00) ==> Suspected discontinuity encountered at r=1.51499782e+00 (|T^5| = 1.69211578e+00) ==> Suspected discontinuity encountered at r=1.52499782e+00 (|T^5| = 1.49139150e+00) ==> Suspected discontinuity encountered at r=1.53499782e+00 (|T^5| = 1.30108540e+00) ==> Suspected discontinuity encountered at r=1.54499782e+00 (|T^5| = 1.14863096e+00) ==> Suspected discontinuity encountered at r=1.55499782e+00 (|T^5| = 1.00522571e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--Pa ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.35999473e+00 -1.64054942e+00 33 66 none Cutoff separation: 1.19736900e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 8.03189675e-04 ** NO ** 2nd-Deriv -4.69364340e-04 ** NO ** 3rd-Deriv 3.13311237e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.68000,11.97369] at 1030 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuPa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuPa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuPa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuPa.dat") ==> Suspected discontinuity encountered at r=1.69999737e+00 (|T^5| = 4.01707818e+00) ==> Suspected discontinuity encountered at r=1.70999737e+00 (|T^5| = 3.61624152e+00) ==> Suspected discontinuity encountered at r=1.71999737e+00 (|T^5| = 3.11843796e+00) ==> Suspected discontinuity encountered at r=1.72999737e+00 (|T^5| = 2.85352035e+00) ==> Suspected discontinuity encountered at r=1.73999737e+00 (|T^5| = 2.53089631e+00) ==> Suspected discontinuity encountered at r=1.74999737e+00 (|T^5| = 2.24527905e+00) ==> Suspected discontinuity encountered at r=1.75999737e+00 (|T^5| = 2.01903484e+00) ==> Suspected discontinuity encountered at r=1.76999737e+00 (|T^5| = 1.79386762e+00) ==> Suspected discontinuity encountered at r=1.77999737e+00 (|T^5| = 1.60210580e+00) ==> Suspected discontinuity encountered at r=1.78999737e+00 (|T^5| = 1.43049286e+00) ==> Suspected discontinuity encountered at r=1.79999737e+00 (|T^5| = 1.29819636e+00) ==> Suspected discontinuity encountered at r=1.80999737e+00 (|T^5| = 1.13350981e+00) ==> Suspected discontinuity encountered at r=1.81999737e+00 (|T^5| = 1.03849213e+00) ==> Suspected discontinuity encountered at r=1.19399974e+01 (|T^5| = 3.89629535e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--Pb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.81999508e+00 -1.40598327e+00 34 68 none Cutoff separation: 1.00493400e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 8.20163599e-04 ** NO ** 2nd-Deriv -5.71071363e-04 ** NO ** 3rd-Deriv 4.53981352e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.41000,10.04934] at 864 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuPb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuPb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuPb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuPb.dat") ==> Suspected discontinuity encountered at r=1.42999754e+00 (|T^5| = 1.32593635e+01) ==> Suspected discontinuity encountered at r=1.43999754e+00 (|T^5| = 1.14985660e+01) ==> Suspected discontinuity encountered at r=1.44999754e+00 (|T^5| = 1.00375911e+01) ==> Suspected discontinuity encountered at r=1.45999754e+00 (|T^5| = 8.75440692e+00) ==> Suspected discontinuity encountered at r=1.46999754e+00 (|T^5| = 7.63161987e+00) ==> Suspected discontinuity encountered at r=1.47999754e+00 (|T^5| = 6.66961162e+00) ==> Suspected discontinuity encountered at r=1.48999754e+00 (|T^5| = 5.82575423e+00) ==> Suspected discontinuity encountered at r=1.49999754e+00 (|T^5| = 5.11518605e+00) ==> Suspected discontinuity encountered at r=1.50999754e+00 (|T^5| = 4.45567194e+00) ==> Suspected discontinuity encountered at r=1.51999754e+00 (|T^5| = 3.92882255e+00) ==> Suspected discontinuity encountered at r=1.52999754e+00 (|T^5| = 3.43036363e+00) ==> Suspected discontinuity encountered at r=1.53999754e+00 (|T^5| = 3.02169516e+00) ==> Suspected discontinuity encountered at r=1.54999754e+00 (|T^5| = 2.65354868e+00) ==> Suspected discontinuity encountered at r=1.55999754e+00 (|T^5| = 2.33296021e+00) ==> Suspected discontinuity encountered at r=1.56999754e+00 (|T^5| = 2.05548425e+00) ==> Suspected discontinuity encountered at r=1.57999754e+00 (|T^5| = 1.80500985e+00) ==> Suspected discontinuity encountered at r=1.58999754e+00 (|T^5| = 1.60237217e+00) ==> Suspected discontinuity encountered at r=1.59999754e+00 (|T^5| = 1.40628365e+00) ==> Suspected discontinuity encountered at r=1.60999754e+00 (|T^5| = 1.24067828e+00) ==> Suspected discontinuity encountered at r=1.61999754e+00 (|T^5| = 1.10242197e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--Pd ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.74999834e+00 -1.77623562e+00 32 64 none Cutoff separation: 9.79988501e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.06253053e-03 ** NO ** 2nd-Deriv -7.58747097e-04 ** NO ** 3rd-Deriv 6.18565935e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.37500,9.79989] at 843 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuPd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuPd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuPd.dat") ==> Suspected discontinuity encountered at r=1.39499917e+00 (|T^5| = 1.49246231e+00) ==> Suspected discontinuity encountered at r=1.40499917e+00 (|T^5| = 1.30357876e+00) ==> Suspected discontinuity encountered at r=1.41499917e+00 (|T^5| = 1.13966113e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuPd.dat") ==> Suspected discontinuity encountered at r=1.39499917e+00 (|T^5| = 2.02522258e+01) ==> Suspected discontinuity encountered at r=1.40499917e+00 (|T^5| = 1.76272330e+01) ==> Suspected discontinuity encountered at r=1.41499917e+00 (|T^5| = 1.52090285e+01) ==> Suspected discontinuity encountered at r=1.42499917e+00 (|T^5| = 1.32991997e+01) ==> Suspected discontinuity encountered at r=1.43499917e+00 (|T^5| = 1.15096243e+01) ==> Suspected discontinuity encountered at r=1.44499917e+00 (|T^5| = 1.00469401e+01) ==> Suspected discontinuity encountered at r=1.45499917e+00 (|T^5| = 8.76484302e+00) ==> Suspected discontinuity encountered at r=1.46499917e+00 (|T^5| = 7.62679503e+00) ==> Suspected discontinuity encountered at r=1.47499917e+00 (|T^5| = 6.66041527e+00) ==> Suspected discontinuity encountered at r=1.48499917e+00 (|T^5| = 5.83396294e+00) ==> Suspected discontinuity encountered at r=1.49499917e+00 (|T^5| = 5.09142150e+00) ==> Suspected discontinuity encountered at r=1.50499917e+00 (|T^5| = 4.46203722e+00) ==> Suspected discontinuity encountered at r=1.51499917e+00 (|T^5| = 3.91087741e+00) ==> Suspected discontinuity encountered at r=1.52499917e+00 (|T^5| = 3.42343168e+00) ==> Suspected discontinuity encountered at r=1.53499917e+00 (|T^5| = 3.01648405e+00) ==> Suspected discontinuity encountered at r=1.54499917e+00 (|T^5| = 2.63433141e+00) ==> Suspected discontinuity encountered at r=1.55499917e+00 (|T^5| = 2.33312675e+00) ==> Suspected discontinuity encountered at r=1.56499917e+00 (|T^5| = 2.04203783e+00) ==> Suspected discontinuity encountered at r=1.57499917e+00 (|T^5| = 1.79788823e+00) ==> Suspected discontinuity encountered at r=1.58499917e+00 (|T^5| = 1.59296361e+00) ==> Suspected discontinuity encountered at r=1.59499917e+00 (|T^5| = 1.39612454e+00) ==> Suspected discontinuity encountered at r=1.60499917e+00 (|T^5| = 1.23924829e+00) ==> Suspected discontinuity encountered at r=1.61499917e+00 (|T^5| = 1.08944682e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--Pm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.34999921e+00 -2.73117100e+00 33 67 none Cutoff separation: 1.19380400e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.34115541e-03 ** NO ** 2nd-Deriv -7.86095322e-04 ** NO ** 3rd-Deriv 5.26239550e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.67500,11.93804] at 1027 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuPm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuPm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuPm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuPm.dat") ==> Suspected discontinuity encountered at r=1.69499961e+00 (|T^5| = 6.81227547e+00) ==> Suspected discontinuity encountered at r=1.70499961e+00 (|T^5| = 6.16814751e+00) ==> Suspected discontinuity encountered at r=1.71499961e+00 (|T^5| = 5.35080122e+00) ==> Suspected discontinuity encountered at r=1.72499961e+00 (|T^5| = 4.79350601e+00) ==> Suspected discontinuity encountered at r=1.73499961e+00 (|T^5| = 4.35784391e+00) ==> Suspected discontinuity encountered at r=1.74499961e+00 (|T^5| = 3.78055268e+00) ==> Suspected discontinuity encountered at r=1.75499961e+00 (|T^5| = 3.45682555e+00) ==> Suspected discontinuity encountered at r=1.76499961e+00 (|T^5| = 3.01618032e+00) ==> Suspected discontinuity encountered at r=1.77499961e+00 (|T^5| = 2.76938412e+00) ==> Suspected discontinuity encountered at r=1.78499961e+00 (|T^5| = 2.39489741e+00) ==> Suspected discontinuity encountered at r=1.79499961e+00 (|T^5| = 2.21274507e+00) ==> Suspected discontinuity encountered at r=1.80499961e+00 (|T^5| = 1.92584089e+00) ==> Suspected discontinuity encountered at r=1.81499961e+00 (|T^5| = 1.76793438e+00) ==> Suspected discontinuity encountered at r=1.82499961e+00 (|T^5| = 1.55117526e+00) ==> Suspected discontinuity encountered at r=1.83499961e+00 (|T^5| = 1.41865930e+00) ==> Suspected discontinuity encountered at r=1.84499961e+00 (|T^5| = 1.24426996e+00) ==> Suspected discontinuity encountered at r=1.85499961e+00 (|T^5| = 1.14300695e+00) ==> Suspected discontinuity encountered at r=1.86499961e+00 (|T^5| = 1.01109282e+00) ==> Suspected discontinuity encountered at r=1.19049996e+01 (|T^5| = 1.68983043e+01) ----------------------------------------------------------------------------------------------------- DIMER Au--Po ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.75999948e+00 -2.09078646e+00 32 64 none Cutoff separation: 9.83552500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.24616075e-03 ** NO ** 2nd-Deriv -8.86557448e-04 ** NO ** 3rd-Deriv 7.20386692e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.38000,9.83553] at 846 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuPo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuPo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuPo.dat") ==> Suspected discontinuity encountered at r=1.39999974e+00 (|T^5| = 1.71474827e+00) ==> Suspected discontinuity encountered at r=1.40999974e+00 (|T^5| = 1.49843557e+00) ==> Suspected discontinuity encountered at r=1.41999974e+00 (|T^5| = 1.31064917e+00) ==> Suspected discontinuity encountered at r=1.42999974e+00 (|T^5| = 1.14746611e+00) ==> Suspected discontinuity encountered at r=1.43999974e+00 (|T^5| = 1.00554765e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuPo.dat") ==> Suspected discontinuity encountered at r=1.39999974e+00 (|T^5| = 2.32280630e+01) ==> Suspected discontinuity encountered at r=1.40999974e+00 (|T^5| = 2.01010134e+01) ==> Suspected discontinuity encountered at r=1.41999974e+00 (|T^5| = 1.75089202e+01) ==> Suspected discontinuity encountered at r=1.42999974e+00 (|T^5| = 1.52122250e+01) ==> Suspected discontinuity encountered at r=1.43999974e+00 (|T^5| = 1.32114551e+01) ==> Suspected discontinuity encountered at r=1.44999974e+00 (|T^5| = 1.15337439e+01) ==> Suspected discontinuity encountered at r=1.45999974e+00 (|T^5| = 1.00587779e+01) ==> Suspected discontinuity encountered at r=1.46999974e+00 (|T^5| = 8.74841172e+00) ==> Suspected discontinuity encountered at r=1.47999974e+00 (|T^5| = 7.68411261e+00) ==> Suspected discontinuity encountered at r=1.48999974e+00 (|T^5| = 6.68393581e+00) ==> Suspected discontinuity encountered at r=1.49999974e+00 (|T^5| = 5.87032506e+00) ==> Suspected discontinuity encountered at r=1.50999974e+00 (|T^5| = 5.11775113e+00) ==> Suspected discontinuity encountered at r=1.51999974e+00 (|T^5| = 4.52542633e+00) ==> Suspected discontinuity encountered at r=1.52999974e+00 (|T^5| = 3.92484772e+00) ==> Suspected discontinuity encountered at r=1.53999974e+00 (|T^5| = 3.48202601e+00) ==> Suspected discontinuity encountered at r=1.54999974e+00 (|T^5| = 3.04252803e+00) ==> Suspected discontinuity encountered at r=1.55999974e+00 (|T^5| = 2.68138636e+00) ==> Suspected discontinuity encountered at r=1.56999974e+00 (|T^5| = 2.35836004e+00) ==> Suspected discontinuity encountered at r=1.57999974e+00 (|T^5| = 2.08151783e+00) ==> Suspected discontinuity encountered at r=1.58999974e+00 (|T^5| = 1.82860787e+00) ==> Suspected discontinuity encountered at r=1.59999974e+00 (|T^5| = 1.62387696e+00) ==> Suspected discontinuity encountered at r=1.60999974e+00 (|T^5| = 1.42183776e+00) ==> Suspected discontinuity encountered at r=1.61999974e+00 (|T^5| = 1.26759425e+00) ==> Suspected discontinuity encountered at r=1.62999974e+00 (|T^5| = 1.11350396e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--Pr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.38999814e+00 -1.72929091e+00 33 66 none Cutoff separation: 1.20805900e+01 -1.52874631e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.52874631e-12 yes 1st-Deriv 8.39153014e-04 ** NO ** 2nd-Deriv -4.86036811e-04 ** NO ** 3rd-Deriv 3.21643855e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.69500,12.08059] at 1039 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuPr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuPr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuPr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuPr.dat") ==> Suspected discontinuity encountered at r=1.71499907e+00 (|T^5| = 3.86638643e+00) ==> Suspected discontinuity encountered at r=1.72499907e+00 (|T^5| = 3.55053549e+00) ==> Suspected discontinuity encountered at r=1.73499907e+00 (|T^5| = 3.11629325e+00) ==> Suspected discontinuity encountered at r=1.74499907e+00 (|T^5| = 2.81460554e+00) ==> Suspected discontinuity encountered at r=1.75499907e+00 (|T^5| = 2.50882962e+00) ==> Suspected discontinuity encountered at r=1.76499907e+00 (|T^5| = 2.19070396e+00) ==> Suspected discontinuity encountered at r=1.77499907e+00 (|T^5| = 2.03123243e+00) ==> Suspected discontinuity encountered at r=1.78499907e+00 (|T^5| = 1.75212059e+00) ==> Suspected discontinuity encountered at r=1.79499907e+00 (|T^5| = 1.60023482e+00) ==> Suspected discontinuity encountered at r=1.80499907e+00 (|T^5| = 1.42900459e+00) ==> Suspected discontinuity encountered at r=1.81499907e+00 (|T^5| = 1.27252966e+00) ==> Suspected discontinuity encountered at r=1.82499907e+00 (|T^5| = 1.13724355e+00) ==> Suspected discontinuity encountered at r=1.83499907e+00 (|T^5| = 1.03695612e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--Pt ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.71999493e+00 -2.68817998e+00 32 64 none Cutoff separation: 9.69298000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.62576900e-03 ** NO ** 2nd-Deriv -1.17368976e-03 ** NO ** 3rd-Deriv 9.67532220e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.36000,9.69298] at 834 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuPt.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuPt.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuPt.dat") ==> Suspected discontinuity encountered at r=1.37999747e+00 (|T^5| = 2.43009405e+00) ==> Suspected discontinuity encountered at r=1.38999747e+00 (|T^5| = 2.11945947e+00) ==> Suspected discontinuity encountered at r=1.39999747e+00 (|T^5| = 1.85026420e+00) ==> Suspected discontinuity encountered at r=1.40999747e+00 (|T^5| = 1.61687118e+00) ==> Suspected discontinuity encountered at r=1.41999747e+00 (|T^5| = 1.41423031e+00) ==> Suspected discontinuity encountered at r=1.42999747e+00 (|T^5| = 1.23813758e+00) ==> Suspected discontinuity encountered at r=1.43999747e+00 (|T^5| = 1.08501445e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuPt.dat") ==> Suspected discontinuity encountered at r=1.37999747e+00 (|T^5| = 3.33413066e+01) ==> Suspected discontinuity encountered at r=1.38999747e+00 (|T^5| = 2.89087134e+01) ==> Suspected discontinuity encountered at r=1.39999747e+00 (|T^5| = 2.50416123e+01) ==> Suspected discontinuity encountered at r=1.40999747e+00 (|T^5| = 2.17065902e+01) ==> Suspected discontinuity encountered at r=1.41999747e+00 (|T^5| = 1.88929104e+01) ==> Suspected discontinuity encountered at r=1.42999747e+00 (|T^5| = 1.63951306e+01) ==> Suspected discontinuity encountered at r=1.43999747e+00 (|T^5| = 1.42770518e+01) ==> Suspected discontinuity encountered at r=1.44999747e+00 (|T^5| = 1.24373243e+01) ==> Suspected discontinuity encountered at r=1.45999747e+00 (|T^5| = 1.08491248e+01) ==> Suspected discontinuity encountered at r=1.46999747e+00 (|T^5| = 9.45572093e+00) ==> Suspected discontinuity encountered at r=1.47999747e+00 (|T^5| = 8.27537807e+00) ==> Suspected discontinuity encountered at r=1.48999747e+00 (|T^5| = 7.21537413e+00) ==> Suspected discontinuity encountered at r=1.49999747e+00 (|T^5| = 6.33648458e+00) ==> Suspected discontinuity encountered at r=1.50999747e+00 (|T^5| = 5.53141098e+00) ==> Suspected discontinuity encountered at r=1.51999747e+00 (|T^5| = 4.86481457e+00) ==> Suspected discontinuity encountered at r=1.52999747e+00 (|T^5| = 4.24907794e+00) ==> Suspected discontinuity encountered at r=1.53999747e+00 (|T^5| = 3.75007317e+00) ==> Suspected discontinuity encountered at r=1.54999747e+00 (|T^5| = 3.28846209e+00) ==> Suspected discontinuity encountered at r=1.55999747e+00 (|T^5| = 2.88576801e+00) ==> Suspected discontinuity encountered at r=1.56999747e+00 (|T^5| = 2.55285954e+00) ==> Suspected discontinuity encountered at r=1.57999747e+00 (|T^5| = 2.23847214e+00) ==> Suspected discontinuity encountered at r=1.58999747e+00 (|T^5| = 1.98215402e+00) ==> Suspected discontinuity encountered at r=1.59999747e+00 (|T^5| = 1.74127610e+00) ==> Suspected discontinuity encountered at r=1.60999747e+00 (|T^5| = 1.54234264e+00) ==> Suspected discontinuity encountered at r=1.61999747e+00 (|T^5| = 1.36426634e+00) ==> Suspected discontinuity encountered at r=1.62999747e+00 (|T^5| = 1.20250916e+00) ==> Suspected discontinuity encountered at r=1.63999747e+00 (|T^5| = 1.06697810e+00) ==> Suspected discontinuity encountered at r=9.65999747e+00 (|T^5| = 1.97878059e+01) ----------------------------------------------------------------------------------------------------- DIMER Au--Pu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.22999679e+00 -1.03890911e+00 34 68 none Cutoff separation: 1.15103900e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 5.29118563e-04 ** NO ** 2nd-Deriv -3.21659668e-04 ** NO ** 3rd-Deriv 2.23324433e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.61500,11.51039] at 990 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuPu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuPu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuPu.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuPu.dat") ==> Suspected discontinuity encountered at r=1.63499839e+00 (|T^5| = 3.44089109e+00) ==> Suspected discontinuity encountered at r=1.64499839e+00 (|T^5| = 3.05296760e+00) ==> Suspected discontinuity encountered at r=1.65499839e+00 (|T^5| = 2.70261360e+00) ==> Suspected discontinuity encountered at r=1.66499839e+00 (|T^5| = 2.40684324e+00) ==> Suspected discontinuity encountered at r=1.67499839e+00 (|T^5| = 2.11758042e+00) ==> Suspected discontinuity encountered at r=1.68499839e+00 (|T^5| = 1.90172762e+00) ==> Suspected discontinuity encountered at r=1.69499839e+00 (|T^5| = 1.65929372e+00) ==> Suspected discontinuity encountered at r=1.70499839e+00 (|T^5| = 1.53093584e+00) ==> Suspected discontinuity encountered at r=1.71499839e+00 (|T^5| = 1.30235933e+00) ==> Suspected discontinuity encountered at r=1.72499839e+00 (|T^5| = 1.17869340e+00) ==> Suspected discontinuity encountered at r=1.73499839e+00 (|T^5| = 1.07105748e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--Ra ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.56999616e+00 -1.98373957e+00 33 66 none Cutoff separation: 1.27220400e+01 -4.52973509e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -4.52973509e-12 yes 1st-Deriv 9.14086314e-04 ** NO ** 2nd-Deriv -5.02743657e-04 ** NO ** 3rd-Deriv 3.15925064e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.78500,12.72204] at 1094 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuRa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuRa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuRa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuRa.dat") ==> Suspected discontinuity encountered at r=1.80499808e+00 (|T^5| = 3.04619275e+00) ==> Suspected discontinuity encountered at r=1.81499808e+00 (|T^5| = 2.70088459e+00) ==> Suspected discontinuity encountered at r=1.82499808e+00 (|T^5| = 2.45080358e+00) ==> Suspected discontinuity encountered at r=1.83499808e+00 (|T^5| = 2.20186637e+00) ==> Suspected discontinuity encountered at r=1.84499808e+00 (|T^5| = 1.94291413e+00) ==> Suspected discontinuity encountered at r=1.85499808e+00 (|T^5| = 1.78207904e+00) ==> Suspected discontinuity encountered at r=1.86499808e+00 (|T^5| = 1.56760270e+00) ==> Suspected discontinuity encountered at r=1.87499808e+00 (|T^5| = 1.43054190e+00) ==> Suspected discontinuity encountered at r=1.88499808e+00 (|T^5| = 1.28569602e+00) ==> Suspected discontinuity encountered at r=1.89499808e+00 (|T^5| = 1.14046267e+00) ==> Suspected discontinuity encountered at r=1.90499808e+00 (|T^5| = 1.04702365e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--Rb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.55999502e+00 -1.03808388e+00 33 66 none Cutoff separation: 1.26863900e+01 -7.83136576e-14 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -7.83136576e-14 yes 1st-Deriv 4.79684560e-04 ** NO ** 2nd-Deriv -2.64565877e-04 ** NO ** 3rd-Deriv 1.66720885e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.78000,12.68639] at 1091 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuRb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuRb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuRb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuRb.dat") ==> Suspected discontinuity encountered at r=1.79999751e+00 (|T^5| = 1.62661346e+00) ==> Suspected discontinuity encountered at r=1.80999751e+00 (|T^5| = 1.46032088e+00) ==> Suspected discontinuity encountered at r=1.81999751e+00 (|T^5| = 1.29529263e+00) ==> Suspected discontinuity encountered at r=1.82999751e+00 (|T^5| = 1.18077334e+00) ==> Suspected discontinuity encountered at r=1.83999751e+00 (|T^5| = 1.04275871e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--Re ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.86999515e+00 -3.19606052e+00 34 68 none Cutoff separation: 1.02275400e+01 -3.40006408e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -3.40006408e-12 yes 1st-Deriv 1.83187997e-03 ** NO ** 2nd-Deriv -1.25326232e-03 ** NO ** 3rd-Deriv 9.79636698e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.43500,10.22754] at 880 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuRe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuRe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuRe.dat") ==> Suspected discontinuity encountered at r=1.45499758e+00 (|T^5| = 2.01931107e+00) ==> Suspected discontinuity encountered at r=1.46499758e+00 (|T^5| = 1.77354165e+00) ==> Suspected discontinuity encountered at r=1.47499758e+00 (|T^5| = 1.55904187e+00) ==> Suspected discontinuity encountered at r=1.48499758e+00 (|T^5| = 1.37167384e+00) ==> Suspected discontinuity encountered at r=1.49499758e+00 (|T^5| = 1.20788627e+00) ==> Suspected discontinuity encountered at r=1.50499758e+00 (|T^5| = 1.06451262e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuRe.dat") ==> Suspected discontinuity encountered at r=1.45499758e+00 (|T^5| = 2.63257286e+01) ==> Suspected discontinuity encountered at r=1.46499758e+00 (|T^5| = 2.28898058e+01) ==> Suspected discontinuity encountered at r=1.47499758e+00 (|T^5| = 2.00804466e+01) ==> Suspected discontinuity encountered at r=1.48499758e+00 (|T^5| = 1.74850042e+01) ==> Suspected discontinuity encountered at r=1.49499758e+00 (|T^5| = 1.52875629e+01) ==> Suspected discontinuity encountered at r=1.50499758e+00 (|T^5| = 1.34451940e+01) ==> Suspected discontinuity encountered at r=1.51499758e+00 (|T^5| = 1.17173632e+01) ==> Suspected discontinuity encountered at r=1.52499758e+00 (|T^5| = 1.02976239e+01) ==> Suspected discontinuity encountered at r=1.53499758e+00 (|T^5| = 9.07562914e+00) ==> Suspected discontinuity encountered at r=1.54499758e+00 (|T^5| = 7.89979424e+00) ==> Suspected discontinuity encountered at r=1.55499758e+00 (|T^5| = 7.01230278e+00) ==> Suspected discontinuity encountered at r=1.56499758e+00 (|T^5| = 6.14422864e+00) ==> Suspected discontinuity encountered at r=1.57499758e+00 (|T^5| = 5.40132753e+00) ==> Suspected discontinuity encountered at r=1.58499758e+00 (|T^5| = 4.77880467e+00) ==> Suspected discontinuity encountered at r=1.59499758e+00 (|T^5| = 4.20149795e+00) ==> Suspected discontinuity encountered at r=1.60499758e+00 (|T^5| = 3.72266569e+00) ==> Suspected discontinuity encountered at r=1.61499758e+00 (|T^5| = 3.27426281e+00) ==> Suspected discontinuity encountered at r=1.62499758e+00 (|T^5| = 2.90715368e+00) ==> Suspected discontinuity encountered at r=1.63499758e+00 (|T^5| = 2.56015001e+00) ==> Suspected discontinuity encountered at r=1.64499758e+00 (|T^5| = 2.28321413e+00) ==> Suspected discontinuity encountered at r=1.65499758e+00 (|T^5| = 2.00502346e+00) ==> Suspected discontinuity encountered at r=1.66499758e+00 (|T^5| = 1.78947829e+00) ==> Suspected discontinuity encountered at r=1.67499758e+00 (|T^5| = 1.58492201e+00) ==> Suspected discontinuity encountered at r=1.68499758e+00 (|T^5| = 1.40799872e+00) ==> Suspected discontinuity encountered at r=1.69499758e+00 (|T^5| = 1.24091858e+00) ==> Suspected discontinuity encountered at r=1.70499758e+00 (|T^5| = 1.13505988e+00) ==> Suspected discontinuity encountered at r=1.01949976e+01 (|T^5| = 3.44128910e+01) ----------------------------------------------------------------------------------------------------- DIMER Au--Rf ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.92999636e+00 -2.63835401e+00 34 68 none Cutoff separation: 1.04413400e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.48127238e-03 ** NO ** 2nd-Deriv -9.92637289e-04 ** NO ** 3rd-Deriv 7.59555704e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.46500,10.44134] at 898 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuRf.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuRf.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuRf.dat") ==> Suspected discontinuity encountered at r=1.48499818e+00 (|T^5| = 1.45161842e+00) ==> Suspected discontinuity encountered at r=1.49499818e+00 (|T^5| = 1.27823932e+00) ==> Suspected discontinuity encountered at r=1.50499818e+00 (|T^5| = 1.12656805e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuRf.dat") ==> Suspected discontinuity encountered at r=1.48499818e+00 (|T^5| = 1.85230581e+01) ==> Suspected discontinuity encountered at r=1.49499818e+00 (|T^5| = 1.62199467e+01) ==> Suspected discontinuity encountered at r=1.50499818e+00 (|T^5| = 1.41599695e+01) ==> Suspected discontinuity encountered at r=1.51499818e+00 (|T^5| = 1.24499439e+01) ==> Suspected discontinuity encountered at r=1.52499818e+00 (|T^5| = 1.08955067e+01) ==> Suspected discontinuity encountered at r=1.53499818e+00 (|T^5| = 9.56000094e+00) ==> Suspected discontinuity encountered at r=1.54499818e+00 (|T^5| = 8.42404850e+00) ==> Suspected discontinuity encountered at r=1.55499818e+00 (|T^5| = 7.37082386e+00) ==> Suspected discontinuity encountered at r=1.56499818e+00 (|T^5| = 6.51561906e+00) ==> Suspected discontinuity encountered at r=1.57499818e+00 (|T^5| = 5.73126037e+00) ==> Suspected discontinuity encountered at r=1.58499818e+00 (|T^5| = 5.03260628e+00) ==> Suspected discontinuity encountered at r=1.59499818e+00 (|T^5| = 4.47365756e+00) ==> Suspected discontinuity encountered at r=1.60499818e+00 (|T^5| = 3.91335344e+00) ==> Suspected discontinuity encountered at r=1.61499818e+00 (|T^5| = 3.48126158e+00) ==> Suspected discontinuity encountered at r=1.62499818e+00 (|T^5| = 3.07526227e+00) ==> Suspected discontinuity encountered at r=1.63499818e+00 (|T^5| = 2.70542038e+00) ==> Suspected discontinuity encountered at r=1.64499818e+00 (|T^5| = 2.41150040e+00) ==> Suspected discontinuity encountered at r=1.65499818e+00 (|T^5| = 2.13338028e+00) ==> Suspected discontinuity encountered at r=1.66499818e+00 (|T^5| = 1.88813432e+00) ==> Suspected discontinuity encountered at r=1.67499818e+00 (|T^5| = 1.67547804e+00) ==> Suspected discontinuity encountered at r=1.68499818e+00 (|T^5| = 1.49215825e+00) ==> Suspected discontinuity encountered at r=1.69499818e+00 (|T^5| = 1.31569846e+00) ==> Suspected discontinuity encountered at r=1.70499818e+00 (|T^5| = 1.19559017e+00) ==> Suspected discontinuity encountered at r=1.71499818e+00 (|T^5| = 1.03498196e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--Rg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.56999472e+00 -2.18533829e+00 32 64 none Cutoff separation: 9.15844000e+00 -4.31793186e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -4.31793186e-12 yes 1st-Deriv 1.39879761e-03 ** NO ** 2nd-Deriv -1.06868455e-03 ** NO ** 3rd-Deriv 9.32872468e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.28500,9.15844] at 788 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuRg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuRg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuRg.dat") ==> Suspected discontinuity encountered at r=1.30499736e+00 (|T^5| = 2.88175458e+00) ==> Suspected discontinuity encountered at r=1.31499736e+00 (|T^5| = 2.49382720e+00) ==> Suspected discontinuity encountered at r=1.32499736e+00 (|T^5| = 2.16036794e+00) ==> Suspected discontinuity encountered at r=1.33499736e+00 (|T^5| = 1.87365185e+00) ==> Suspected discontinuity encountered at r=1.34499736e+00 (|T^5| = 1.62655730e+00) ==> Suspected discontinuity encountered at r=1.35499736e+00 (|T^5| = 1.41364959e+00) ==> Suspected discontinuity encountered at r=1.36499736e+00 (|T^5| = 1.22977917e+00) ==> Suspected discontinuity encountered at r=1.37499736e+00 (|T^5| = 1.07096563e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuRg.dat") ==> Suspected discontinuity encountered at r=1.30499736e+00 (|T^5| = 4.18176281e+01) ==> Suspected discontinuity encountered at r=1.31499736e+00 (|T^5| = 3.59271316e+01) ==> Suspected discontinuity encountered at r=1.32499736e+00 (|T^5| = 3.08906650e+01) ==> Suspected discontinuity encountered at r=1.33499736e+00 (|T^5| = 2.65833698e+01) ==> Suspected discontinuity encountered at r=1.34499736e+00 (|T^5| = 2.29152438e+01) ==> Suspected discontinuity encountered at r=1.35499736e+00 (|T^5| = 1.97622844e+01) ==> Suspected discontinuity encountered at r=1.36499736e+00 (|T^5| = 1.70658672e+01) ==> Suspected discontinuity encountered at r=1.37499736e+00 (|T^5| = 1.47752782e+01) ==> Suspected discontinuity encountered at r=1.38499736e+00 (|T^5| = 1.27401908e+01) ==> Suspected discontinuity encountered at r=1.39499736e+00 (|T^5| = 1.11012750e+01) ==> Suspected discontinuity encountered at r=1.40499736e+00 (|T^5| = 9.56771930e+00) ==> Suspected discontinuity encountered at r=1.41499736e+00 (|T^5| = 8.34337923e+00) ==> Suspected discontinuity encountered at r=1.42499736e+00 (|T^5| = 7.23272252e+00) ==> Suspected discontinuity encountered at r=1.43499736e+00 (|T^5| = 6.30430777e+00) ==> Suspected discontinuity encountered at r=1.44499736e+00 (|T^5| = 5.46925930e+00) ==> Suspected discontinuity encountered at r=1.45499736e+00 (|T^5| = 4.78952179e+00) ==> Suspected discontinuity encountered at r=1.46499736e+00 (|T^5| = 4.15932335e+00) ==> Suspected discontinuity encountered at r=1.47499736e+00 (|T^5| = 3.64059824e+00) ==> Suspected discontinuity encountered at r=1.48499736e+00 (|T^5| = 3.18341071e+00) ==> Suspected discontinuity encountered at r=1.49499736e+00 (|T^5| = 2.77372685e+00) ==> Suspected discontinuity encountered at r=1.50499736e+00 (|T^5| = 2.44154003e+00) ==> Suspected discontinuity encountered at r=1.51499736e+00 (|T^5| = 2.12712833e+00) ==> Suspected discontinuity encountered at r=1.52499736e+00 (|T^5| = 1.87977643e+00) ==> Suspected discontinuity encountered at r=1.53499736e+00 (|T^5| = 1.63310684e+00) ==> Suspected discontinuity encountered at r=1.54499736e+00 (|T^5| = 1.44809743e+00) ==> Suspected discontinuity encountered at r=1.55499736e+00 (|T^5| = 1.26752775e+00) ==> Suspected discontinuity encountered at r=1.56499736e+00 (|T^5| = 1.11542893e+00) ==> Suspected discontinuity encountered at r=9.12499736e+00 (|T^5| = 5.98641871e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--Rh ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.77999614e+00 -2.35297962e+00 34 68 none Cutoff separation: 9.90679000e+00 -2.41827131e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -2.41827131e-12 yes 1st-Deriv 1.39234218e-03 ** NO ** 2nd-Deriv -9.83397668e-04 ** NO ** 3rd-Deriv 7.93579540e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.39000,9.90679] at 852 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuRh.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuRh.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuRh.dat") ==> Suspected discontinuity encountered at r=1.40999807e+00 (|T^5| = 1.83905771e+00) ==> Suspected discontinuity encountered at r=1.41999807e+00 (|T^5| = 1.60858751e+00) ==> Suspected discontinuity encountered at r=1.42999807e+00 (|T^5| = 1.40830010e+00) ==> Suspected discontinuity encountered at r=1.43999807e+00 (|T^5| = 1.23413277e+00) ==> Suspected discontinuity encountered at r=1.44999807e+00 (|T^5| = 1.08245513e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuRh.dat") ==> Suspected discontinuity encountered at r=1.40999807e+00 (|T^5| = 2.47305787e+01) ==> Suspected discontinuity encountered at r=1.41999807e+00 (|T^5| = 2.14332256e+01) ==> Suspected discontinuity encountered at r=1.42999807e+00 (|T^5| = 1.86764863e+01) ==> Suspected discontinuity encountered at r=1.43999807e+00 (|T^5| = 1.62499736e+01) ==> Suspected discontinuity encountered at r=1.44999807e+00 (|T^5| = 1.41288647e+01) ==> Suspected discontinuity encountered at r=1.45999807e+00 (|T^5| = 1.23400965e+01) ==> Suspected discontinuity encountered at r=1.46999807e+00 (|T^5| = 1.07648982e+01) ==> Suspected discontinuity encountered at r=1.47999807e+00 (|T^5| = 9.39284761e+00) ==> Suspected discontinuity encountered at r=1.48999807e+00 (|T^5| = 8.24318854e+00) ==> Suspected discontinuity encountered at r=1.49999807e+00 (|T^5| = 7.16122069e+00) ==> Suspected discontinuity encountered at r=1.50999807e+00 (|T^5| = 6.33347310e+00) ==> Suspected discontinuity encountered at r=1.51999807e+00 (|T^5| = 5.49728087e+00) ==> Suspected discontinuity encountered at r=1.52999807e+00 (|T^5| = 4.86771965e+00) ==> Suspected discontinuity encountered at r=1.53999807e+00 (|T^5| = 4.24004813e+00) ==> Suspected discontinuity encountered at r=1.54999807e+00 (|T^5| = 3.74590058e+00) ==> Suspected discontinuity encountered at r=1.55999807e+00 (|T^5| = 3.29170140e+00) ==> Suspected discontinuity encountered at r=1.56999807e+00 (|T^5| = 2.89402067e+00) ==> Suspected discontinuity encountered at r=1.57999807e+00 (|T^5| = 2.55186497e+00) ==> Suspected discontinuity encountered at r=1.58999807e+00 (|T^5| = 2.24949110e+00) ==> Suspected discontinuity encountered at r=1.59999807e+00 (|T^5| = 1.98463468e+00) ==> Suspected discontinuity encountered at r=1.60999807e+00 (|T^5| = 1.75581540e+00) ==> Suspected discontinuity encountered at r=1.61999807e+00 (|T^5| = 1.54717790e+00) ==> Suspected discontinuity encountered at r=1.62999807e+00 (|T^5| = 1.37030607e+00) ==> Suspected discontinuity encountered at r=1.63999807e+00 (|T^5| = 1.21218198e+00) ==> Suspected discontinuity encountered at r=1.64999807e+00 (|T^5| = 1.07835095e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--Rn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.85999962e+00 -2.22432248e-01 34 68 none Cutoff separation: 1.01918900e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.27939176e-04 ** NO ** 2nd-Deriv -8.78365473e-05 ** NO ** 3rd-Deriv 6.88533419e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.43000,10.19189] at 877 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuRn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuRn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuRn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuRn.dat") ==> Suspected discontinuity encountered at r=1.44999981e+00 (|T^5| = 1.88286481e+00) ==> Suspected discontinuity encountered at r=1.45999981e+00 (|T^5| = 1.63828095e+00) ==> Suspected discontinuity encountered at r=1.46999981e+00 (|T^5| = 1.43013234e+00) ==> Suspected discontinuity encountered at r=1.47999981e+00 (|T^5| = 1.24955226e+00) ==> Suspected discontinuity encountered at r=1.48999981e+00 (|T^5| = 1.09112719e+00) ==> Suspected discontinuity encountered at r=1.01599998e+01 (|T^5| = 2.06143310e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--Ru ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.81999508e+00 -2.12473667e+00 34 68 none Cutoff separation: 1.00493400e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.23944039e-03 ** NO ** 2nd-Deriv -8.63015168e-04 ** NO ** 3rd-Deriv 6.86335721e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.41000,10.04934] at 864 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuRu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuRu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuRu.dat") ==> Suspected discontinuity encountered at r=1.42999754e+00 (|T^5| = 1.50964873e+00) ==> Suspected discontinuity encountered at r=1.43999754e+00 (|T^5| = 1.32291279e+00) ==> Suspected discontinuity encountered at r=1.44999754e+00 (|T^5| = 1.16033243e+00) ==> Suspected discontinuity encountered at r=1.45999754e+00 (|T^5| = 1.01866590e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuRu.dat") ==> Suspected discontinuity encountered at r=1.42999754e+00 (|T^5| = 2.00596114e+01) ==> Suspected discontinuity encountered at r=1.43999754e+00 (|T^5| = 1.73569122e+01) ==> Suspected discontinuity encountered at r=1.44999754e+00 (|T^5| = 1.51858942e+01) ==> Suspected discontinuity encountered at r=1.45999754e+00 (|T^5| = 1.32227007e+01) ==> Suspected discontinuity encountered at r=1.46999754e+00 (|T^5| = 1.15298997e+01) ==> Suspected discontinuity encountered at r=1.47999754e+00 (|T^5| = 1.00739949e+01) ==> Suspected discontinuity encountered at r=1.48999754e+00 (|T^5| = 8.83311480e+00) ==> Suspected discontinuity encountered at r=1.49999754e+00 (|T^5| = 7.68775090e+00) ==> Suspected discontinuity encountered at r=1.50999754e+00 (|T^5| = 6.76386031e+00) ==> Suspected discontinuity encountered at r=1.51999754e+00 (|T^5| = 5.92866959e+00) ==> Suspected discontinuity encountered at r=1.52999754e+00 (|T^5| = 5.18141780e+00) ==> Suspected discontinuity encountered at r=1.53999754e+00 (|T^5| = 4.56940967e+00) ==> Suspected discontinuity encountered at r=1.54999754e+00 (|T^5| = 4.00908704e+00) ==> Suspected discontinuity encountered at r=1.55999754e+00 (|T^5| = 3.52584744e+00) ==> Suspected discontinuity encountered at r=1.56999754e+00 (|T^5| = 3.10165435e+00) ==> Suspected discontinuity encountered at r=1.57999754e+00 (|T^5| = 2.73946606e+00) ==> Suspected discontinuity encountered at r=1.58999754e+00 (|T^5| = 2.40967894e+00) ==> Suspected discontinuity encountered at r=1.59999754e+00 (|T^5| = 2.12998138e+00) ==> Suspected discontinuity encountered at r=1.60999754e+00 (|T^5| = 1.87568595e+00) ==> Suspected discontinuity encountered at r=1.61999754e+00 (|T^5| = 1.66452384e+00) ==> Suspected discontinuity encountered at r=1.62999754e+00 (|T^5| = 1.46425811e+00) ==> Suspected discontinuity encountered at r=1.63999754e+00 (|T^5| = 1.30839668e+00) ==> Suspected discontinuity encountered at r=1.64999754e+00 (|T^5| = 1.14445259e+00) ==> Suspected discontinuity encountered at r=1.65999754e+00 (|T^5| = 1.02160178e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--S ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.40999898e+00 -3.17096203e+00 33 66 none Cutoff separation: 8.58826500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.16444851e-03 ** NO ** 2nd-Deriv -1.76346065e-03 ** NO ** 3rd-Deriv 1.64068474e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.20500,8.58827] at 739 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuS.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuS.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuS.dat") ==> Suspected discontinuity encountered at r=1.22499949e+00 (|T^5| = 6.40559604e+00) ==> Suspected discontinuity encountered at r=1.23499949e+00 (|T^5| = 5.49145322e+00) ==> Suspected discontinuity encountered at r=1.24499949e+00 (|T^5| = 4.71362849e+00) ==> Suspected discontinuity encountered at r=1.25499949e+00 (|T^5| = 4.05089425e+00) ==> Suspected discontinuity encountered at r=1.26499949e+00 (|T^5| = 3.48544866e+00) ==> Suspected discontinuity encountered at r=1.27499949e+00 (|T^5| = 3.00257185e+00) ==> Suspected discontinuity encountered at r=1.28499949e+00 (|T^5| = 2.58949846e+00) ==> Suspected discontinuity encountered at r=1.29499949e+00 (|T^5| = 2.23584402e+00) ==> Suspected discontinuity encountered at r=1.30499949e+00 (|T^5| = 1.93267169e+00) ==> Suspected discontinuity encountered at r=1.31499949e+00 (|T^5| = 1.67243176e+00) ==> Suspected discontinuity encountered at r=1.32499949e+00 (|T^5| = 1.44881960e+00) ==> Suspected discontinuity encountered at r=1.33499949e+00 (|T^5| = 1.25647163e+00) ==> Suspected discontinuity encountered at r=1.34499949e+00 (|T^5| = 1.09077337e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuS.dat") ==> Suspected discontinuity encountered at r=1.22499949e+00 (|T^5| = 9.90491855e+01) ==> Suspected discontinuity encountered at r=1.23499949e+00 (|T^5| = 8.42152459e+01) ==> Suspected discontinuity encountered at r=1.24499949e+00 (|T^5| = 7.16947982e+01) ==> Suspected discontinuity encountered at r=1.25499949e+00 (|T^5| = 6.11538042e+01) ==> Suspected discontinuity encountered at r=1.26499949e+00 (|T^5| = 5.21803434e+01) ==> Suspected discontinuity encountered at r=1.27499949e+00 (|T^5| = 4.46184478e+01) ==> Suspected discontinuity encountered at r=1.28499949e+00 (|T^5| = 3.81732516e+01) ==> Suspected discontinuity encountered at r=1.29499949e+00 (|T^5| = 3.26950226e+01) ==> Suspected discontinuity encountered at r=1.30499949e+00 (|T^5| = 2.80661744e+01) ==> Suspected discontinuity encountered at r=1.31499949e+00 (|T^5| = 2.40979551e+01) ==> Suspected discontinuity encountered at r=1.32499949e+00 (|T^5| = 2.07119044e+01) ==> Suspected discontinuity encountered at r=1.33499949e+00 (|T^5| = 1.78344099e+01) ==> Suspected discontinuity encountered at r=1.34499949e+00 (|T^5| = 1.53624821e+01) ==> Suspected discontinuity encountered at r=1.35499949e+00 (|T^5| = 1.32636055e+01) ==> Suspected discontinuity encountered at r=1.36499949e+00 (|T^5| = 1.14449029e+01) ==> Suspected discontinuity encountered at r=1.37499949e+00 (|T^5| = 9.89269083e+00) ==> Suspected discontinuity encountered at r=1.38499949e+00 (|T^5| = 8.57513366e+00) ==> Suspected discontinuity encountered at r=1.39499949e+00 (|T^5| = 7.41313030e+00) ==> Suspected discontinuity encountered at r=1.40499949e+00 (|T^5| = 6.43736337e+00) ==> Suspected discontinuity encountered at r=1.41499949e+00 (|T^5| = 5.58466468e+00) ==> Suspected discontinuity encountered at r=1.42499949e+00 (|T^5| = 4.86016204e+00) ==> Suspected discontinuity encountered at r=1.43499949e+00 (|T^5| = 4.21397176e+00) ==> Suspected discontinuity encountered at r=1.44499949e+00 (|T^5| = 3.68134227e+00) ==> Suspected discontinuity encountered at r=1.45499949e+00 (|T^5| = 3.20219661e+00) ==> Suspected discontinuity encountered at r=1.46499949e+00 (|T^5| = 2.79393638e+00) ==> Suspected discontinuity encountered at r=1.47499949e+00 (|T^5| = 2.43978159e+00) ==> Suspected discontinuity encountered at r=1.48499949e+00 (|T^5| = 2.13229492e+00) ==> Suspected discontinuity encountered at r=1.49499949e+00 (|T^5| = 1.86381061e+00) ==> Suspected discontinuity encountered at r=1.50499949e+00 (|T^5| = 1.63412108e+00) ==> Suspected discontinuity encountered at r=1.51499949e+00 (|T^5| = 1.42865523e+00) ==> Suspected discontinuity encountered at r=1.52499949e+00 (|T^5| = 1.25658627e+00) ==> Suspected discontinuity encountered at r=1.53499949e+00 (|T^5| = 1.09845322e+00) ==> Suspected discontinuity encountered at r=8.55499949e+00 (|T^5| = 1.31716297e+01) ----------------------------------------------------------------------------------------------------- DIMER Au--Sb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.74999834e+00 -2.66590662e+00 32 64 none Cutoff separation: 9.79988501e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.59472490e-03 ** NO ** 2nd-Deriv -1.13878412e-03 ** NO ** 3rd-Deriv 9.28389795e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.37500,9.79989] at 843 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuSb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuSb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuSb.dat") ==> Suspected discontinuity encountered at r=1.39499917e+00 (|T^5| = 2.24000026e+00) ==> Suspected discontinuity encountered at r=1.40499917e+00 (|T^5| = 1.95650743e+00) ==> Suspected discontinuity encountered at r=1.41499917e+00 (|T^5| = 1.71048729e+00) ==> Suspected discontinuity encountered at r=1.42499917e+00 (|T^5| = 1.49684032e+00) ==> Suspected discontinuity encountered at r=1.43499917e+00 (|T^5| = 1.31107421e+00) ==> Suspected discontinuity encountered at r=1.44499917e+00 (|T^5| = 1.14944548e+00) ==> Suspected discontinuity encountered at r=1.45499917e+00 (|T^5| = 1.00861325e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuSb.dat") ==> Suspected discontinuity encountered at r=1.39499917e+00 (|T^5| = 3.03869476e+01) ==> Suspected discontinuity encountered at r=1.40499917e+00 (|T^5| = 2.64564343e+01) ==> Suspected discontinuity encountered at r=1.41499917e+00 (|T^5| = 2.28329022e+01) ==> Suspected discontinuity encountered at r=1.42499917e+00 (|T^5| = 1.99537562e+01) ==> Suspected discontinuity encountered at r=1.43499917e+00 (|T^5| = 1.72814911e+01) ==> Suspected discontinuity encountered at r=1.44499917e+00 (|T^5| = 1.50707178e+01) ==> Suspected discontinuity encountered at r=1.45499917e+00 (|T^5| = 1.31629800e+01) ==> Suspected discontinuity encountered at r=1.46499917e+00 (|T^5| = 1.14412831e+01) ==> Suspected discontinuity encountered at r=1.47499917e+00 (|T^5| = 9.99794229e+00) ==> Suspected discontinuity encountered at r=1.48499917e+00 (|T^5| = 8.75903054e+00) ==> Suspected discontinuity encountered at r=1.49499917e+00 (|T^5| = 7.63727738e+00) ==> Suspected discontinuity encountered at r=1.50499917e+00 (|T^5| = 6.69966860e+00) ==> Suspected discontinuity encountered at r=1.51499917e+00 (|T^5| = 5.86776692e+00) ==> Suspected discontinuity encountered at r=1.52499917e+00 (|T^5| = 5.14110282e+00) ==> Suspected discontinuity encountered at r=1.53499917e+00 (|T^5| = 4.52332847e+00) ==> Suspected discontinuity encountered at r=1.54499917e+00 (|T^5| = 3.95779937e+00) ==> Suspected discontinuity encountered at r=1.55499917e+00 (|T^5| = 3.49912345e+00) ==> Suspected discontinuity encountered at r=1.56499917e+00 (|T^5| = 3.06571782e+00) ==> Suspected discontinuity encountered at r=1.57499917e+00 (|T^5| = 2.69834733e+00) ==> Suspected discontinuity encountered at r=1.58499917e+00 (|T^5| = 2.39091039e+00) ==> Suspected discontinuity encountered at r=1.59499917e+00 (|T^5| = 2.09487404e+00) ==> Suspected discontinuity encountered at r=1.60499917e+00 (|T^5| = 1.86127040e+00) ==> Suspected discontinuity encountered at r=1.61499917e+00 (|T^5| = 1.63338324e+00) ==> Suspected discontinuity encountered at r=1.62499917e+00 (|T^5| = 1.45447659e+00) ==> Suspected discontinuity encountered at r=1.63499917e+00 (|T^5| = 1.27870168e+00) ==> Suspected discontinuity encountered at r=1.64499917e+00 (|T^5| = 1.13279467e+00) ==> Suspected discontinuity encountered at r=1.65499917e+00 (|T^5| = 1.01387590e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--Sc ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.05999991e+00 -1.94909867e+00 34 68 none Cutoff separation: 1.09045900e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.04782831e-03 ** NO ** 2nd-Deriv -6.72373709e-04 ** NO ** 3rd-Deriv 4.92782544e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.53000,10.90459] at 938 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuSc.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuSc.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuSc.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuSc.dat") ==> Suspected discontinuity encountered at r=1.54999996e+00 (|T^5| = 9.77549523e+00) ==> Suspected discontinuity encountered at r=1.55999996e+00 (|T^5| = 8.63071651e+00) ==> Suspected discontinuity encountered at r=1.56999996e+00 (|T^5| = 7.59438346e+00) ==> Suspected discontinuity encountered at r=1.57999996e+00 (|T^5| = 6.67919655e+00) ==> Suspected discontinuity encountered at r=1.58999996e+00 (|T^5| = 5.91717416e+00) ==> Suspected discontinuity encountered at r=1.59999996e+00 (|T^5| = 5.18389035e+00) ==> Suspected discontinuity encountered at r=1.60999996e+00 (|T^5| = 4.61283558e+00) ==> Suspected discontinuity encountered at r=1.61999996e+00 (|T^5| = 4.04602509e+00) ==> Suspected discontinuity encountered at r=1.62999996e+00 (|T^5| = 3.60948771e+00) ==> Suspected discontinuity encountered at r=1.63999996e+00 (|T^5| = 3.16752874e+00) ==> Suspected discontinuity encountered at r=1.64999996e+00 (|T^5| = 2.82415295e+00) ==> Suspected discontinuity encountered at r=1.65999996e+00 (|T^5| = 2.49014929e+00) ==> Suspected discontinuity encountered at r=1.66999996e+00 (|T^5| = 2.22622152e+00) ==> Suspected discontinuity encountered at r=1.67999996e+00 (|T^5| = 1.95176167e+00) ==> Suspected discontinuity encountered at r=1.68999996e+00 (|T^5| = 1.75666471e+00) ==> Suspected discontinuity encountered at r=1.69999996e+00 (|T^5| = 1.54438475e+00) ==> Suspected discontinuity encountered at r=1.70999996e+00 (|T^5| = 1.40618531e+00) ==> Suspected discontinuity encountered at r=1.71999996e+00 (|T^5| = 1.19804655e+00) ==> Suspected discontinuity encountered at r=1.72999996e+00 (|T^5| = 1.10777161e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--Se ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.55999919e+00 -2.79176881e+00 32 64 none Cutoff separation: 9.12280500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.79396101e-03 ** NO ** 2nd-Deriv -1.37595152e-03 ** NO ** 3rd-Deriv 1.20559777e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.28000,9.12281] at 785 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuSe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuSe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuSe.dat") ==> Suspected discontinuity encountered at r=1.29999960e+00 (|T^5| = 3.77808071e+00) ==> Suspected discontinuity encountered at r=1.30999960e+00 (|T^5| = 3.26756829e+00) ==> Suspected discontinuity encountered at r=1.31999960e+00 (|T^5| = 2.82925521e+00) ==> Suspected discontinuity encountered at r=1.32999960e+00 (|T^5| = 2.45232150e+00) ==> Suspected discontinuity encountered at r=1.33999960e+00 (|T^5| = 2.12787988e+00) ==> Suspected discontinuity encountered at r=1.34999960e+00 (|T^5| = 1.84833213e+00) ==> Suspected discontinuity encountered at r=1.35999960e+00 (|T^5| = 1.60713444e+00) ==> Suspected discontinuity encountered at r=1.36999960e+00 (|T^5| = 1.39887440e+00) ==> Suspected discontinuity encountered at r=1.37999960e+00 (|T^5| = 1.21878657e+00) ==> Suspected discontinuity encountered at r=1.38999960e+00 (|T^5| = 1.06296617e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuSe.dat") ==> Suspected discontinuity encountered at r=1.29999960e+00 (|T^5| = 5.50581617e+01) ==> Suspected discontinuity encountered at r=1.30999960e+00 (|T^5| = 4.72405772e+01) ==> Suspected discontinuity encountered at r=1.31999960e+00 (|T^5| = 4.06247304e+01) ==> Suspected discontinuity encountered at r=1.32999960e+00 (|T^5| = 3.49009340e+01) ==> Suspected discontinuity encountered at r=1.33999960e+00 (|T^5| = 3.01101088e+01) ==> Suspected discontinuity encountered at r=1.34999960e+00 (|T^5| = 2.59211726e+01) ==> Suspected discontinuity encountered at r=1.35999960e+00 (|T^5| = 2.23910335e+01) ==> Suspected discontinuity encountered at r=1.36999960e+00 (|T^5| = 1.93639688e+01) ==> Suspected discontinuity encountered at r=1.37999960e+00 (|T^5| = 1.67087640e+01) ==> Suspected discontinuity encountered at r=1.38999960e+00 (|T^5| = 1.45053807e+01) ==> Suspected discontinuity encountered at r=1.39999960e+00 (|T^5| = 1.25574759e+01) ==> Suspected discontinuity encountered at r=1.40999960e+00 (|T^5| = 1.08943132e+01) ==> Suspected discontinuity encountered at r=1.41999960e+00 (|T^5| = 9.46919163e+00) ==> Suspected discontinuity encountered at r=1.42999960e+00 (|T^5| = 8.22507571e+00) ==> Suspected discontinuity encountered at r=1.43999960e+00 (|T^5| = 7.16719508e+00) ==> Suspected discontinuity encountered at r=1.44999960e+00 (|T^5| = 6.22719006e+00) ==> Suspected discontinuity encountered at r=1.45999960e+00 (|T^5| = 5.44795690e+00) ==> Suspected discontinuity encountered at r=1.46999960e+00 (|T^5| = 4.74398877e+00) ==> Suspected discontinuity encountered at r=1.47999960e+00 (|T^5| = 4.14085780e+00) ==> Suspected discontinuity encountered at r=1.48999960e+00 (|T^5| = 3.63606020e+00) ==> Suspected discontinuity encountered at r=1.49999960e+00 (|T^5| = 3.15670291e+00) ==> Suspected discontinuity encountered at r=1.50999960e+00 (|T^5| = 2.79231036e+00) ==> Suspected discontinuity encountered at r=1.51999960e+00 (|T^5| = 2.42509022e+00) ==> Suspected discontinuity encountered at r=1.52999960e+00 (|T^5| = 2.14320402e+00) ==> Suspected discontinuity encountered at r=1.53999960e+00 (|T^5| = 1.87205691e+00) ==> Suspected discontinuity encountered at r=1.54999960e+00 (|T^5| = 1.65319147e+00) ==> Suspected discontinuity encountered at r=1.55999960e+00 (|T^5| = 1.44603195e+00) ==> Suspected discontinuity encountered at r=1.56999960e+00 (|T^5| = 1.27924523e+00) ==> Suspected discontinuity encountered at r=1.57999960e+00 (|T^5| = 1.12382037e+00) ==> Suspected discontinuity encountered at r=9.08999960e+00 (|T^5| = 2.60134449e+01) ----------------------------------------------------------------------------------------------------- DIMER Au--Sg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.78999728e+00 -3.77044852e+00 34 68 none Cutoff separation: 9.94244000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.22309491e-03 ** NO ** 2nd-Deriv -1.56461064e-03 ** NO ** 3rd-Deriv 1.25752164e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.39500,9.94244] at 855 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuSg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuSg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuSg.dat") ==> Suspected discontinuity encountered at r=1.41499864e+00 (|T^5| = 2.87717800e+00) ==> Suspected discontinuity encountered at r=1.42499864e+00 (|T^5| = 2.51775661e+00) ==> Suspected discontinuity encountered at r=1.43499864e+00 (|T^5| = 2.20534215e+00) ==> Suspected discontinuity encountered at r=1.44499864e+00 (|T^5| = 1.93343082e+00) ==> Suspected discontinuity encountered at r=1.45499864e+00 (|T^5| = 1.69659840e+00) ==> Suspected discontinuity encountered at r=1.46499864e+00 (|T^5| = 1.49007034e+00) ==> Suspected discontinuity encountered at r=1.47499864e+00 (|T^5| = 1.30987549e+00) ==> Suspected discontinuity encountered at r=1.48499864e+00 (|T^5| = 1.15242892e+00) ==> Suspected discontinuity encountered at r=1.49499864e+00 (|T^5| = 1.01483086e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuSg.dat") ==> Suspected discontinuity encountered at r=1.41499864e+00 (|T^5| = 3.84908679e+01) ==> Suspected discontinuity encountered at r=1.42499864e+00 (|T^5| = 3.35016922e+01) ==> Suspected discontinuity encountered at r=1.43499864e+00 (|T^5| = 2.91084934e+01) ==> Suspected discontinuity encountered at r=1.44499864e+00 (|T^5| = 2.53714734e+01) ==> Suspected discontinuity encountered at r=1.45499864e+00 (|T^5| = 2.20649795e+01) ==> Suspected discontinuity encountered at r=1.46499864e+00 (|T^5| = 1.92944040e+01) ==> Suspected discontinuity encountered at r=1.47499864e+00 (|T^5| = 1.68284137e+01) ==> Suspected discontinuity encountered at r=1.48499864e+00 (|T^5| = 1.46941903e+01) ==> Suspected discontinuity encountered at r=1.49499864e+00 (|T^5| = 1.28778099e+01) ==> Suspected discontinuity encountered at r=1.50499864e+00 (|T^5| = 1.12531234e+01) ==> Suspected discontinuity encountered at r=1.51499864e+00 (|T^5| = 9.86889737e+00) ==> Suspected discontinuity encountered at r=1.52499864e+00 (|T^5| = 8.67425576e+00) ==> Suspected discontinuity encountered at r=1.53499864e+00 (|T^5| = 7.55543544e+00) ==> Suspected discontinuity encountered at r=1.54499864e+00 (|T^5| = 6.72190775e+00) ==> Suspected discontinuity encountered at r=1.55499864e+00 (|T^5| = 5.83435615e+00) ==> Suspected discontinuity encountered at r=1.56499864e+00 (|T^5| = 5.17518204e+00) ==> Suspected discontinuity encountered at r=1.57499864e+00 (|T^5| = 4.54764467e+00) ==> Suspected discontinuity encountered at r=1.58499864e+00 (|T^5| = 4.01217716e+00) ==> Suspected discontinuity encountered at r=1.59499864e+00 (|T^5| = 3.52291576e+00) ==> Suspected discontinuity encountered at r=1.60499864e+00 (|T^5| = 3.13042879e+00) ==> Suspected discontinuity encountered at r=1.61499864e+00 (|T^5| = 2.76092459e+00) ==> Suspected discontinuity encountered at r=1.62499864e+00 (|T^5| = 2.42214466e+00) ==> Suspected discontinuity encountered at r=1.63499864e+00 (|T^5| = 2.17442846e+00) ==> Suspected discontinuity encountered at r=1.64499864e+00 (|T^5| = 1.89654773e+00) ==> Suspected discontinuity encountered at r=1.65499864e+00 (|T^5| = 1.69819830e+00) ==> Suspected discontinuity encountered at r=1.66499864e+00 (|T^5| = 1.50083765e+00) ==> Suspected discontinuity encountered at r=1.67499864e+00 (|T^5| = 1.32831477e+00) ==> Suspected discontinuity encountered at r=1.68499864e+00 (|T^5| = 1.18460334e+00) ==> Suspected discontinuity encountered at r=1.69499864e+00 (|T^5| = 1.04284272e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--Si ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.47000018e+00 -2.70278355e+00 32 64 none Cutoff separation: 8.80208001e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.80006854e-03 ** NO ** 2nd-Deriv -1.43097516e-03 ** NO ** 3rd-Deriv 1.29875472e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.23500,8.80208] at 757 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuSi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuSi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuSi.dat") ==> Suspected discontinuity encountered at r=1.25500009e+00 (|T^5| = 4.63857305e+00) ==> Suspected discontinuity encountered at r=1.26500009e+00 (|T^5| = 3.99122140e+00) ==> Suspected discontinuity encountered at r=1.27500009e+00 (|T^5| = 3.43819526e+00) ==> Suspected discontinuity encountered at r=1.28500009e+00 (|T^5| = 2.96530258e+00) ==> Suspected discontinuity encountered at r=1.29500009e+00 (|T^5| = 2.56030307e+00) ==> Suspected discontinuity encountered at r=1.30500009e+00 (|T^5| = 2.21314773e+00) ==> Suspected discontinuity encountered at r=1.31500009e+00 (|T^5| = 1.91516862e+00) ==> Suspected discontinuity encountered at r=1.32500009e+00 (|T^5| = 1.65912282e+00) ==> Suspected discontinuity encountered at r=1.33500009e+00 (|T^5| = 1.43884048e+00) ==> Suspected discontinuity encountered at r=1.34500009e+00 (|T^5| = 1.24914489e+00) ==> Suspected discontinuity encountered at r=1.35500009e+00 (|T^5| = 1.08556515e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuSi.dat") ==> Suspected discontinuity encountered at r=1.25500009e+00 (|T^5| = 7.00187084e+01) ==> Suspected discontinuity encountered at r=1.26500009e+00 (|T^5| = 5.97545254e+01) ==> Suspected discontinuity encountered at r=1.27500009e+00 (|T^5| = 5.10963586e+01) ==> Suspected discontinuity encountered at r=1.28500009e+00 (|T^5| = 4.36933961e+01) ==> Suspected discontinuity encountered at r=1.29500009e+00 (|T^5| = 3.74586612e+01) ==> Suspected discontinuity encountered at r=1.30500009e+00 (|T^5| = 3.21186550e+01) ==> Suspected discontinuity encountered at r=1.31500009e+00 (|T^5| = 2.76088550e+01) ==> Suspected discontinuity encountered at r=1.32500009e+00 (|T^5| = 2.37073648e+01) ==> Suspected discontinuity encountered at r=1.33500009e+00 (|T^5| = 2.04232626e+01) ==> Suspected discontinuity encountered at r=1.34500009e+00 (|T^5| = 1.75941576e+01) ==> Suspected discontinuity encountered at r=1.35500009e+00 (|T^5| = 1.51925787e+01) ==> Suspected discontinuity encountered at r=1.36500009e+00 (|T^5| = 1.30846144e+01) ==> Suspected discontinuity encountered at r=1.37500009e+00 (|T^5| = 1.13631951e+01) ==> Suspected discontinuity encountered at r=1.38500009e+00 (|T^5| = 9.78703692e+00) ==> Suspected discontinuity encountered at r=1.39500009e+00 (|T^5| = 8.50315883e+00) ==> Suspected discontinuity encountered at r=1.40500009e+00 (|T^5| = 7.37796629e+00) ==> Suspected discontinuity encountered at r=1.41500009e+00 (|T^5| = 6.38078016e+00) ==> Suspected discontinuity encountered at r=1.42500009e+00 (|T^5| = 5.57467036e+00) ==> Suspected discontinuity encountered at r=1.43500009e+00 (|T^5| = 4.82560866e+00) ==> Suspected discontinuity encountered at r=1.44500009e+00 (|T^5| = 4.21137662e+00) ==> Suspected discontinuity encountered at r=1.45500009e+00 (|T^5| = 3.67261314e+00) ==> Suspected discontinuity encountered at r=1.46500009e+00 (|T^5| = 3.19356463e+00) ==> Suspected discontinuity encountered at r=1.47500009e+00 (|T^5| = 2.80029761e+00) ==> Suspected discontinuity encountered at r=1.48500009e+00 (|T^5| = 2.43726971e+00) ==> Suspected discontinuity encountered at r=1.49500009e+00 (|T^5| = 2.13709721e+00) ==> Suspected discontinuity encountered at r=1.50500009e+00 (|T^5| = 1.87010997e+00) ==> Suspected discontinuity encountered at r=1.51500009e+00 (|T^5| = 1.63747257e+00) ==> Suspected discontinuity encountered at r=1.52500009e+00 (|T^5| = 1.43673036e+00) ==> Suspected discontinuity encountered at r=1.53500009e+00 (|T^5| = 1.26095026e+00) ==> Suspected discontinuity encountered at r=1.54500009e+00 (|T^5| = 1.10919954e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--Sm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.33999808e+00 -1.09510636e+00 33 67 none Cutoff separation: 1.19023900e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 5.39370992e-04 ** NO ** 2nd-Deriv -3.17087730e-04 ** NO ** 3rd-Deriv 2.12910942e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.67000,11.90239] at 1024 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuSm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuSm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuSm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuSm.dat") ==> Suspected discontinuity encountered at r=1.68999904e+00 (|T^5| = 2.78033289e+00) ==> Suspected discontinuity encountered at r=1.69999904e+00 (|T^5| = 2.51201676e+00) ==> Suspected discontinuity encountered at r=1.70999904e+00 (|T^5| = 2.24372051e+00) ==> Suspected discontinuity encountered at r=1.71999904e+00 (|T^5| = 1.93956013e+00) ==> Suspected discontinuity encountered at r=1.72999904e+00 (|T^5| = 1.76444054e+00) ==> Suspected discontinuity encountered at r=1.73999904e+00 (|T^5| = 1.57683981e+00) ==> Suspected discontinuity encountered at r=1.74999904e+00 (|T^5| = 1.40722027e+00) ==> Suspected discontinuity encountered at r=1.75999904e+00 (|T^5| = 1.23627564e+00) ==> Suspected discontinuity encountered at r=1.76999904e+00 (|T^5| = 1.12517158e+00) ==> Suspected discontinuity encountered at r=1.18699990e+01 (|T^5| = 9.26350842e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--Sn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.74999834e+00 -2.09135873e+00 32 64 none Cutoff separation: 9.79988501e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.25103476e-03 ** NO ** 2nd-Deriv -8.93356911e-04 ** NO ** 3rd-Deriv 7.28306118e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.37500,9.79989] at 843 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuSn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuSn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuSn.dat") ==> Suspected discontinuity encountered at r=1.39499917e+00 (|T^5| = 1.75724260e+00) ==> Suspected discontinuity encountered at r=1.40499917e+00 (|T^5| = 1.53484568e+00) ==> Suspected discontinuity encountered at r=1.41499917e+00 (|T^5| = 1.34184817e+00) ==> Suspected discontinuity encountered at r=1.42499917e+00 (|T^5| = 1.17424588e+00) ==> Suspected discontinuity encountered at r=1.43499917e+00 (|T^5| = 1.02851830e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuSn.dat") ==> Suspected discontinuity encountered at r=1.39499917e+00 (|T^5| = 2.38382462e+01) ==> Suspected discontinuity encountered at r=1.40499917e+00 (|T^5| = 2.07543149e+01) ==> Suspected discontinuity encountered at r=1.41499917e+00 (|T^5| = 1.79120376e+01) ==> Suspected discontinuity encountered at r=1.42499917e+00 (|T^5| = 1.56537468e+01) ==> Suspected discontinuity encountered at r=1.43499917e+00 (|T^5| = 1.35553698e+01) ==> Suspected discontinuity encountered at r=1.44499917e+00 (|T^5| = 1.18258921e+01) ==> Suspected discontinuity encountered at r=1.45499917e+00 (|T^5| = 1.03221690e+01) ==> Suspected discontinuity encountered at r=1.46499917e+00 (|T^5| = 8.97987471e+00) ==> Suspected discontinuity encountered at r=1.47499917e+00 (|T^5| = 7.83921076e+00) ==> Suspected discontinuity encountered at r=1.48499917e+00 (|T^5| = 6.87350639e+00) ==> Suspected discontinuity encountered at r=1.49499917e+00 (|T^5| = 5.99111270e+00) ==> Suspected discontinuity encountered at r=1.50499917e+00 (|T^5| = 5.25535171e+00) ==> Suspected discontinuity encountered at r=1.51499917e+00 (|T^5| = 4.60360569e+00) ==> Suspected discontinuity encountered at r=1.52499917e+00 (|T^5| = 4.03187900e+00) ==> Suspected discontinuity encountered at r=1.53499917e+00 (|T^5| = 3.55060425e+00) ==> Suspected discontinuity encountered at r=1.54499917e+00 (|T^5| = 3.10296464e+00) ==> Suspected discontinuity encountered at r=1.55499917e+00 (|T^5| = 2.74603257e+00) ==> Suspected discontinuity encountered at r=1.56499917e+00 (|T^5| = 2.40429551e+00) ==> Suspected discontinuity encountered at r=1.57499917e+00 (|T^5| = 2.11724272e+00) ==> Suspected discontinuity encountered at r=1.58499917e+00 (|T^5| = 1.87590221e+00) ==> Suspected discontinuity encountered at r=1.59499917e+00 (|T^5| = 1.64268367e+00) ==> Suspected discontinuity encountered at r=1.60499917e+00 (|T^5| = 1.46053251e+00) ==> Suspected discontinuity encountered at r=1.61499917e+00 (|T^5| = 1.28161197e+00) ==> Suspected discontinuity encountered at r=1.62499917e+00 (|T^5| = 1.14027827e+00) ==> Suspected discontinuity encountered at r=1.63499917e+00 (|T^5| = 1.00390876e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--Sr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.31000028e+00 -5.55154904e-01 33 67 none Cutoff separation: 1.17954900e+01 -5.58551903e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -5.58551903e-13 yes 1st-Deriv 2.75907692e-04 ** NO ** 2nd-Deriv -1.63668073e-04 ** NO ** 3rd-Deriv 1.10928264e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.65500,11.79549] at 1015 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuSr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuSr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuSr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuSr.dat") ==> Suspected discontinuity encountered at r=1.67500014e+00 (|T^5| = 1.51987450e+00) ==> Suspected discontinuity encountered at r=1.68500014e+00 (|T^5| = 1.36642896e+00) ==> Suspected discontinuity encountered at r=1.69500014e+00 (|T^5| = 1.18649471e+00) ==> Suspected discontinuity encountered at r=1.70500014e+00 (|T^5| = 1.09593423e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--Ta ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.05999991e+00 -3.03530764e+00 34 68 none Cutoff separation: 1.09045900e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.63177027e-03 ** NO ** 2nd-Deriv -1.04707939e-03 ** NO ** 3rd-Deriv 7.67404259e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.53000,10.90459] at 938 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuTa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuTa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuTa.dat") ==> Suspected discontinuity encountered at r=1.54999996e+00 (|T^5| = 1.24881505e+00) ==> Suspected discontinuity encountered at r=1.55999996e+00 (|T^5| = 1.10550142e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuTa.dat") ==> Suspected discontinuity encountered at r=1.54999996e+00 (|T^5| = 1.52427423e+01) ==> Suspected discontinuity encountered at r=1.55999996e+00 (|T^5| = 1.34263295e+01) ==> Suspected discontinuity encountered at r=1.56999996e+00 (|T^5| = 1.18337423e+01) ==> Suspected discontinuity encountered at r=1.57999996e+00 (|T^5| = 1.04022485e+01) ==> Suspected discontinuity encountered at r=1.58999996e+00 (|T^5| = 9.20947115e+00) ==> Suspected discontinuity encountered at r=1.59999996e+00 (|T^5| = 8.07718244e+00) ==> Suspected discontinuity encountered at r=1.60999996e+00 (|T^5| = 7.18346216e+00) ==> Suspected discontinuity encountered at r=1.61999996e+00 (|T^5| = 6.29557055e+00) ==> Suspected discontinuity encountered at r=1.62999996e+00 (|T^5| = 5.62926095e+00) ==> Suspected discontinuity encountered at r=1.63999996e+00 (|T^5| = 4.92603412e+00) ==> Suspected discontinuity encountered at r=1.64999996e+00 (|T^5| = 4.40034583e+00) ==> Suspected discontinuity encountered at r=1.65999996e+00 (|T^5| = 3.87957721e+00) ==> Suspected discontinuity encountered at r=1.66999996e+00 (|T^5| = 3.46276017e+00) ==> Suspected discontinuity encountered at r=1.67999996e+00 (|T^5| = 3.04413670e+00) ==> Suspected discontinuity encountered at r=1.68999996e+00 (|T^5| = 2.73226696e+00) ==> Suspected discontinuity encountered at r=1.69999996e+00 (|T^5| = 2.40703978e+00) ==> Suspected discontinuity encountered at r=1.70999996e+00 (|T^5| = 2.18816976e+00) ==> Suspected discontinuity encountered at r=1.71999996e+00 (|T^5| = 1.86671669e+00) ==> Suspected discontinuity encountered at r=1.72999996e+00 (|T^5| = 1.72504112e+00) ==> Suspected discontinuity encountered at r=1.73999996e+00 (|T^5| = 1.51946587e+00) ==> Suspected discontinuity encountered at r=1.74999996e+00 (|T^5| = 1.35622819e+00) ==> Suspected discontinuity encountered at r=1.75999996e+00 (|T^5| = 1.21174099e+00) ==> Suspected discontinuity encountered at r=1.76999996e+00 (|T^5| = 1.07937944e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--Tb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.29999913e+00 -1.79493638e+00 33 66 none Cutoff separation: 1.17598400e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 8.94778363e-04 ** NO ** 2nd-Deriv -5.32393074e-04 ** NO ** 3rd-Deriv 3.61904601e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.65000,11.75984] at 1011 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuTb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuTb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuTb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuTb.dat") ==> Suspected discontinuity encountered at r=1.66999956e+00 (|T^5| = 5.03790990e+00) ==> Suspected discontinuity encountered at r=1.67999956e+00 (|T^5| = 4.49591290e+00) ==> Suspected discontinuity encountered at r=1.68999956e+00 (|T^5| = 3.96790934e+00) ==> Suspected discontinuity encountered at r=1.69999956e+00 (|T^5| = 3.53301036e+00) ==> Suspected discontinuity encountered at r=1.70999956e+00 (|T^5| = 3.21008220e+00) ==> Suspected discontinuity encountered at r=1.71999956e+00 (|T^5| = 2.73404542e+00) ==> Suspected discontinuity encountered at r=1.72999956e+00 (|T^5| = 2.50588637e+00) ==> Suspected discontinuity encountered at r=1.73999956e+00 (|T^5| = 2.25545907e+00) ==> Suspected discontinuity encountered at r=1.74999956e+00 (|T^5| = 1.95624324e+00) ==> Suspected discontinuity encountered at r=1.75999956e+00 (|T^5| = 1.79018698e+00) ==> Suspected discontinuity encountered at r=1.76999956e+00 (|T^5| = 1.57144600e+00) ==> Suspected discontinuity encountered at r=1.77999956e+00 (|T^5| = 1.42555798e+00) ==> Suspected discontinuity encountered at r=1.78999956e+00 (|T^5| = 1.25540443e+00) ==> Suspected discontinuity encountered at r=1.79999956e+00 (|T^5| = 1.13333389e+00) ==> Suspected discontinuity encountered at r=1.80999956e+00 (|T^5| = 1.01601414e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--Tc ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.82999622e+00 -2.78963306e+00 34 68 none Cutoff separation: 1.00849900e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.62153743e-03 ** NO ** 2nd-Deriv -1.12524496e-03 ** NO ** 3rd-Deriv 8.91336094e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.41500,10.08499] at 867 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuTc.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuTc.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuTc.dat") ==> Suspected discontinuity encountered at r=1.43499811e+00 (|T^5| = 1.93571759e+00) ==> Suspected discontinuity encountered at r=1.44499811e+00 (|T^5| = 1.69712863e+00) ==> Suspected discontinuity encountered at r=1.45499811e+00 (|T^5| = 1.48917964e+00) ==> Suspected discontinuity encountered at r=1.46499811e+00 (|T^5| = 1.30796676e+00) ==> Suspected discontinuity encountered at r=1.47499811e+00 (|T^5| = 1.14974137e+00) ==> Suspected discontinuity encountered at r=1.48499811e+00 (|T^5| = 1.01161186e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuTc.dat") ==> Suspected discontinuity encountered at r=1.43499811e+00 (|T^5| = 2.55075128e+01) ==> Suspected discontinuity encountered at r=1.44499811e+00 (|T^5| = 2.22569833e+01) ==> Suspected discontinuity encountered at r=1.45499811e+00 (|T^5| = 1.94013046e+01) ==> Suspected discontinuity encountered at r=1.46499811e+00 (|T^5| = 1.69210155e+01) ==> Suspected discontinuity encountered at r=1.47499811e+00 (|T^5| = 1.47514778e+01) ==> Suspected discontinuity encountered at r=1.48499811e+00 (|T^5| = 1.29381367e+01) ==> Suspected discontinuity encountered at r=1.49499811e+00 (|T^5| = 1.12757350e+01) ==> Suspected discontinuity encountered at r=1.50499811e+00 (|T^5| = 9.87654866e+00) ==> Suspected discontinuity encountered at r=1.51499811e+00 (|T^5| = 8.67739214e+00) ==> Suspected discontinuity encountered at r=1.52499811e+00 (|T^5| = 7.59260016e+00) ==> Suspected discontinuity encountered at r=1.53499811e+00 (|T^5| = 6.66480528e+00) ==> Suspected discontinuity encountered at r=1.54499811e+00 (|T^5| = 5.86452646e+00) ==> Suspected discontinuity encountered at r=1.55499811e+00 (|T^5| = 5.14385525e+00) ==> Suspected discontinuity encountered at r=1.56499811e+00 (|T^5| = 4.53757171e+00) ==> Suspected discontinuity encountered at r=1.57499811e+00 (|T^5| = 3.98705837e+00) ==> Suspected discontinuity encountered at r=1.58499811e+00 (|T^5| = 3.52187261e+00) ==> Suspected discontinuity encountered at r=1.59499811e+00 (|T^5| = 3.10357874e+00) ==> Suspected discontinuity encountered at r=1.60499811e+00 (|T^5| = 2.73563464e+00) ==> Suspected discontinuity encountered at r=1.61499811e+00 (|T^5| = 2.42200010e+00) ==> Suspected discontinuity encountered at r=1.62499811e+00 (|T^5| = 2.14312827e+00) ==> Suspected discontinuity encountered at r=1.63499811e+00 (|T^5| = 1.88706342e+00) ==> Suspected discontinuity encountered at r=1.64499811e+00 (|T^5| = 1.67990159e+00) ==> Suspected discontinuity encountered at r=1.65499811e+00 (|T^5| = 1.48504704e+00) ==> Suspected discontinuity encountered at r=1.66499811e+00 (|T^5| = 1.31752942e+00) ==> Suspected discontinuity encountered at r=1.67499811e+00 (|T^5| = 1.16672644e+00) ==> Suspected discontinuity encountered at r=1.68499811e+00 (|T^5| = 1.04052530e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--Te ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.73999721e+00 -2.46074157e+00 32 64 none Cutoff separation: 9.76425000e+00 -6.86845719e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -6.86845719e-12 yes 1st-Deriv 1.47736515e-03 ** NO ** 2nd-Deriv -1.05868098e-03 ** NO ** 3rd-Deriv 8.66803116e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.37000,9.76425] at 840 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuTe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuTe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuTe.dat") ==> Suspected discontinuity encountered at r=1.38999860e+00 (|T^5| = 2.11846115e+00) ==> Suspected discontinuity encountered at r=1.39999860e+00 (|T^5| = 1.84943140e+00) ==> Suspected discontinuity encountered at r=1.40999860e+00 (|T^5| = 1.61615935e+00) ==> Suspected discontinuity encountered at r=1.41999860e+00 (|T^5| = 1.41356971e+00) ==> Suspected discontinuity encountered at r=1.42999860e+00 (|T^5| = 1.23760583e+00) ==> Suspected discontinuity encountered at r=1.43999860e+00 (|T^5| = 1.08450755e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuTe.dat") ==> Suspected discontinuity encountered at r=1.38999860e+00 (|T^5| = 2.88970977e+01) ==> Suspected discontinuity encountered at r=1.39999860e+00 (|T^5| = 2.50116363e+01) ==> Suspected discontinuity encountered at r=1.40999860e+00 (|T^5| = 2.17358354e+01) ==> Suspected discontinuity encountered at r=1.41999860e+00 (|T^5| = 1.88437599e+01) ==> Suspected discontinuity encountered at r=1.42999860e+00 (|T^5| = 1.64063207e+01) ==> Suspected discontinuity encountered at r=1.43999860e+00 (|T^5| = 1.42811226e+01) ==> Suspected discontinuity encountered at r=1.44999860e+00 (|T^5| = 1.24065526e+01) ==> Suspected discontinuity encountered at r=1.45999860e+00 (|T^5| = 1.08642146e+01) ==> Suspected discontinuity encountered at r=1.46999860e+00 (|T^5| = 9.43974759e+00) ==> Suspected discontinuity encountered at r=1.47999860e+00 (|T^5| = 8.28028849e+00) ==> Suspected discontinuity encountered at r=1.48999860e+00 (|T^5| = 7.20256031e+00) ==> Suspected discontinuity encountered at r=1.49999860e+00 (|T^5| = 6.34637019e+00) ==> Suspected discontinuity encountered at r=1.50999860e+00 (|T^5| = 5.51569438e+00) ==> Suspected discontinuity encountered at r=1.51999860e+00 (|T^5| = 4.86796251e+00) ==> Suspected discontinuity encountered at r=1.52999860e+00 (|T^5| = 4.24968625e+00) ==> Suspected discontinuity encountered at r=1.53999860e+00 (|T^5| = 3.74962677e+00) ==> Suspected discontinuity encountered at r=1.54999860e+00 (|T^5| = 3.27721993e+00) ==> Suspected discontinuity encountered at r=1.55999860e+00 (|T^5| = 2.89622608e+00) ==> Suspected discontinuity encountered at r=1.56999860e+00 (|T^5| = 2.54230202e+00) ==> Suspected discontinuity encountered at r=1.57999860e+00 (|T^5| = 2.24698616e+00) ==> Suspected discontinuity encountered at r=1.58999860e+00 (|T^5| = 1.97031627e+00) ==> Suspected discontinuity encountered at r=1.59999860e+00 (|T^5| = 1.74927665e+00) ==> Suspected discontinuity encountered at r=1.60999860e+00 (|T^5| = 1.54026097e+00) ==> Suspected discontinuity encountered at r=1.61999860e+00 (|T^5| = 1.35851284e+00) ==> Suspected discontinuity encountered at r=1.62999860e+00 (|T^5| = 1.20764278e+00) ==> Suspected discontinuity encountered at r=1.63999860e+00 (|T^5| = 1.06306052e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--Th ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.41999594e+00 -2.30717839e+00 33 66 none Cutoff separation: 1.21874900e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.10975723e-03 ** NO ** 2nd-Deriv -6.37155717e-04 ** NO ** 3rd-Deriv 4.17793214e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.71000,12.18749] at 1048 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuTh.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuTh.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuTh.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuTh.dat") ==> Suspected discontinuity encountered at r=1.72999797e+00 (|T^5| = 5.04486449e+00) ==> Suspected discontinuity encountered at r=1.73999797e+00 (|T^5| = 4.34756503e+00) ==> Suspected discontinuity encountered at r=1.74999797e+00 (|T^5| = 3.95041985e+00) ==> Suspected discontinuity encountered at r=1.75999797e+00 (|T^5| = 3.46143263e+00) ==> Suspected discontinuity encountered at r=1.76999797e+00 (|T^5| = 3.17016112e+00) ==> Suspected discontinuity encountered at r=1.77999797e+00 (|T^5| = 2.74094781e+00) ==> Suspected discontinuity encountered at r=1.78999797e+00 (|T^5| = 2.53074596e+00) ==> Suspected discontinuity encountered at r=1.79999797e+00 (|T^5| = 2.21775475e+00) ==> Suspected discontinuity encountered at r=1.80999797e+00 (|T^5| = 2.00825246e+00) ==> Suspected discontinuity encountered at r=1.81999797e+00 (|T^5| = 1.78203397e+00) ==> Suspected discontinuity encountered at r=1.82999797e+00 (|T^5| = 1.60625126e+00) ==> Suspected discontinuity encountered at r=1.83999797e+00 (|T^5| = 1.45170019e+00) ==> Suspected discontinuity encountered at r=1.84999797e+00 (|T^5| = 1.27802113e+00) ==> Suspected discontinuity encountered at r=1.85999797e+00 (|T^5| = 1.17245601e+00) ==> Suspected discontinuity encountered at r=1.86999797e+00 (|T^5| = 1.03546512e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--Ti ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.95999977e+00 -1.64807618e+00 34 68 none Cutoff separation: 1.05482400e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 9.15926540e-04 ** NO ** 2nd-Deriv -6.07574174e-04 ** NO ** 3rd-Deriv 4.60402915e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.48000,10.54824] at 907 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuTi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuTi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuTi.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuTi.dat") ==> Suspected discontinuity encountered at r=1.49999988e+00 (|T^5| = 1.06829638e+01) ==> Suspected discontinuity encountered at r=1.50999988e+00 (|T^5| = 9.38735663e+00) ==> Suspected discontinuity encountered at r=1.51999988e+00 (|T^5| = 8.19936017e+00) ==> Suspected discontinuity encountered at r=1.52999988e+00 (|T^5| = 7.22847476e+00) ==> Suspected discontinuity encountered at r=1.53999988e+00 (|T^5| = 6.30636978e+00) ==> Suspected discontinuity encountered at r=1.54999988e+00 (|T^5| = 5.58692213e+00) ==> Suspected discontinuity encountered at r=1.55999988e+00 (|T^5| = 4.87976095e+00) ==> Suspected discontinuity encountered at r=1.56999988e+00 (|T^5| = 4.31056348e+00) ==> Suspected discontinuity encountered at r=1.57999988e+00 (|T^5| = 3.79818399e+00) ==> Suspected discontinuity encountered at r=1.58999988e+00 (|T^5| = 3.34810420e+00) ==> Suspected discontinuity encountered at r=1.59999988e+00 (|T^5| = 2.94439820e+00) ==> Suspected discontinuity encountered at r=1.60999988e+00 (|T^5| = 2.62083411e+00) ==> Suspected discontinuity encountered at r=1.61999988e+00 (|T^5| = 2.29315756e+00) ==> Suspected discontinuity encountered at r=1.62999988e+00 (|T^5| = 2.04900680e+00) ==> Suspected discontinuity encountered at r=1.63999988e+00 (|T^5| = 1.79515893e+00) ==> Suspected discontinuity encountered at r=1.64999988e+00 (|T^5| = 1.60441452e+00) ==> Suspected discontinuity encountered at r=1.65999988e+00 (|T^5| = 1.41479074e+00) ==> Suspected discontinuity encountered at r=1.66999988e+00 (|T^5| = 1.25710900e+00) ==> Suspected discontinuity encountered at r=1.67999988e+00 (|T^5| = 1.11760543e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--Tl ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.80999956e+00 -1.15241059e+00 34 68 none Cutoff separation: 1.00136900e+01 -1.64023027e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.64023027e-12 yes 1st-Deriv 6.74650903e-04 ** NO ** 2nd-Deriv -4.71412518e-04 ** NO ** 3rd-Deriv 3.76358044e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.40500,10.01369] at 861 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuTl.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuTl.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuTl.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuTl.dat") ==> Suspected discontinuity encountered at r=1.42499978e+00 (|T^5| = 1.11594553e+01) ==> Suspected discontinuity encountered at r=1.43499978e+00 (|T^5| = 9.68312467e+00) ==> Suspected discontinuity encountered at r=1.44499978e+00 (|T^5| = 8.45428126e+00) ==> Suspected discontinuity encountered at r=1.45499978e+00 (|T^5| = 7.34668576e+00) ==> Suspected discontinuity encountered at r=1.46499978e+00 (|T^5| = 6.43055054e+00) ==> Suspected discontinuity encountered at r=1.47499978e+00 (|T^5| = 5.59110744e+00) ==> Suspected discontinuity encountered at r=1.48499978e+00 (|T^5| = 4.90692325e+00) ==> Suspected discontinuity encountered at r=1.49499978e+00 (|T^5| = 4.28182952e+00) ==> Suspected discontinuity encountered at r=1.50499978e+00 (|T^5| = 3.74714033e+00) ==> Suspected discontinuity encountered at r=1.51499978e+00 (|T^5| = 3.28795324e+00) ==> Suspected discontinuity encountered at r=1.52499978e+00 (|T^5| = 2.88490412e+00) ==> Suspected discontinuity encountered at r=1.53499978e+00 (|T^5| = 2.52624426e+00) ==> Suspected discontinuity encountered at r=1.54499978e+00 (|T^5| = 2.22334072e+00) ==> Suspected discontinuity encountered at r=1.55499978e+00 (|T^5| = 1.95662699e+00) ==> Suspected discontinuity encountered at r=1.56499978e+00 (|T^5| = 1.71544723e+00) ==> Suspected discontinuity encountered at r=1.57499978e+00 (|T^5| = 1.51895047e+00) ==> Suspected discontinuity encountered at r=1.58499978e+00 (|T^5| = 1.32888839e+00) ==> Suspected discontinuity encountered at r=1.59499978e+00 (|T^5| = 1.18250837e+00) ==> Suspected discontinuity encountered at r=1.60499978e+00 (|T^5| = 1.03803135e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--Tm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.26000021e+00 -1.09510637e+00 33 67 none Cutoff separation: 1.16173400e+01 -1.68191611e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.68191611e-12 yes 1st-Deriv 5.52597000e-04 ** NO ** 2nd-Deriv -3.32826557e-04 ** NO ** 3rd-Deriv 2.29036930e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.63000,11.61734] at 999 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuTm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuTm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuTm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuTm.dat") ==> Suspected discontinuity encountered at r=1.65000010e+00 (|T^5| = 3.38912694e+00) ==> Suspected discontinuity encountered at r=1.66000010e+00 (|T^5| = 2.99139186e+00) ==> Suspected discontinuity encountered at r=1.67000010e+00 (|T^5| = 2.66891601e+00) ==> Suspected discontinuity encountered at r=1.68000010e+00 (|T^5| = 2.35872664e+00) ==> Suspected discontinuity encountered at r=1.69000010e+00 (|T^5| = 2.09435255e+00) ==> Suspected discontinuity encountered at r=1.70000010e+00 (|T^5| = 1.86548750e+00) ==> Suspected discontinuity encountered at r=1.71000010e+00 (|T^5| = 1.68797663e+00) ==> Suspected discontinuity encountered at r=1.72000010e+00 (|T^5| = 1.43699682e+00) ==> Suspected discontinuity encountered at r=1.73000010e+00 (|T^5| = 1.33678743e+00) ==> Suspected discontinuity encountered at r=1.74000010e+00 (|T^5| = 1.16208178e+00) ==> Suspected discontinuity encountered at r=1.75000010e+00 (|T^5| = 1.05784500e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--Ts ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.00999984e+00 -1.69395564e+00 34 68 none Cutoff separation: 1.07264400e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 9.25773706e-04 ** NO ** 2nd-Deriv -6.03914940e-04 ** NO ** 3rd-Deriv 4.49972547e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.50500,10.72644] at 923 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuTs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuTs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuTs.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuTs.dat") ==> Suspected discontinuity encountered at r=1.52499992e+00 (|T^5| = 9.68931417e+00) ==> Suspected discontinuity encountered at r=1.53499992e+00 (|T^5| = 8.46329025e+00) ==> Suspected discontinuity encountered at r=1.54499992e+00 (|T^5| = 7.47928571e+00) ==> Suspected discontinuity encountered at r=1.55499992e+00 (|T^5| = 6.54882398e+00) ==> Suspected discontinuity encountered at r=1.56499992e+00 (|T^5| = 5.77117983e+00) ==> Suspected discontinuity encountered at r=1.57499992e+00 (|T^5| = 5.08091023e+00) ==> Suspected discontinuity encountered at r=1.58499992e+00 (|T^5| = 4.47744388e+00) ==> Suspected discontinuity encountered at r=1.59499992e+00 (|T^5| = 3.95349031e+00) ==> Suspected discontinuity encountered at r=1.60499992e+00 (|T^5| = 3.48548274e+00) ==> Suspected discontinuity encountered at r=1.61499992e+00 (|T^5| = 3.08351493e+00) ==> Suspected discontinuity encountered at r=1.62499992e+00 (|T^5| = 2.72425948e+00) ==> Suspected discontinuity encountered at r=1.63499992e+00 (|T^5| = 2.40230405e+00) ==> Suspected discontinuity encountered at r=1.64499992e+00 (|T^5| = 2.14932239e+00) ==> Suspected discontinuity encountered at r=1.65499992e+00 (|T^5| = 1.87440110e+00) ==> Suspected discontinuity encountered at r=1.66499992e+00 (|T^5| = 1.69236269e+00) ==> Suspected discontinuity encountered at r=1.67499992e+00 (|T^5| = 1.47412985e+00) ==> Suspected discontinuity encountered at r=1.68499992e+00 (|T^5| = 1.33340445e+00) ==> Suspected discontinuity encountered at r=1.69499992e+00 (|T^5| = 1.16041020e+00) ==> Suspected discontinuity encountered at r=1.70499992e+00 (|T^5| = 1.06470572e+00) ==> Suspected discontinuity encountered at r=1.06949999e+01 (|T^5| = 1.07226320e+01) ----------------------------------------------------------------------------------------------------- DIMER Au--U ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.31999580e+00 -1.30289722e+00 33 66 none Cutoff separation: 1.18311400e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 6.45568695e-04 ** NO ** 2nd-Deriv -3.81802424e-04 ** NO ** 3rd-Deriv 2.57918263e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.66000,11.83114] at 1018 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuU.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuU.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuU.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuU.dat") ==> Suspected discontinuity encountered at r=1.67999790e+00 (|T^5| = 3.49635830e+00) ==> Suspected discontinuity encountered at r=1.68999790e+00 (|T^5| = 3.11118529e+00) ==> Suspected discontinuity encountered at r=1.69999790e+00 (|T^5| = 2.75498260e+00) ==> Suspected discontinuity encountered at r=1.70999790e+00 (|T^5| = 2.49483479e+00) ==> Suspected discontinuity encountered at r=1.71999790e+00 (|T^5| = 2.14114328e+00) ==> Suspected discontinuity encountered at r=1.72999790e+00 (|T^5| = 1.96432310e+00) ==> Suspected discontinuity encountered at r=1.73999790e+00 (|T^5| = 1.73950651e+00) ==> Suspected discontinuity encountered at r=1.74999790e+00 (|T^5| = 1.54661172e+00) ==> Suspected discontinuity encountered at r=1.75999790e+00 (|T^5| = 1.38728304e+00) ==> Suspected discontinuity encountered at r=1.76999790e+00 (|T^5| = 1.23324522e+00) ==> Suspected discontinuity encountered at r=1.77999790e+00 (|T^5| = 1.10041667e+00) ==> Suspected discontinuity encountered at r=1.17999979e+01 (|T^5| = 5.32066689e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--V ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.88999742e+00 -2.51680446e+00 34 68 none Cutoff separation: 1.02987900e+01 -3.83308012e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -3.83308012e-12 yes 1st-Deriv 1.43259736e-03 ** NO ** 2nd-Deriv -9.73316515e-04 ** NO ** 3rd-Deriv 7.55548118e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.44500,10.29879] at 886 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuV.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuV.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuV.dat") ==> Suspected discontinuity encountered at r=1.46499871e+00 (|T^5| = 1.51801669e+00) ==> Suspected discontinuity encountered at r=1.47499871e+00 (|T^5| = 1.33446429e+00) ==> Suspected discontinuity encountered at r=1.48499871e+00 (|T^5| = 1.17404185e+00) ==> Suspected discontinuity encountered at r=1.49499871e+00 (|T^5| = 1.03389417e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuV.dat") ==> Suspected discontinuity encountered at r=1.46499871e+00 (|T^5| = 1.96481350e+01) ==> Suspected discontinuity encountered at r=1.47499871e+00 (|T^5| = 1.71082685e+01) ==> Suspected discontinuity encountered at r=1.48499871e+00 (|T^5| = 1.50046364e+01) ==> Suspected discontinuity encountered at r=1.49499871e+00 (|T^5| = 1.31146991e+01) ==> Suspected discontinuity encountered at r=1.50499871e+00 (|T^5| = 1.14484348e+01) ==> Suspected discontinuity encountered at r=1.51499871e+00 (|T^5| = 1.00682564e+01) ==> Suspected discontinuity encountered at r=1.52499871e+00 (|T^5| = 8.81789318e+00) ==> Suspected discontinuity encountered at r=1.53499871e+00 (|T^5| = 7.72794097e+00) ==> Suspected discontinuity encountered at r=1.54499871e+00 (|T^5| = 6.81223827e+00) ==> Suspected discontinuity encountered at r=1.55499871e+00 (|T^5| = 5.97354111e+00) ==> Suspected discontinuity encountered at r=1.56499871e+00 (|T^5| = 5.24920154e+00) ==> Suspected discontinuity encountered at r=1.57499871e+00 (|T^5| = 4.65438567e+00) ==> Suspected discontinuity encountered at r=1.58499871e+00 (|T^5| = 4.06396213e+00) ==> Suspected discontinuity encountered at r=1.59499871e+00 (|T^5| = 3.61192789e+00) ==> Suspected discontinuity encountered at r=1.60499871e+00 (|T^5| = 3.17736347e+00) ==> Suspected discontinuity encountered at r=1.61499871e+00 (|T^5| = 2.80603550e+00) ==> Suspected discontinuity encountered at r=1.62499871e+00 (|T^5| = 2.48659773e+00) ==> Suspected discontinuity encountered at r=1.63499871e+00 (|T^5| = 2.19689429e+00) ==> Suspected discontinuity encountered at r=1.64499871e+00 (|T^5| = 1.94655981e+00) ==> Suspected discontinuity encountered at r=1.65499871e+00 (|T^5| = 1.72024085e+00) ==> Suspected discontinuity encountered at r=1.66499871e+00 (|T^5| = 1.53087034e+00) ==> Suspected discontinuity encountered at r=1.67499871e+00 (|T^5| = 1.35764663e+00) ==> Suspected discontinuity encountered at r=1.68499871e+00 (|T^5| = 1.20528124e+00) ==> Suspected discontinuity encountered at r=1.69499871e+00 (|T^5| = 1.05871599e+00) ==> Suspected discontinuity encountered at r=1.02649987e+01 (|T^5| = 1.76596666e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--W ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.97999643e+00 -3.97440164e+00 34 68 none Cutoff separation: 1.06194900e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.19398607e-03 ** NO ** 2nd-Deriv -1.44561504e-03 ** NO ** 3rd-Deriv 1.08801047e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.49000,10.61949] at 913 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuW.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuW.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuW.dat") ==> Suspected discontinuity encountered at r=1.50999822e+00 (|T^5| = 1.95263722e+00) ==> Suspected discontinuity encountered at r=1.51999822e+00 (|T^5| = 1.72304559e+00) ==> Suspected discontinuity encountered at r=1.52999822e+00 (|T^5| = 1.52169863e+00) ==> Suspected discontinuity encountered at r=1.53999822e+00 (|T^5| = 1.34500200e+00) ==> Suspected discontinuity encountered at r=1.54999822e+00 (|T^5| = 1.18969062e+00) ==> Suspected discontinuity encountered at r=1.55999822e+00 (|T^5| = 1.05321033e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuW.dat") ==> Suspected discontinuity encountered at r=1.50999822e+00 (|T^5| = 2.44572510e+01) ==> Suspected discontinuity encountered at r=1.51999822e+00 (|T^5| = 2.15252168e+01) ==> Suspected discontinuity encountered at r=1.52999822e+00 (|T^5| = 1.87874808e+01) ==> Suspected discontinuity encountered at r=1.53999822e+00 (|T^5| = 1.66207326e+01) ==> Suspected discontinuity encountered at r=1.54999822e+00 (|T^5| = 1.44935730e+01) ==> Suspected discontinuity encountered at r=1.55999822e+00 (|T^5| = 1.28177191e+01) ==> Suspected discontinuity encountered at r=1.56999822e+00 (|T^5| = 1.12690875e+01) ==> Suspected discontinuity encountered at r=1.57999822e+00 (|T^5| = 9.90693176e+00) ==> Suspected discontinuity encountered at r=1.58999822e+00 (|T^5| = 8.76450764e+00) ==> Suspected discontinuity encountered at r=1.59999822e+00 (|T^5| = 7.71059605e+00) ==> Suspected discontinuity encountered at r=1.60999822e+00 (|T^5| = 6.83160010e+00) ==> Suspected discontinuity encountered at r=1.61999822e+00 (|T^5| = 6.01363404e+00) ==> Suspected discontinuity encountered at r=1.62999822e+00 (|T^5| = 5.34438466e+00) ==> Suspected discontinuity encountered at r=1.63999822e+00 (|T^5| = 4.70119083e+00) ==> Suspected discontinuity encountered at r=1.64999822e+00 (|T^5| = 4.20043630e+00) ==> Suspected discontinuity encountered at r=1.65999822e+00 (|T^5| = 3.68072933e+00) ==> Suspected discontinuity encountered at r=1.66999822e+00 (|T^5| = 3.30620022e+00) ==> Suspected discontinuity encountered at r=1.67999822e+00 (|T^5| = 2.90185931e+00) ==> Suspected discontinuity encountered at r=1.68999822e+00 (|T^5| = 2.59939945e+00) ==> Suspected discontinuity encountered at r=1.69999822e+00 (|T^5| = 2.29311522e+00) ==> Suspected discontinuity encountered at r=1.70999822e+00 (|T^5| = 2.09023204e+00) ==> Suspected discontinuity encountered at r=1.71999822e+00 (|T^5| = 1.76996070e+00) ==> Suspected discontinuity encountered at r=1.72999822e+00 (|T^5| = 1.64865594e+00) ==> Suspected discontinuity encountered at r=1.73999822e+00 (|T^5| = 1.44892495e+00) ==> Suspected discontinuity encountered at r=1.74999822e+00 (|T^5| = 1.28379500e+00) ==> Suspected discontinuity encountered at r=1.75999822e+00 (|T^5| = 1.16377587e+00) ==> Suspected discontinuity encountered at r=1.76999822e+00 (|T^5| = 1.02181684e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--Xe ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.75999948e+00 -2.34464175e-01 32 64 none Cutoff separation: 9.83552500e+00 -4.65615258e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -4.65615258e-13 yes 1st-Deriv 1.39746528e-04 ** NO ** 2nd-Deriv -9.94167655e-05 ** NO ** 3rd-Deriv 8.08083681e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.38000,9.83552] at 846 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuXe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuXe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuXe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuXe.dat") ==> Suspected discontinuity encountered at r=1.39999974e+00 (|T^5| = 2.60323244e+00) ==> Suspected discontinuity encountered at r=1.40999974e+00 (|T^5| = 2.25754369e+00) ==> Suspected discontinuity encountered at r=1.41999974e+00 (|T^5| = 1.95969051e+00) ==> Suspected discontinuity encountered at r=1.42999974e+00 (|T^5| = 1.70755944e+00) ==> Suspected discontinuity encountered at r=1.43999974e+00 (|T^5| = 1.48182971e+00) ==> Suspected discontinuity encountered at r=1.44999974e+00 (|T^5| = 1.29343266e+00) ==> Suspected discontinuity encountered at r=1.45999974e+00 (|T^5| = 1.12715335e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--Y ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.26000020e+00 -2.52012147e+00 33 66 none Cutoff separation: 1.16173400e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.27166724e-03 ** NO ** 2nd-Deriv -7.65955827e-04 ** NO ** 3rd-Deriv 5.26874794e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.63000,11.61734] at 999 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuY.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuY.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuY.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuY.dat") ==> Suspected discontinuity encountered at r=1.65000010e+00 (|T^5| = 7.80963720e+00) ==> Suspected discontinuity encountered at r=1.66000010e+00 (|T^5| = 6.89166317e+00) ==> Suspected discontinuity encountered at r=1.67000010e+00 (|T^5| = 6.11452093e+00) ==> Suspected discontinuity encountered at r=1.68000010e+00 (|T^5| = 5.45558506e+00) ==> Suspected discontinuity encountered at r=1.69000010e+00 (|T^5| = 4.80312572e+00) ==> Suspected discontinuity encountered at r=1.70000010e+00 (|T^5| = 4.30434847e+00) ==> Suspected discontinuity encountered at r=1.71000010e+00 (|T^5| = 3.87202898e+00) ==> Suspected discontinuity encountered at r=1.72000010e+00 (|T^5| = 3.32359009e+00) ==> Suspected discontinuity encountered at r=1.73000010e+00 (|T^5| = 3.04923371e+00) ==> Suspected discontinuity encountered at r=1.74000010e+00 (|T^5| = 2.71346033e+00) ==> Suspected discontinuity encountered at r=1.75000010e+00 (|T^5| = 2.39320864e+00) ==> Suspected discontinuity encountered at r=1.76000010e+00 (|T^5| = 2.16532592e+00) ==> Suspected discontinuity encountered at r=1.77000010e+00 (|T^5| = 1.90106858e+00) ==> Suspected discontinuity encountered at r=1.78000010e+00 (|T^5| = 1.73020041e+00) ==> Suspected discontinuity encountered at r=1.79000010e+00 (|T^5| = 1.52384876e+00) ==> Suspected discontinuity encountered at r=1.80000010e+00 (|T^5| = 1.37929671e+00) ==> Suspected discontinuity encountered at r=1.81000010e+00 (|T^5| = 1.22340741e+00) ==> Suspected discontinuity encountered at r=1.82000010e+00 (|T^5| = 1.10062076e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--Yb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.22999679e+00 -5.47802142e-01 34 68 none Cutoff separation: 1.15103900e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.78996767e-04 ** NO ** 2nd-Deriv -1.69606613e-04 ** NO ** 3rd-Deriv 1.17755828e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.61500,11.51039] at 990 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuYb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuYb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuYb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuYb.dat") ==> Suspected discontinuity encountered at r=1.63499839e+00 (|T^5| = 1.81403041e+00) ==> Suspected discontinuity encountered at r=1.64499839e+00 (|T^5| = 1.61100300e+00) ==> Suspected discontinuity encountered at r=1.65499839e+00 (|T^5| = 1.42425423e+00) ==> Suspected discontinuity encountered at r=1.66499839e+00 (|T^5| = 1.26726754e+00) ==> Suspected discontinuity encountered at r=1.67499839e+00 (|T^5| = 1.12041626e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--Zn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.57999586e+00 -6.63931304e-01 32 64 none Cutoff separation: 9.19407500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 4.23325246e-04 ** NO ** 2nd-Deriv -3.22173160e-04 ** NO ** 3rd-Deriv 2.80077296e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.29000,9.19408] at 791 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuZn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuZn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuZn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuZn.dat") ==> Suspected discontinuity encountered at r=1.30999793e+00 (|T^5| = 1.23287353e+01) ==> Suspected discontinuity encountered at r=1.31999793e+00 (|T^5| = 1.06034464e+01) ==> Suspected discontinuity encountered at r=1.32999793e+00 (|T^5| = 9.12266096e+00) ==> Suspected discontinuity encountered at r=1.33999793e+00 (|T^5| = 7.85330597e+00) ==> Suspected discontinuity encountered at r=1.34999793e+00 (|T^5| = 6.77422817e+00) ==> Suspected discontinuity encountered at r=1.35999793e+00 (|T^5| = 5.84458986e+00) ==> Suspected discontinuity encountered at r=1.36999793e+00 (|T^5| = 5.05219015e+00) ==> Suspected discontinuity encountered at r=1.37999793e+00 (|T^5| = 4.36858304e+00) ==> Suspected discontinuity encountered at r=1.38999793e+00 (|T^5| = 3.78421253e+00) ==> Suspected discontinuity encountered at r=1.39999793e+00 (|T^5| = 3.28065757e+00) ==> Suspected discontinuity encountered at r=1.40999793e+00 (|T^5| = 2.84258843e+00) ==> Suspected discontinuity encountered at r=1.41999793e+00 (|T^5| = 2.47409153e+00) ==> Suspected discontinuity encountered at r=1.42999793e+00 (|T^5| = 2.14692962e+00) ==> Suspected discontinuity encountered at r=1.43999793e+00 (|T^5| = 1.87168279e+00) ==> Suspected discontinuity encountered at r=1.44999793e+00 (|T^5| = 1.62607601e+00) ==> Suspected discontinuity encountered at r=1.45999793e+00 (|T^5| = 1.42271698e+00) ==> Suspected discontinuity encountered at r=1.46999793e+00 (|T^5| = 1.23730511e+00) ==> Suspected discontinuity encountered at r=1.47999793e+00 (|T^5| = 1.08395353e+00) ----------------------------------------------------------------------------------------------------- DIMER Au--Zr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.10999998e+00 -2.65020566e+00 33 66 none Cutoff separation: 1.10827900e+01 -4.81603082e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -4.81603082e-12 yes 1st-Deriv 1.40181765e-03 ** NO ** 2nd-Deriv -8.85031177e-04 ** NO ** 3rd-Deriv 6.38415895e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.55500,11.08279] at 953 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-AuZr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-AuZr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-AuZr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-AuZr.dat") ==> Suspected discontinuity encountered at r=1.57499999e+00 (|T^5| = 1.17229051e+01) ==> Suspected discontinuity encountered at r=1.58499999e+00 (|T^5| = 1.04258037e+01) ==> Suspected discontinuity encountered at r=1.59499999e+00 (|T^5| = 9.10832058e+00) ==> Suspected discontinuity encountered at r=1.60499999e+00 (|T^5| = 8.09320203e+00) ==> Suspected discontinuity encountered at r=1.61499999e+00 (|T^5| = 7.14104701e+00) ==> Suspected discontinuity encountered at r=1.62499999e+00 (|T^5| = 6.30445696e+00) ==> Suspected discontinuity encountered at r=1.63499999e+00 (|T^5| = 5.57877355e+00) ==> Suspected discontinuity encountered at r=1.64499999e+00 (|T^5| = 4.95329472e+00) ==> Suspected discontinuity encountered at r=1.65499999e+00 (|T^5| = 4.37487315e+00) ==> Suspected discontinuity encountered at r=1.66499999e+00 (|T^5| = 3.87993110e+00) ==> Suspected discontinuity encountered at r=1.67499999e+00 (|T^5| = 3.45508575e+00) ==> Suspected discontinuity encountered at r=1.68499999e+00 (|T^5| = 3.05504696e+00) ==> Suspected discontinuity encountered at r=1.69499999e+00 (|T^5| = 2.70512916e+00) ==> Suspected discontinuity encountered at r=1.70499999e+00 (|T^5| = 2.46688801e+00) ==> Suspected discontinuity encountered at r=1.71499999e+00 (|T^5| = 2.11193350e+00) ==> Suspected discontinuity encountered at r=1.72499999e+00 (|T^5| = 1.92399478e+00) ==> Suspected discontinuity encountered at r=1.73499999e+00 (|T^5| = 1.70238082e+00) ==> Suspected discontinuity encountered at r=1.74499999e+00 (|T^5| = 1.53437909e+00) ==> Suspected discontinuity encountered at r=1.75499999e+00 (|T^5| = 1.35484168e+00) ==> Suspected discontinuity encountered at r=1.76499999e+00 (|T^5| = 1.20862166e+00) ==> Suspected discontinuity encountered at r=1.77499999e+00 (|T^5| = 1.09157379e+00) ----------------------------------------------------------------------------------------------------- DIMER B--Ba ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.99999870e+00 -2.37199383e+00 34 68 none Cutoff separation: 1.06908050e+01 -1.04758689e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.04758689e-11 yes 1st-Deriv 1.30065003e-03 ** NO ** 2nd-Deriv -8.51267788e-04 ** NO ** 3rd-Deriv 6.36575668e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.50000,10.69080] at 920 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BBa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BBa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BBa.dat") ==> Suspected discontinuity encountered at r=1.51999935e+00 (|T^5| = 1.11430260e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BBa.dat") ==> Suspected discontinuity encountered at r=1.51999935e+00 (|T^5| = 1.39068895e+01) ==> Suspected discontinuity encountered at r=1.52999935e+00 (|T^5| = 1.21748537e+01) ==> Suspected discontinuity encountered at r=1.53999935e+00 (|T^5| = 1.07206003e+01) ==> Suspected discontinuity encountered at r=1.54999935e+00 (|T^5| = 9.40822420e+00) ==> Suspected discontinuity encountered at r=1.55999935e+00 (|T^5| = 8.24595022e+00) ==> Suspected discontinuity encountered at r=1.56999935e+00 (|T^5| = 7.32357693e+00) ==> Suspected discontinuity encountered at r=1.57999935e+00 (|T^5| = 6.38990944e+00) ==> Suspected discontinuity encountered at r=1.58999935e+00 (|T^5| = 5.67240236e+00) ==> Suspected discontinuity encountered at r=1.59999935e+00 (|T^5| = 4.98661066e+00) ==> Suspected discontinuity encountered at r=1.60999935e+00 (|T^5| = 4.42243001e+00) ==> Suspected discontinuity encountered at r=1.61999935e+00 (|T^5| = 3.87873067e+00) ==> Suspected discontinuity encountered at r=1.62999935e+00 (|T^5| = 3.46350495e+00) ==> Suspected discontinuity encountered at r=1.63999935e+00 (|T^5| = 3.04054004e+00) ==> Suspected discontinuity encountered at r=1.64999935e+00 (|T^5| = 2.71296180e+00) ==> Suspected discontinuity encountered at r=1.65999935e+00 (|T^5| = 2.38178227e+00) ==> Suspected discontinuity encountered at r=1.66999935e+00 (|T^5| = 2.14108592e+00) ==> Suspected discontinuity encountered at r=1.67999935e+00 (|T^5| = 1.87690373e+00) ==> Suspected discontinuity encountered at r=1.68999935e+00 (|T^5| = 1.67317770e+00) ==> Suspected discontinuity encountered at r=1.69999935e+00 (|T^5| = 1.48943378e+00) ==> Suspected discontinuity encountered at r=1.70999935e+00 (|T^5| = 1.35441917e+00) ==> Suspected discontinuity encountered at r=1.71999935e+00 (|T^5| = 1.13826723e+00) ==> Suspected discontinuity encountered at r=1.72999935e+00 (|T^5| = 1.06943198e+00) ==> Suspected discontinuity encountered at r=1.06599994e+01 (|T^5| = 8.44220455e+00) ----------------------------------------------------------------------------------------------------- DIMER B--Be ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.81000373e+00 -1.30254301e+00 30 60 none Cutoff separation: 6.45010501e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.18384398e-03 ** NO ** 2nd-Deriv -1.28428941e-03 ** NO ** 3rd-Deriv 1.59063673e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [0.90500,6.45011] at 555 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BBe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BBe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BBe.dat") ==> Suspected discontinuity encountered at r=9.25001864e-01 (|T^5| = 1.72507756e+01) ==> Suspected discontinuity encountered at r=9.35001864e-01 (|T^5| = 1.40748937e+01) ==> Suspected discontinuity encountered at r=9.45001864e-01 (|T^5| = 1.15084211e+01) ==> Suspected discontinuity encountered at r=9.55001864e-01 (|T^5| = 9.42980819e+00) ==> Suspected discontinuity encountered at r=9.65001864e-01 (|T^5| = 7.74257524e+00) ==> Suspected discontinuity encountered at r=9.75001864e-01 (|T^5| = 6.37010544e+00) ==> Suspected discontinuity encountered at r=9.85001864e-01 (|T^5| = 5.25129182e+00) ==> Suspected discontinuity encountered at r=9.95001864e-01 (|T^5| = 4.33740782e+00) ==> Suspected discontinuity encountered at r=1.00500186e+00 (|T^5| = 3.58935680e+00) ==> Suspected discontinuity encountered at r=1.01500186e+00 (|T^5| = 2.97588576e+00) ==> Suspected discontinuity encountered at r=1.02500186e+00 (|T^5| = 2.47174448e+00) ==> Suspected discontinuity encountered at r=1.03500186e+00 (|T^5| = 2.05671680e+00) ==> Suspected discontinuity encountered at r=1.04500186e+00 (|T^5| = 1.71436155e+00) ==> Suspected discontinuity encountered at r=1.05500186e+00 (|T^5| = 1.43147057e+00) ==> Suspected discontinuity encountered at r=1.06500186e+00 (|T^5| = 1.19727321e+00) ==> Suspected discontinuity encountered at r=1.07500186e+00 (|T^5| = 1.00305905e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BBe.dat") ==> Suspected discontinuity encountered at r=9.25001864e-01 (|T^5| = 3.52877343e+02) ==> Suspected discontinuity encountered at r=9.35001864e-01 (|T^5| = 2.84864458e+02) ==> Suspected discontinuity encountered at r=9.45001864e-01 (|T^5| = 2.30466507e+02) ==> Suspected discontinuity encountered at r=9.55001864e-01 (|T^5| = 1.86882516e+02) ==> Suspected discontinuity encountered at r=9.65001864e-01 (|T^5| = 1.51842474e+02) ==> Suspected discontinuity encountered at r=9.75001864e-01 (|T^5| = 1.23675748e+02) ==> Suspected discontinuity encountered at r=9.85001864e-01 (|T^5| = 1.00906568e+02) ==> Suspected discontinuity encountered at r=9.95001864e-01 (|T^5| = 8.25241033e+01) ==> Suspected discontinuity encountered at r=1.00500186e+00 (|T^5| = 6.76111528e+01) ==> Suspected discontinuity encountered at r=1.01500186e+00 (|T^5| = 5.55090915e+01) ==> Suspected discontinuity encountered at r=1.02500186e+00 (|T^5| = 4.56528588e+01) ==> Suspected discontinuity encountered at r=1.03500186e+00 (|T^5| = 3.76314651e+01) ==> Suspected discontinuity encountered at r=1.04500186e+00 (|T^5| = 3.10630248e+01) ==> Suspected discontinuity encountered at r=1.05500186e+00 (|T^5| = 2.56934589e+01) ==> Suspected discontinuity encountered at r=1.06500186e+00 (|T^5| = 2.12918005e+01) ==> Suspected discontinuity encountered at r=1.07500186e+00 (|T^5| = 1.76723607e+01) ==> Suspected discontinuity encountered at r=1.08500186e+00 (|T^5| = 1.46927603e+01) ==> Suspected discontinuity encountered at r=1.09500186e+00 (|T^5| = 1.22395225e+01) ==> Suspected discontinuity encountered at r=1.10500186e+00 (|T^5| = 1.02079216e+01) ==> Suspected discontinuity encountered at r=1.11500186e+00 (|T^5| = 8.53279079e+00) ==> Suspected discontinuity encountered at r=1.12500186e+00 (|T^5| = 7.13950484e+00) ==> Suspected discontinuity encountered at r=1.13500186e+00 (|T^5| = 5.98490152e+00) ==> Suspected discontinuity encountered at r=1.14500186e+00 (|T^5| = 5.02518657e+00) ==> Suspected discontinuity encountered at r=1.15500186e+00 (|T^5| = 4.22444949e+00) ==> Suspected discontinuity encountered at r=1.16500186e+00 (|T^5| = 3.55784846e+00) ==> Suspected discontinuity encountered at r=1.17500186e+00 (|T^5| = 2.99978936e+00) ==> Suspected discontinuity encountered at r=1.18500186e+00 (|T^5| = 2.53368998e+00) ==> Suspected discontinuity encountered at r=1.19500186e+00 (|T^5| = 2.14237482e+00) ==> Suspected discontinuity encountered at r=1.20500186e+00 (|T^5| = 1.81448780e+00) ==> Suspected discontinuity encountered at r=1.21500186e+00 (|T^5| = 1.53874895e+00) ==> Suspected discontinuity encountered at r=1.22500186e+00 (|T^5| = 1.30633012e+00) ==> Suspected discontinuity encountered at r=1.23500186e+00 (|T^5| = 1.11108309e+00) ----------------------------------------------------------------------------------------------------- DIMER B--Bh ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.25999876e+00 -3.43942929e+00 31 62 none Cutoff separation: 8.05370500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.50356451e-03 ** NO ** 2nd-Deriv -2.17521417e-03 ** NO ** 3rd-Deriv 2.15842920e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.13000,8.05371] at 693 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BBh.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BBh.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BBh.dat") ==> Suspected discontinuity encountered at r=1.14999938e+00 (|T^5| = 1.06266571e+01) ==> Suspected discontinuity encountered at r=1.15999938e+00 (|T^5| = 9.01971331e+00) ==> Suspected discontinuity encountered at r=1.16999938e+00 (|T^5| = 7.66663228e+00) ==> Suspected discontinuity encountered at r=1.17999938e+00 (|T^5| = 6.52541197e+00) ==> Suspected discontinuity encountered at r=1.18999938e+00 (|T^5| = 5.56168531e+00) ==> Suspected discontinuity encountered at r=1.19999938e+00 (|T^5| = 4.74649308e+00) ==> Suspected discontinuity encountered at r=1.20999938e+00 (|T^5| = 4.05620328e+00) ==> Suspected discontinuity encountered at r=1.21999938e+00 (|T^5| = 3.47066392e+00) ==> Suspected discontinuity encountered at r=1.22999938e+00 (|T^5| = 2.97349137e+00) ==> Suspected discontinuity encountered at r=1.23999938e+00 (|T^5| = 2.55065925e+00) ==> Suspected discontinuity encountered at r=1.24999938e+00 (|T^5| = 2.19067442e+00) ==> Suspected discontinuity encountered at r=1.25999938e+00 (|T^5| = 1.88373815e+00) ==> Suspected discontinuity encountered at r=1.26999938e+00 (|T^5| = 1.62173789e+00) ==> Suspected discontinuity encountered at r=1.27999938e+00 (|T^5| = 1.39782181e+00) ==> Suspected discontinuity encountered at r=1.28999938e+00 (|T^5| = 1.20618665e+00) ==> Suspected discontinuity encountered at r=1.29999938e+00 (|T^5| = 1.04201922e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BBh.dat") ==> Suspected discontinuity encountered at r=1.14999938e+00 (|T^5| = 1.74915712e+02) ==> Suspected discontinuity encountered at r=1.15999938e+00 (|T^5| = 1.47259464e+02) ==> Suspected discontinuity encountered at r=1.16999938e+00 (|T^5| = 1.24101007e+02) ==> Suspected discontinuity encountered at r=1.17999938e+00 (|T^5| = 1.04717910e+02) ==> Suspected discontinuity encountered at r=1.18999938e+00 (|T^5| = 8.85056473e+01) ==> Suspected discontinuity encountered at r=1.19999938e+00 (|T^5| = 7.49278972e+01) ==> Suspected discontinuity encountered at r=1.20999938e+00 (|T^5| = 6.34671852e+01) ==> Suspected discontinuity encountered at r=1.21999938e+00 (|T^5| = 5.39206041e+01) ==> Suspected discontinuity encountered at r=1.22999938e+00 (|T^5| = 4.57567919e+01) ==> Suspected discontinuity encountered at r=1.23999938e+00 (|T^5| = 3.89870451e+01) ==> Suspected discontinuity encountered at r=1.24999938e+00 (|T^5| = 3.31885237e+01) ==> Suspected discontinuity encountered at r=1.25999938e+00 (|T^5| = 2.83269218e+01) ==> Suspected discontinuity encountered at r=1.26999938e+00 (|T^5| = 2.41892548e+01) ==> Suspected discontinuity encountered at r=1.27999938e+00 (|T^5| = 2.06949504e+01) ==> Suspected discontinuity encountered at r=1.28999938e+00 (|T^5| = 1.77074281e+01) ==> Suspected discontinuity encountered at r=1.29999938e+00 (|T^5| = 1.52012245e+01) ==> Suspected discontinuity encountered at r=1.30999938e+00 (|T^5| = 1.30198745e+01) ==> Suspected discontinuity encountered at r=1.31999938e+00 (|T^5| = 1.12160212e+01) ==> Suspected discontinuity encountered at r=1.32999938e+00 (|T^5| = 9.62319692e+00) ==> Suspected discontinuity encountered at r=1.33999938e+00 (|T^5| = 8.31116773e+00) ==> Suspected discontinuity encountered at r=1.34999938e+00 (|T^5| = 7.14159519e+00) ==> Suspected discontinuity encountered at r=1.35999938e+00 (|T^5| = 6.18942629e+00) ==> Suspected discontinuity encountered at r=1.36999938e+00 (|T^5| = 5.32449894e+00) ==> Suspected discontinuity encountered at r=1.37999938e+00 (|T^5| = 4.62495551e+00) ==> Suspected discontinuity encountered at r=1.38999938e+00 (|T^5| = 3.98931062e+00) ==> Suspected discontinuity encountered at r=1.39999938e+00 (|T^5| = 3.46733811e+00) ==> Suspected discontinuity encountered at r=1.40999938e+00 (|T^5| = 3.00432480e+00) ==> Suspected discontinuity encountered at r=1.41999938e+00 (|T^5| = 2.61193844e+00) ==> Suspected discontinuity encountered at r=1.42999938e+00 (|T^5| = 2.26607043e+00) ==> Suspected discontinuity encountered at r=1.43999938e+00 (|T^5| = 1.97710077e+00) ==> Suspected discontinuity encountered at r=1.44999938e+00 (|T^5| = 1.71821700e+00) ==> Suspected discontinuity encountered at r=1.45999938e+00 (|T^5| = 1.50115106e+00) ==> Suspected discontinuity encountered at r=1.46999938e+00 (|T^5| = 1.30594551e+00) ==> Suspected discontinuity encountered at r=1.47999938e+00 (|T^5| = 1.14653165e+00) ----------------------------------------------------------------------------------------------------- DIMER B--Bi ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.33000110e+00 -2.48173175e+00 32 64 none Cutoff separation: 8.30315500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.75219671e-03 ** NO ** 2nd-Deriv -1.47660408e-03 ** NO ** 3rd-Deriv 1.42142183e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.16500,8.30316] at 714 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BBi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BBi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BBi.dat") ==> Suspected discontinuity encountered at r=1.18500055e+00 (|T^5| = 6.26825719e+00) ==> Suspected discontinuity encountered at r=1.19500055e+00 (|T^5| = 5.34607837e+00) ==> Suspected discontinuity encountered at r=1.20500055e+00 (|T^5| = 4.56556851e+00) ==> Suspected discontinuity encountered at r=1.21500055e+00 (|T^5| = 3.90411969e+00) ==> Suspected discontinuity encountered at r=1.22500055e+00 (|T^5| = 3.34272833e+00) ==> Suspected discontinuity encountered at r=1.23500055e+00 (|T^5| = 2.86566440e+00) ==> Suspected discontinuity encountered at r=1.24500055e+00 (|T^5| = 2.45974328e+00) ==> Suspected discontinuity encountered at r=1.25500055e+00 (|T^5| = 2.11387093e+00) ==> Suspected discontinuity encountered at r=1.26500055e+00 (|T^5| = 1.81879871e+00) ==> Suspected discontinuity encountered at r=1.27500055e+00 (|T^5| = 1.56679653e+00) ==> Suspected discontinuity encountered at r=1.28500055e+00 (|T^5| = 1.35122097e+00) ==> Suspected discontinuity encountered at r=1.29500055e+00 (|T^5| = 1.16669647e+00) ==> Suspected discontinuity encountered at r=1.30500055e+00 (|T^5| = 1.00844682e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BBi.dat") ==> Suspected discontinuity encountered at r=1.18500055e+00 (|T^5| = 1.00197489e+02) ==> Suspected discontinuity encountered at r=1.19500055e+00 (|T^5| = 8.47144114e+01) ==> Suspected discontinuity encountered at r=1.20500055e+00 (|T^5| = 7.17563971e+01) ==> Suspected discontinuity encountered at r=1.21500055e+00 (|T^5| = 6.08584017e+01) ==> Suspected discontinuity encountered at r=1.22500055e+00 (|T^5| = 5.16830606e+01) ==> Suspected discontinuity encountered at r=1.23500055e+00 (|T^5| = 4.39420676e+01) ==> Suspected discontinuity encountered at r=1.24500055e+00 (|T^5| = 3.74439854e+01) ==> Suspected discontinuity encountered at r=1.25500055e+00 (|T^5| = 3.18806185e+01) ==> Suspected discontinuity encountered at r=1.26500055e+00 (|T^5| = 2.72521404e+01) ==> Suspected discontinuity encountered at r=1.27500055e+00 (|T^5| = 2.32772366e+01) ==> Suspected discontinuity encountered at r=1.28500055e+00 (|T^5| = 1.99144150e+01) ==> Suspected discontinuity encountered at r=1.29500055e+00 (|T^5| = 1.70797658e+01) ==> Suspected discontinuity encountered at r=1.30500055e+00 (|T^5| = 1.46292608e+01) ==> Suspected discontinuity encountered at r=1.31500055e+00 (|T^5| = 1.25848417e+01) ==> Suspected discontinuity encountered at r=1.32500055e+00 (|T^5| = 1.08029141e+01) ==> Suspected discontinuity encountered at r=1.33500055e+00 (|T^5| = 9.30818732e+00) ==> Suspected discontinuity encountered at r=1.34500055e+00 (|T^5| = 8.01988221e+00) ==> Suspected discontinuity encountered at r=1.35500055e+00 (|T^5| = 6.91757993e+00) ==> Suspected discontinuity encountered at r=1.36500055e+00 (|T^5| = 5.96846646e+00) ==> Suspected discontinuity encountered at r=1.37500055e+00 (|T^5| = 5.17470904e+00) ==> Suspected discontinuity encountered at r=1.38500055e+00 (|T^5| = 4.45943340e+00) ==> Suspected discontinuity encountered at r=1.39500055e+00 (|T^5| = 3.87813855e+00) ==> Suspected discontinuity encountered at r=1.40500055e+00 (|T^5| = 3.35485575e+00) ==> Suspected discontinuity encountered at r=1.41500055e+00 (|T^5| = 2.91674150e+00) ==> Suspected discontinuity encountered at r=1.42500055e+00 (|T^5| = 2.53183470e+00) ==> Suspected discontinuity encountered at r=1.43500055e+00 (|T^5| = 2.20287214e+00) ==> Suspected discontinuity encountered at r=1.44500055e+00 (|T^5| = 1.91862036e+00) ==> Suspected discontinuity encountered at r=1.45500055e+00 (|T^5| = 1.67062833e+00) ==> Suspected discontinuity encountered at r=1.46500055e+00 (|T^5| = 1.45883334e+00) ==> Suspected discontinuity encountered at r=1.47500055e+00 (|T^5| = 1.27115795e+00) ==> Suspected discontinuity encountered at r=1.48500055e+00 (|T^5| = 1.11507620e+00) ----------------------------------------------------------------------------------------------------- DIMER B--Bk ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.53000140e+00 -1.93161457e+00 32 64 none Cutoff separation: 9.01590500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.25595211e-03 ** NO ** 2nd-Deriv -9.74723390e-04 ** NO ** 3rd-Deriv 8.64199610e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.26500,9.01591] at 776 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BBk.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BBk.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BBk.dat") ==> Suspected discontinuity encountered at r=1.28500070e+00 (|T^5| = 2.82694812e+00) ==> Suspected discontinuity encountered at r=1.29500070e+00 (|T^5| = 2.44085853e+00) ==> Suspected discontinuity encountered at r=1.30500070e+00 (|T^5| = 2.10993358e+00) ==> Suspected discontinuity encountered at r=1.31500070e+00 (|T^5| = 1.82583411e+00) ==> Suspected discontinuity encountered at r=1.32500070e+00 (|T^5| = 1.58177045e+00) ==> Suspected discontinuity encountered at r=1.33500070e+00 (|T^5| = 1.37175205e+00) ==> Suspected discontinuity encountered at r=1.34500070e+00 (|T^5| = 1.19090782e+00) ==> Suspected discontinuity encountered at r=1.35500070e+00 (|T^5| = 1.03498405e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BBk.dat") ==> Suspected discontinuity encountered at r=1.28500070e+00 (|T^5| = 4.16580428e+01) ==> Suspected discontinuity encountered at r=1.29500070e+00 (|T^5| = 3.57111655e+01) ==> Suspected discontinuity encountered at r=1.30500070e+00 (|T^5| = 3.06321080e+01) ==> Suspected discontinuity encountered at r=1.31500070e+00 (|T^5| = 2.62980193e+01) ==> Suspected discontinuity encountered at r=1.32500070e+00 (|T^5| = 2.26024176e+01) ==> Suspected discontinuity encountered at r=1.33500070e+00 (|T^5| = 1.94925580e+01) ==> Suspected discontinuity encountered at r=1.34500070e+00 (|T^5| = 1.67526687e+01) ==> Suspected discontinuity encountered at r=1.35500070e+00 (|T^5| = 1.44823829e+01) ==> Suspected discontinuity encountered at r=1.36500070e+00 (|T^5| = 1.25003804e+01) ==> Suspected discontinuity encountered at r=1.37500070e+00 (|T^5| = 1.07882407e+01) ==> Suspected discontinuity encountered at r=1.38500070e+00 (|T^5| = 9.37294918e+00) ==> Suspected discontinuity encountered at r=1.39500070e+00 (|T^5| = 8.08638804e+00) ==> Suspected discontinuity encountered at r=1.40500070e+00 (|T^5| = 7.03240591e+00) ==> Suspected discontinuity encountered at r=1.41500070e+00 (|T^5| = 6.09176367e+00) ==> Suspected discontinuity encountered at r=1.42500070e+00 (|T^5| = 5.31009496e+00) ==> Suspected discontinuity encountered at r=1.43500070e+00 (|T^5| = 4.60120021e+00) ==> Suspected discontinuity encountered at r=1.44500070e+00 (|T^5| = 4.01701473e+00) ==> Suspected discontinuity encountered at r=1.45500070e+00 (|T^5| = 3.49726151e+00) ==> Suspected discontinuity encountered at r=1.46500070e+00 (|T^5| = 3.04876957e+00) ==> Suspected discontinuity encountered at r=1.47500070e+00 (|T^5| = 2.66687020e+00) ==> Suspected discontinuity encountered at r=1.48500070e+00 (|T^5| = 2.32760801e+00) ==> Suspected discontinuity encountered at r=1.49500070e+00 (|T^5| = 2.03466931e+00) ==> Suspected discontinuity encountered at r=1.50500070e+00 (|T^5| = 1.78187557e+00) ==> Suspected discontinuity encountered at r=1.51500070e+00 (|T^5| = 1.56429383e+00) ==> Suspected discontinuity encountered at r=1.52500070e+00 (|T^5| = 1.36871301e+00) ==> Suspected discontinuity encountered at r=1.53500070e+00 (|T^5| = 1.20274913e+00) ==> Suspected discontinuity encountered at r=1.54500070e+00 (|T^5| = 1.05471650e+00) ==> Suspected discontinuity encountered at r=8.98500070e+00 (|T^5| = 1.11233861e+01) ----------------------------------------------------------------------------------------------------- DIMER B--Br ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.05000295e+00 -2.41567937e+00 31 62 none Cutoff separation: 7.30537000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.93849114e-03 ** NO ** 2nd-Deriv -1.85672272e-03 ** NO ** 3rd-Deriv 2.03074057e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.02500,7.30537] at 629 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BBr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BBr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BBr.dat") ==> Suspected discontinuity encountered at r=1.04500148e+00 (|T^5| = 1.41803290e+01) ==> Suspected discontinuity encountered at r=1.05500148e+00 (|T^5| = 1.18410408e+01) ==> Suspected discontinuity encountered at r=1.06500148e+00 (|T^5| = 9.90443035e+00) ==> Suspected discontinuity encountered at r=1.07500148e+00 (|T^5| = 8.29827544e+00) ==> Suspected discontinuity encountered at r=1.08500148e+00 (|T^5| = 6.96397365e+00) ==> Suspected discontinuity encountered at r=1.09500148e+00 (|T^5| = 5.85352715e+00) ==> Suspected discontinuity encountered at r=1.10500148e+00 (|T^5| = 4.92793424e+00) ==> Suspected discontinuity encountered at r=1.11500148e+00 (|T^5| = 4.15504549e+00) ==> Suspected discontinuity encountered at r=1.12500148e+00 (|T^5| = 3.50873916e+00) ==> Suspected discontinuity encountered at r=1.13500148e+00 (|T^5| = 2.96734280e+00) ==> Suspected discontinuity encountered at r=1.14500148e+00 (|T^5| = 2.51315942e+00) ==> Suspected discontinuity encountered at r=1.15500148e+00 (|T^5| = 2.13156439e+00) ==> Suspected discontinuity encountered at r=1.16500148e+00 (|T^5| = 1.81044622e+00) ==> Suspected discontinuity encountered at r=1.17500148e+00 (|T^5| = 1.53985297e+00) ==> Suspected discontinuity encountered at r=1.18500148e+00 (|T^5| = 1.31147961e+00) ==> Suspected discontinuity encountered at r=1.19500148e+00 (|T^5| = 1.11847673e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BBr.dat") ==> Suspected discontinuity encountered at r=1.04500148e+00 (|T^5| = 2.56821689e+02) ==> Suspected discontinuity encountered at r=1.05500148e+00 (|T^5| = 2.12503154e+02) ==> Suspected discontinuity encountered at r=1.06500148e+00 (|T^5| = 1.76053283e+02) ==> Suspected discontinuity encountered at r=1.07500148e+00 (|T^5| = 1.46155555e+02) ==> Suspected discontinuity encountered at r=1.08500148e+00 (|T^5| = 1.21509108e+02) ==> Suspected discontinuity encountered at r=1.09500148e+00 (|T^5| = 1.01233906e+02) ==> Suspected discontinuity encountered at r=1.10500148e+00 (|T^5| = 8.44266023e+01) ==> Suspected discontinuity encountered at r=1.11500148e+00 (|T^5| = 7.05829029e+01) ==> Suspected discontinuity encountered at r=1.12500148e+00 (|T^5| = 5.90503479e+01) ==> Suspected discontinuity encountered at r=1.13500148e+00 (|T^5| = 4.95265865e+01) ==> Suspected discontinuity encountered at r=1.14500148e+00 (|T^5| = 4.15500366e+01) ==> Suspected discontinuity encountered at r=1.15500148e+00 (|T^5| = 3.49705242e+01) ==> Suspected discontinuity encountered at r=1.16500148e+00 (|T^5| = 2.94300811e+01) ==> Suspected discontinuity encountered at r=1.17500148e+00 (|T^5| = 2.48194798e+01) ==> Suspected discontinuity encountered at r=1.18500148e+00 (|T^5| = 2.09738962e+01) ==> Suspected discontinuity encountered at r=1.19500148e+00 (|T^5| = 1.77214377e+01) ==> Suspected discontinuity encountered at r=1.20500148e+00 (|T^5| = 1.50256162e+01) ==> Suspected discontinuity encountered at r=1.21500148e+00 (|T^5| = 1.27297316e+01) ==> Suspected discontinuity encountered at r=1.22500148e+00 (|T^5| = 1.08179166e+01) ==> Suspected discontinuity encountered at r=1.23500148e+00 (|T^5| = 9.19700022e+00) ==> Suspected discontinuity encountered at r=1.24500148e+00 (|T^5| = 7.82721226e+00) ==> Suspected discontinuity encountered at r=1.25500148e+00 (|T^5| = 6.68067106e+00) ==> Suspected discontinuity encountered at r=1.26500148e+00 (|T^5| = 5.69482598e+00) ==> Suspected discontinuity encountered at r=1.27500148e+00 (|T^5| = 4.87146376e+00) ==> Suspected discontinuity encountered at r=1.28500148e+00 (|T^5| = 4.16831384e+00) ==> Suspected discontinuity encountered at r=1.29500148e+00 (|T^5| = 3.56950869e+00) ==> Suspected discontinuity encountered at r=1.30500148e+00 (|T^5| = 3.06323485e+00) ==> Suspected discontinuity encountered at r=1.31500148e+00 (|T^5| = 2.63018455e+00) ==> Suspected discontinuity encountered at r=1.32500148e+00 (|T^5| = 2.26030768e+00) ==> Suspected discontinuity encountered at r=1.33500148e+00 (|T^5| = 1.94713111e+00) ==> Suspected discontinuity encountered at r=1.34500148e+00 (|T^5| = 1.67633182e+00) ==> Suspected discontinuity encountered at r=1.35500148e+00 (|T^5| = 1.44713321e+00) ==> Suspected discontinuity encountered at r=1.36500148e+00 (|T^5| = 1.24835168e+00) ==> Suspected discontinuity encountered at r=1.37500148e+00 (|T^5| = 1.08057385e+00) ==> Suspected discontinuity encountered at r=7.27500148e+00 (|T^5| = 8.96914149e+00) ----------------------------------------------------------------------------------------------------- DIMER B--C ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.61000344e+00 -4.34300607e+00 29 58 none Cutoff separation: 5.73738500e+00 -1.03410856e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.03410856e-12 yes 1st-Deriv 4.43758477e-03 ** NO ** 2nd-Deriv -5.41188818e-03 ** NO ** 3rd-Deriv 7.54100192e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [0.80500,5.73738] at 494 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BC.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BC.dat") ==> Suspected discontinuity encountered at r=8.25001721e-01 (|T^5| = 5.65458928e+00) ==> Suspected discontinuity encountered at r=8.35001721e-01 (|T^5| = 4.55645646e+00) ==> Suspected discontinuity encountered at r=8.45001721e-01 (|T^5| = 3.68097048e+00) ==> Suspected discontinuity encountered at r=8.55001721e-01 (|T^5| = 2.98112487e+00) ==> Suspected discontinuity encountered at r=8.65001721e-01 (|T^5| = 2.42022312e+00) ==> Suspected discontinuity encountered at r=8.75001721e-01 (|T^5| = 1.96953440e+00) ==> Suspected discontinuity encountered at r=8.85001721e-01 (|T^5| = 1.60650115e+00) ==> Suspected discontinuity encountered at r=8.95001721e-01 (|T^5| = 1.31336352e+00) ==> Suspected discontinuity encountered at r=9.05001721e-01 (|T^5| = 1.07610139e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BC.dat") ==> Suspected discontinuity encountered at r=8.25001721e-01 (|T^5| = 1.22823176e+02) ==> Suspected discontinuity encountered at r=8.35001721e-01 (|T^5| = 9.77931662e+01) ==> Suspected discontinuity encountered at r=8.45001721e-01 (|T^5| = 7.80745659e+01) ==> Suspected discontinuity encountered at r=8.55001721e-01 (|T^5| = 6.24962076e+01) ==> Suspected discontinuity encountered at r=8.65001721e-01 (|T^5| = 5.01552261e+01) ==> Suspected discontinuity encountered at r=8.75001721e-01 (|T^5| = 4.03524515e+01) ==> Suspected discontinuity encountered at r=8.85001721e-01 (|T^5| = 3.25454883e+01) ==> Suspected discontinuity encountered at r=8.95001721e-01 (|T^5| = 2.63120322e+01) ==> Suspected discontinuity encountered at r=9.05001721e-01 (|T^5| = 2.13224489e+01) ==> Suspected discontinuity encountered at r=9.15001721e-01 (|T^5| = 1.73187802e+01) ==> Suspected discontinuity encountered at r=9.25001721e-01 (|T^5| = 1.40984932e+01) ==> Suspected discontinuity encountered at r=9.35001721e-01 (|T^5| = 1.15022105e+01) ==> Suspected discontinuity encountered at r=9.45001721e-01 (|T^5| = 9.40426609e+00) ==> Suspected discontinuity encountered at r=9.55001721e-01 (|T^5| = 7.70515089e+00) ==> Suspected discontinuity encountered at r=9.65001721e-01 (|T^5| = 6.32605952e+00) ==> Suspected discontinuity encountered at r=9.75001721e-01 (|T^5| = 5.20426503e+00) ==> Suspected discontinuity encountered at r=9.85001721e-01 (|T^5| = 4.28989828e+00) ==> Suspected discontinuity encountered at r=9.95001721e-01 (|T^5| = 3.54299902e+00) ==> Suspected discontinuity encountered at r=1.00500172e+00 (|T^5| = 2.93171543e+00) ==> Suspected discontinuity encountered at r=1.01500172e+00 (|T^5| = 2.43040328e+00) ==> Suspected discontinuity encountered at r=1.02500172e+00 (|T^5| = 2.01848369e+00) ==> Suspected discontinuity encountered at r=1.03500172e+00 (|T^5| = 1.67938128e+00) ==> Suspected discontinuity encountered at r=1.04500172e+00 (|T^5| = 1.39969078e+00) ==> Suspected discontinuity encountered at r=1.05500172e+00 (|T^5| = 1.16858774e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BC.dat") ==> Suspected discontinuity encountered at r=8.25001721e-01 (|T^5| = 2.81601722e+03) ==> Suspected discontinuity encountered at r=8.35001721e-01 (|T^5| = 2.21542483e+03) ==> Suspected discontinuity encountered at r=8.45001721e-01 (|T^5| = 1.74789780e+03) ==> Suspected discontinuity encountered at r=8.55001721e-01 (|T^5| = 1.38290941e+03) ==> Suspected discontinuity encountered at r=8.65001721e-01 (|T^5| = 1.09697695e+03) ==> Suspected discontinuity encountered at r=8.75001721e-01 (|T^5| = 8.72648107e+02) ==> Suspected discontinuity encountered at r=8.85001721e-01 (|T^5| = 6.95850118e+02) ==> Suspected discontinuity encountered at r=8.95001721e-01 (|T^5| = 5.56341441e+02) ==> Suspected discontinuity encountered at r=9.05001721e-01 (|T^5| = 4.45896930e+02) ==> Suspected discontinuity encountered at r=9.15001721e-01 (|T^5| = 3.58235346e+02) ==> Suspected discontinuity encountered at r=9.25001721e-01 (|T^5| = 2.88493530e+02) ==> Suspected discontinuity encountered at r=9.35001721e-01 (|T^5| = 2.32866312e+02) ==> Suspected discontinuity encountered at r=9.45001721e-01 (|T^5| = 1.88389741e+02) ==> Suspected discontinuity encountered at r=9.55001721e-01 (|T^5| = 1.52757920e+02) ==> Suspected discontinuity encountered at r=9.65001721e-01 (|T^5| = 1.24110856e+02) ==> Suspected discontinuity encountered at r=9.75001721e-01 (|T^5| = 1.01080741e+02) ==> Suspected discontinuity encountered at r=9.85001721e-01 (|T^5| = 8.24691796e+01) ==> Suspected discontinuity encountered at r=9.95001721e-01 (|T^5| = 6.74384703e+01) ==> Suspected discontinuity encountered at r=1.00500172e+00 (|T^5| = 5.52513695e+01) ==> Suspected discontinuity encountered at r=1.01500172e+00 (|T^5| = 4.53557747e+01) ==> Suspected discontinuity encountered at r=1.02500172e+00 (|T^5| = 3.73065803e+01) ==> Suspected discontinuity encountered at r=1.03500172e+00 (|T^5| = 3.07395134e+01) ==> Suspected discontinuity encountered at r=1.04500172e+00 (|T^5| = 2.53777948e+01) ==> Suspected discontinuity encountered at r=1.05500172e+00 (|T^5| = 2.09924555e+01) ==> Suspected discontinuity encountered at r=1.06500172e+00 (|T^5| = 1.73867882e+01) ==> Suspected discontinuity encountered at r=1.07500172e+00 (|T^5| = 1.44369409e+01) ==> Suspected discontinuity encountered at r=1.08500172e+00 (|T^5| = 1.19982739e+01) ==> Suspected discontinuity encountered at r=1.09500172e+00 (|T^5| = 9.99440750e+00) ==> Suspected discontinuity encountered at r=1.10500172e+00 (|T^5| = 8.33548277e+00) ==> Suspected discontinuity encountered at r=1.11500172e+00 (|T^5| = 6.96634417e+00) ==> Suspected discontinuity encountered at r=1.12500172e+00 (|T^5| = 5.82796398e+00) ==> Suspected discontinuity encountered at r=1.13500172e+00 (|T^5| = 4.88615152e+00) ==> Suspected discontinuity encountered at r=1.14500172e+00 (|T^5| = 4.10009150e+00) ==> Suspected discontinuity encountered at r=1.15500172e+00 (|T^5| = 3.44862102e+00) ==> Suspected discontinuity encountered at r=1.16500172e+00 (|T^5| = 2.90208627e+00) ==> Suspected discontinuity encountered at r=1.17500172e+00 (|T^5| = 2.44817231e+00) ==> Suspected discontinuity encountered at r=1.18500172e+00 (|T^5| = 2.06613604e+00) ==> Suspected discontinuity encountered at r=1.19500172e+00 (|T^5| = 1.74782028e+00) ==> Suspected discontinuity encountered at r=1.20500172e+00 (|T^5| = 1.47957543e+00) ==> Suspected discontinuity encountered at r=1.21500172e+00 (|T^5| = 1.25444266e+00) ==> Suspected discontinuity encountered at r=1.22500172e+00 (|T^5| = 1.06531566e+00) ==> Suspected discontinuity encountered at r=5.70500172e+00 (|T^5| = 8.56015156e+01) ----------------------------------------------------------------------------------------------------- DIMER B--Ca ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.60999926e+00 -6.26812792e-01 32 64 none Cutoff separation: 9.30100500e+00 -7.84821101e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -7.84821101e-13 yes 1st-Deriv 3.95061192e-04 ** NO ** 2nd-Deriv -2.97201258e-04 ** NO ** 3rd-Deriv 2.55455356e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.30500,9.30100] at 800 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BCa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BCa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BCa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BCa.dat") ==> Suspected discontinuity encountered at r=1.32499963e+00 (|T^5| = 1.06639281e+01) ==> Suspected discontinuity encountered at r=1.33499963e+00 (|T^5| = 9.17833171e+00) ==> Suspected discontinuity encountered at r=1.34499963e+00 (|T^5| = 7.91355176e+00) ==> Suspected discontinuity encountered at r=1.35499963e+00 (|T^5| = 6.82064012e+00) ==> Suspected discontinuity encountered at r=1.36499963e+00 (|T^5| = 5.89307885e+00) ==> Suspected discontinuity encountered at r=1.37499963e+00 (|T^5| = 5.09798916e+00) ==> Suspected discontinuity encountered at r=1.38499963e+00 (|T^5| = 4.40651451e+00) ==> Suspected discontinuity encountered at r=1.39499963e+00 (|T^5| = 3.82236603e+00) ==> Suspected discontinuity encountered at r=1.40499963e+00 (|T^5| = 3.31097591e+00) ==> Suspected discontinuity encountered at r=1.41499963e+00 (|T^5| = 2.87861054e+00) ==> Suspected discontinuity encountered at r=1.42499963e+00 (|T^5| = 2.49453698e+00) ==> Suspected discontinuity encountered at r=1.43499963e+00 (|T^5| = 2.17995066e+00) ==> Suspected discontinuity encountered at r=1.44499963e+00 (|T^5| = 1.88715305e+00) ==> Suspected discontinuity encountered at r=1.45499963e+00 (|T^5| = 1.65311341e+00) ==> Suspected discontinuity encountered at r=1.46499963e+00 (|T^5| = 1.43638197e+00) ==> Suspected discontinuity encountered at r=1.47499963e+00 (|T^5| = 1.25803766e+00) ==> Suspected discontinuity encountered at r=1.48499963e+00 (|T^5| = 1.09682576e+00) ----------------------------------------------------------------------------------------------------- DIMER B--Cd ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.29000217e+00 -3.34321836e-01 31 62 none Cutoff separation: 8.16065500e+00 -7.54800139e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -7.54800139e-13 yes 1st-Deriv 2.40158708e-04 ** NO ** 2nd-Deriv -2.05915705e-04 ** NO ** 3rd-Deriv 2.01724523e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.14500,8.16065] at 702 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BCd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BCd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BCd.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BCd.dat") ==> Suspected discontinuity encountered at r=1.16500109e+00 (|T^5| = 1.53818520e+01) ==> Suspected discontinuity encountered at r=1.17500109e+00 (|T^5| = 1.29822808e+01) ==> Suspected discontinuity encountered at r=1.18500109e+00 (|T^5| = 1.09613296e+01) ==> Suspected discontinuity encountered at r=1.19500109e+00 (|T^5| = 9.27041430e+00) ==> Suspected discontinuity encountered at r=1.20500109e+00 (|T^5| = 7.85330597e+00) ==> Suspected discontinuity encountered at r=1.21500109e+00 (|T^5| = 6.65842613e+00) ==> Suspected discontinuity encountered at r=1.22500109e+00 (|T^5| = 5.65569062e+00) ==> Suspected discontinuity encountered at r=1.23500109e+00 (|T^5| = 4.81032430e+00) ==> Suspected discontinuity encountered at r=1.24500109e+00 (|T^5| = 4.09317054e+00) ==> Suspected discontinuity encountered at r=1.25500109e+00 (|T^5| = 3.49386290e+00) ==> Suspected discontinuity encountered at r=1.26500109e+00 (|T^5| = 2.97857832e+00) ==> Suspected discontinuity encountered at r=1.27500109e+00 (|T^5| = 2.54762473e+00) ==> Suspected discontinuity encountered at r=1.28500109e+00 (|T^5| = 2.18088684e+00) ==> Suspected discontinuity encountered at r=1.29500109e+00 (|T^5| = 1.86579022e+00) ==> Suspected discontinuity encountered at r=1.30500109e+00 (|T^5| = 1.60468080e+00) ==> Suspected discontinuity encountered at r=1.31500109e+00 (|T^5| = 1.37338405e+00) ==> Suspected discontinuity encountered at r=1.32500109e+00 (|T^5| = 1.18480312e+00) ==> Suspected discontinuity encountered at r=1.33500109e+00 (|T^5| = 1.01694853e+00) ----------------------------------------------------------------------------------------------------- DIMER B--Ce ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.89000304e+00 -2.75873555e+00 34 68 none Cutoff separation: 1.02988050e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.57030990e-03 ** NO ** 2nd-Deriv -1.06688070e-03 ** NO ** 3rd-Deriv 8.28138946e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.44500,10.29881] at 886 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BCe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BCe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BCe.dat") ==> Suspected discontinuity encountered at r=1.46500152e+00 (|T^5| = 1.66388751e+00) ==> Suspected discontinuity encountered at r=1.47500152e+00 (|T^5| = 1.46274882e+00) ==> Suspected discontinuity encountered at r=1.48500152e+00 (|T^5| = 1.28687467e+00) ==> Suspected discontinuity encountered at r=1.49500152e+00 (|T^5| = 1.13324434e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BCe.dat") ==> Suspected discontinuity encountered at r=1.46500152e+00 (|T^5| = 2.15337840e+01) ==> Suspected discontinuity encountered at r=1.47500152e+00 (|T^5| = 1.88009192e+01) ==> Suspected discontinuity encountered at r=1.48500152e+00 (|T^5| = 1.63963981e+01) ==> Suspected discontinuity encountered at r=1.49500152e+00 (|T^5| = 1.43824304e+01) ==> Suspected discontinuity encountered at r=1.50500152e+00 (|T^5| = 1.25711525e+01) ==> Suspected discontinuity encountered at r=1.51500152e+00 (|T^5| = 1.10245008e+01) ==> Suspected discontinuity encountered at r=1.52500152e+00 (|T^5| = 9.65770519e+00) ==> Suspected discontinuity encountered at r=1.53500152e+00 (|T^5| = 8.47599999e+00) ==> Suspected discontinuity encountered at r=1.54500152e+00 (|T^5| = 7.47467597e+00) ==> Suspected discontinuity encountered at r=1.55500152e+00 (|T^5| = 6.53558689e+00) ==> Suspected discontinuity encountered at r=1.56500152e+00 (|T^5| = 5.76464802e+00) ==> Suspected discontinuity encountered at r=1.57500152e+00 (|T^5| = 5.08747674e+00) ==> Suspected discontinuity encountered at r=1.58500152e+00 (|T^5| = 4.47329905e+00) ==> Suspected discontinuity encountered at r=1.59500152e+00 (|T^5| = 3.93988083e+00) ==> Suspected discontinuity encountered at r=1.60500152e+00 (|T^5| = 3.50029265e+00) ==> Suspected discontinuity encountered at r=1.61500152e+00 (|T^5| = 3.06235130e+00) ==> Suspected discontinuity encountered at r=1.62500152e+00 (|T^5| = 2.73110701e+00) ==> Suspected discontinuity encountered at r=1.63500152e+00 (|T^5| = 2.41002588e+00) ==> Suspected discontinuity encountered at r=1.64500152e+00 (|T^5| = 2.12662642e+00) ==> Suspected discontinuity encountered at r=1.65500152e+00 (|T^5| = 1.89537737e+00) ==> Suspected discontinuity encountered at r=1.66500152e+00 (|T^5| = 1.67108804e+00) ==> Suspected discontinuity encountered at r=1.67500152e+00 (|T^5| = 1.48864254e+00) ==> Suspected discontinuity encountered at r=1.68500152e+00 (|T^5| = 1.32207092e+00) ==> Suspected discontinuity encountered at r=1.69500152e+00 (|T^5| = 1.16553651e+00) ==> Suspected discontinuity encountered at r=1.70500152e+00 (|T^5| = 1.05916347e+00) ==> Suspected discontinuity encountered at r=1.02650015e+01 (|T^5| = 1.66658478e+00) ----------------------------------------------------------------------------------------------------- DIMER B--Cf ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.53000140e+00 -1.35612543e+00 32 64 none Cutoff separation: 9.01590500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 8.81764210e-04 ** NO ** 2nd-Deriv -6.84322429e-04 ** NO ** 3rd-Deriv 6.06727183e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.26500,9.01591] at 776 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BCf.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BCf.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BCf.dat") ==> Suspected discontinuity encountered at r=1.28500070e+00 (|T^5| = 1.98471434e+00) ==> Suspected discontinuity encountered at r=1.29500070e+00 (|T^5| = 1.71364900e+00) ==> Suspected discontinuity encountered at r=1.30500070e+00 (|T^5| = 1.48131600e+00) ==> Suspected discontinuity encountered at r=1.31500070e+00 (|T^5| = 1.28186305e+00) ==> Suspected discontinuity encountered at r=1.32500070e+00 (|T^5| = 1.11050804e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BCf.dat") ==> Suspected discontinuity encountered at r=1.28500070e+00 (|T^5| = 2.92505418e+01) ==> Suspected discontinuity encountered at r=1.29500070e+00 (|T^5| = 2.50710101e+01) ==> Suspected discontinuity encountered at r=1.30500070e+00 (|T^5| = 2.15056584e+01) ==> Suspected discontinuity encountered at r=1.31500070e+00 (|T^5| = 1.84630205e+01) ==> Suspected discontinuity encountered at r=1.32500070e+00 (|T^5| = 1.58690306e+01) ==> Suspected discontinuity encountered at r=1.33500070e+00 (|T^5| = 1.36830385e+01) ==> Suspected discontinuity encountered at r=1.34500070e+00 (|T^5| = 1.17638538e+01) ==> Suspected discontinuity encountered at r=1.35500070e+00 (|T^5| = 1.01672895e+01) ==> Suspected discontinuity encountered at r=1.36500070e+00 (|T^5| = 8.77419086e+00) ==> Suspected discontinuity encountered at r=1.37500070e+00 (|T^5| = 7.57700384e+00) ==> Suspected discontinuity encountered at r=1.38500070e+00 (|T^5| = 6.57814081e+00) ==> Suspected discontinuity encountered at r=1.39500070e+00 (|T^5| = 5.67723415e+00) ==> Suspected discontinuity encountered at r=1.40500070e+00 (|T^5| = 4.93971183e+00) ==> Suspected discontinuity encountered at r=1.41500070e+00 (|T^5| = 4.27358265e+00) ==> Suspected discontinuity encountered at r=1.42500070e+00 (|T^5| = 3.73052630e+00) ==> Suspected discontinuity encountered at r=1.43500070e+00 (|T^5| = 3.22891540e+00) ==> Suspected discontinuity encountered at r=1.44500070e+00 (|T^5| = 2.82087027e+00) ==> Suspected discontinuity encountered at r=1.45500070e+00 (|T^5| = 2.45497430e+00) ==> Suspected discontinuity encountered at r=1.46500070e+00 (|T^5| = 2.14073551e+00) ==> Suspected discontinuity encountered at r=1.47500070e+00 (|T^5| = 1.87227201e+00) ==> Suspected discontinuity encountered at r=1.48500070e+00 (|T^5| = 1.63396842e+00) ==> Suspected discontinuity encountered at r=1.49500070e+00 (|T^5| = 1.42866621e+00) ==> Suspected discontinuity encountered at r=1.50500070e+00 (|T^5| = 1.25077668e+00) ==> Suspected discontinuity encountered at r=1.51500070e+00 (|T^5| = 1.09848993e+00) ==> Suspected discontinuity encountered at r=8.98500070e+00 (|T^5| = 7.80937714e+00) ----------------------------------------------------------------------------------------------------- DIMER B--Cl ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.86999933e+00 -3.64363346e+00 30 60 none Cutoff separation: 6.66391999e+00 -1.89559644e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.89559644e-11 yes 1st-Deriv 3.20529726e-03 ** NO ** 2nd-Deriv -3.36553946e-03 ** NO ** 3rd-Deriv 4.03756153e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [0.93500,6.66392] at 573 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BCl.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BCl.dat") ==> Suspected discontinuity encountered at r=9.54999663e-01 (|T^5| = 2.07841915e+00) ==> Suspected discontinuity encountered at r=9.64999663e-01 (|T^5| = 1.72431484e+00) ==> Suspected discontinuity encountered at r=9.74999663e-01 (|T^5| = 1.43327980e+00) ==> Suspected discontinuity encountered at r=9.84999663e-01 (|T^5| = 1.19360142e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BCl.dat") ==> Suspected discontinuity encountered at r=9.54999663e-01 (|T^5| = 3.90205375e+01) ==> Suspected discontinuity encountered at r=9.64999663e-01 (|T^5| = 3.20391776e+01) ==> Suspected discontinuity encountered at r=9.74999663e-01 (|T^5| = 2.63601296e+01) ==> Suspected discontinuity encountered at r=9.84999663e-01 (|T^5| = 2.17307267e+01) ==> Suspected discontinuity encountered at r=9.94999663e-01 (|T^5| = 1.79491056e+01) ==> Suspected discontinuity encountered at r=1.00499966e+00 (|T^5| = 1.48538014e+01) ==> Suspected discontinuity encountered at r=1.01499966e+00 (|T^5| = 1.23152111e+01) ==> Suspected discontinuity encountered at r=1.02499966e+00 (|T^5| = 1.02291535e+01) ==> Suspected discontinuity encountered at r=1.03499966e+00 (|T^5| = 8.51165608e+00) ==> Suspected discontinuity encountered at r=1.04499966e+00 (|T^5| = 7.09502471e+00) ==> Suspected discontinuity encountered at r=1.05499966e+00 (|T^5| = 5.92433344e+00) ==> Suspected discontinuity encountered at r=1.06499966e+00 (|T^5| = 4.95520135e+00) ==> Suspected discontinuity encountered at r=1.07499966e+00 (|T^5| = 4.15147148e+00) ==> Suspected discontinuity encountered at r=1.08499966e+00 (|T^5| = 3.48377300e+00) ==> Suspected discontinuity encountered at r=1.09499966e+00 (|T^5| = 2.92815033e+00) ==> Suspected discontinuity encountered at r=1.10499966e+00 (|T^5| = 2.46498424e+00) ==> Suspected discontinuity encountered at r=1.11499966e+00 (|T^5| = 2.07830628e+00) ==> Suspected discontinuity encountered at r=1.12499966e+00 (|T^5| = 1.75490967e+00) ==> Suspected discontinuity encountered at r=1.13499966e+00 (|T^5| = 1.48405915e+00) ==> Suspected discontinuity encountered at r=1.14499966e+00 (|T^5| = 1.25683058e+00) ==> Suspected discontinuity encountered at r=1.15499966e+00 (|T^5| = 1.06593086e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BCl.dat") ==> Suspected discontinuity encountered at r=9.54999663e-01 (|T^5| = 7.73218915e+02) ==> Suspected discontinuity encountered at r=9.64999663e-01 (|T^5| = 6.28364287e+02) ==> Suspected discontinuity encountered at r=9.74999663e-01 (|T^5| = 5.11677469e+02) ==> Suspected discontinuity encountered at r=9.84999663e-01 (|T^5| = 4.17587395e+02) ==> Suspected discontinuity encountered at r=9.94999663e-01 (|T^5| = 3.41453592e+02) ==> Suspected discontinuity encountered at r=1.00499966e+00 (|T^5| = 2.79770683e+02) ==> Suspected discontinuity encountered at r=1.01499966e+00 (|T^5| = 2.29708354e+02) ==> Suspected discontinuity encountered at r=1.02499966e+00 (|T^5| = 1.88904207e+02) ==> Suspected discontinuity encountered at r=1.03499966e+00 (|T^5| = 1.55722435e+02) ==> Suspected discontinuity encountered at r=1.04499966e+00 (|T^5| = 1.28539945e+02) ==> Suspected discontinuity encountered at r=1.05499966e+00 (|T^5| = 1.06333548e+02) ==> Suspected discontinuity encountered at r=1.06499966e+00 (|T^5| = 8.81052314e+01) ==> Suspected discontinuity encountered at r=1.07499966e+00 (|T^5| = 7.31328192e+01) ==> Suspected discontinuity encountered at r=1.08499966e+00 (|T^5| = 6.08049236e+01) ==> Suspected discontinuity encountered at r=1.09499966e+00 (|T^5| = 5.06511338e+01) ==> Suspected discontinuity encountered at r=1.10499966e+00 (|T^5| = 4.22521335e+01) ==> Suspected discontinuity encountered at r=1.11499966e+00 (|T^5| = 3.53047406e+01) ==> Suspected discontinuity encountered at r=1.12499966e+00 (|T^5| = 2.95508791e+01) ==> Suspected discontinuity encountered at r=1.13499966e+00 (|T^5| = 2.47732275e+01) ==> Suspected discontinuity encountered at r=1.14499966e+00 (|T^5| = 2.07944564e+01) ==> Suspected discontinuity encountered at r=1.15499966e+00 (|T^5| = 1.74847266e+01) ==> Suspected discontinuity encountered at r=1.16499966e+00 (|T^5| = 1.47297683e+01) ==> Suspected discontinuity encountered at r=1.17499966e+00 (|T^5| = 1.24119337e+01) ==> Suspected discontinuity encountered at r=1.18499966e+00 (|T^5| = 1.04890217e+01) ==> Suspected discontinuity encountered at r=1.19499966e+00 (|T^5| = 8.86922191e+00) ==> Suspected discontinuity encountered at r=1.20499966e+00 (|T^5| = 7.50796416e+00) ==> Suspected discontinuity encountered at r=1.21499966e+00 (|T^5| = 6.37256798e+00) ==> Suspected discontinuity encountered at r=1.22499966e+00 (|T^5| = 5.40608675e+00) ==> Suspected discontinuity encountered at r=1.23499966e+00 (|T^5| = 4.60029555e+00) ==> Suspected discontinuity encountered at r=1.24499966e+00 (|T^5| = 3.91370616e+00) ==> Suspected discontinuity encountered at r=1.25499966e+00 (|T^5| = 3.34039972e+00) ==> Suspected discontinuity encountered at r=1.26499966e+00 (|T^5| = 2.84647335e+00) ==> Suspected discontinuity encountered at r=1.27499966e+00 (|T^5| = 2.43658392e+00) ==> Suspected discontinuity encountered at r=1.28499966e+00 (|T^5| = 2.08273329e+00) ==> Suspected discontinuity encountered at r=1.29499966e+00 (|T^5| = 1.78491033e+00) ==> Suspected discontinuity encountered at r=1.30499966e+00 (|T^5| = 1.53013149e+00) ==> Suspected discontinuity encountered at r=1.31499966e+00 (|T^5| = 1.31532791e+00) ==> Suspected discontinuity encountered at r=1.32499966e+00 (|T^5| = 1.12949638e+00) ----------------------------------------------------------------------------------------------------- DIMER B--Cm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.54000253e+00 -2.36549565e+00 32 64 none Cutoff separation: 9.05155499e+00 -8.41272321e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -8.41272321e-12 yes 1st-Deriv 1.53199745e-03 ** NO ** 2nd-Deriv -1.18427074e-03 ** NO ** 3rd-Deriv 1.04597678e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.27000,9.05155] at 779 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BCm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BCm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BCm.dat") ==> Suspected discontinuity encountered at r=1.29000127e+00 (|T^5| = 3.37237937e+00) ==> Suspected discontinuity encountered at r=1.30000127e+00 (|T^5| = 2.91345138e+00) ==> Suspected discontinuity encountered at r=1.31000127e+00 (|T^5| = 2.51989059e+00) ==> Suspected discontinuity encountered at r=1.32000127e+00 (|T^5| = 2.18176410e+00) ==> Suspected discontinuity encountered at r=1.33000127e+00 (|T^5| = 1.89113613e+00) ==> Suspected discontinuity encountered at r=1.34000127e+00 (|T^5| = 1.64093247e+00) ==> Suspected discontinuity encountered at r=1.35000127e+00 (|T^5| = 1.42534191e+00) ==> Suspected discontinuity encountered at r=1.36000127e+00 (|T^5| = 1.23936464e+00) ==> Suspected discontinuity encountered at r=1.37000127e+00 (|T^5| = 1.07872059e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BCm.dat") ==> Suspected discontinuity encountered at r=1.29000127e+00 (|T^5| = 4.95155213e+01) ==> Suspected discontinuity encountered at r=1.30000127e+00 (|T^5| = 4.24474530e+01) ==> Suspected discontinuity encountered at r=1.31000127e+00 (|T^5| = 3.64447592e+01) ==> Suspected discontinuity encountered at r=1.32000127e+00 (|T^5| = 3.13203676e+01) ==> Suspected discontinuity encountered at r=1.33000127e+00 (|T^5| = 2.69202993e+01) ==> Suspected discontinuity encountered at r=1.34000127e+00 (|T^5| = 2.32018571e+01) ==> Suspected discontinuity encountered at r=1.35000127e+00 (|T^5| = 2.00192733e+01) ==> Suspected discontinuity encountered at r=1.36000127e+00 (|T^5| = 1.72445391e+01) ==> Suspected discontinuity encountered at r=1.37000127e+00 (|T^5| = 1.49375258e+01) ==> Suspected discontinuity encountered at r=1.38000127e+00 (|T^5| = 1.28897564e+01) ==> Suspected discontinuity encountered at r=1.39000127e+00 (|T^5| = 1.11807276e+01) ==> Suspected discontinuity encountered at r=1.40000127e+00 (|T^5| = 9.69235803e+00) ==> Suspected discontinuity encountered at r=1.41000127e+00 (|T^5| = 8.38878272e+00) ==> Suspected discontinuity encountered at r=1.42000127e+00 (|T^5| = 7.31222259e+00) ==> Suspected discontinuity encountered at r=1.43000127e+00 (|T^5| = 6.33956429e+00) ==> Suspected discontinuity encountered at r=1.44000127e+00 (|T^5| = 5.52243320e+00) ==> Suspected discontinuity encountered at r=1.45000127e+00 (|T^5| = 4.81399989e+00) ==> Suspected discontinuity encountered at r=1.46000127e+00 (|T^5| = 4.18832908e+00) ==> Suspected discontinuity encountered at r=1.47000127e+00 (|T^5| = 3.66514342e+00) ==> Suspected discontinuity encountered at r=1.48000127e+00 (|T^5| = 3.19347442e+00) ==> Suspected discontinuity encountered at r=1.49000127e+00 (|T^5| = 2.79798985e+00) ==> Suspected discontinuity encountered at r=1.50000127e+00 (|T^5| = 2.44357890e+00) ==> Suspected discontinuity encountered at r=1.51000127e+00 (|T^5| = 2.14438363e+00) ==> Suspected discontinuity encountered at r=1.52000127e+00 (|T^5| = 1.87673661e+00) ==> Suspected discontinuity encountered at r=1.53000127e+00 (|T^5| = 1.64824867e+00) ==> Suspected discontinuity encountered at r=1.54000127e+00 (|T^5| = 1.44648298e+00) ==> Suspected discontinuity encountered at r=1.55000127e+00 (|T^5| = 1.27203051e+00) ==> Suspected discontinuity encountered at r=1.56000127e+00 (|T^5| = 1.11811544e+00) ==> Suspected discontinuity encountered at r=9.02000127e+00 (|T^5| = 2.32480044e+01) ----------------------------------------------------------------------------------------------------- DIMER B--Cn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.06999961e+00 -3.47898761e-01 31 62 none Cutoff separation: 7.37664001e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.76475985e-04 ** NO ** 2nd-Deriv -2.62257790e-04 ** NO ** 3rd-Deriv 2.84027622e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.03500,7.37664] at 635 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BCn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BCn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BCn.dat") ==> Suspected discontinuity encountered at r=1.05499981e+00 (|T^5| = 1.91614614e+00) ==> Suspected discontinuity encountered at r=1.06499981e+00 (|T^5| = 1.60276401e+00) ==> Suspected discontinuity encountered at r=1.07499981e+00 (|T^5| = 1.34285957e+00) ==> Suspected discontinuity encountered at r=1.08499981e+00 (|T^5| = 1.12693469e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BCn.dat") ==> Suspected discontinuity encountered at r=1.05499981e+00 (|T^5| = 3.43820990e+01) ==> Suspected discontinuity encountered at r=1.06499981e+00 (|T^5| = 2.84882737e+01) ==> Suspected discontinuity encountered at r=1.07499981e+00 (|T^5| = 2.36547101e+01) ==> Suspected discontinuity encountered at r=1.08499981e+00 (|T^5| = 1.96597929e+01) ==> Suspected discontinuity encountered at r=1.09499981e+00 (|T^5| = 1.63820965e+01) ==> Suspected discontinuity encountered at r=1.10499981e+00 (|T^5| = 1.36645799e+01) ==> Suspected discontinuity encountered at r=1.11499981e+00 (|T^5| = 1.14184669e+01) ==> Suspected discontinuity encountered at r=1.12499981e+00 (|T^5| = 9.55869614e+00) ==> Suspected discontinuity encountered at r=1.13499981e+00 (|T^5| = 8.01112475e+00) ==> Suspected discontinuity encountered at r=1.14499981e+00 (|T^5| = 6.72775637e+00) ==> Suspected discontinuity encountered at r=1.15499981e+00 (|T^5| = 5.65625122e+00) ==> Suspected discontinuity encountered at r=1.16499981e+00 (|T^5| = 4.76312739e+00) ==> Suspected discontinuity encountered at r=1.17499981e+00 (|T^5| = 4.01713847e+00) ==> Suspected discontinuity encountered at r=1.18499981e+00 (|T^5| = 3.39283419e+00) ==> Suspected discontinuity encountered at r=1.19499981e+00 (|T^5| = 2.86951438e+00) ==> Suspected discontinuity encountered at r=1.20499981e+00 (|T^5| = 2.42984871e+00) ==> Suspected discontinuity encountered at r=1.21499981e+00 (|T^5| = 2.06114292e+00) ==> Suspected discontinuity encountered at r=1.22499981e+00 (|T^5| = 1.74996779e+00) ==> Suspected discontinuity encountered at r=1.23499981e+00 (|T^5| = 1.48885129e+00) ==> Suspected discontinuity encountered at r=1.24499981e+00 (|T^5| = 1.26651915e+00) ==> Suspected discontinuity encountered at r=1.25499981e+00 (|T^5| = 1.08069760e+00) ==> Suspected discontinuity encountered at r=7.34499981e+00 (|T^5| = 5.67060361e+00) ----------------------------------------------------------------------------------------------------- DIMER B--Co ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.10999855e+00 -1.94513388e+00 31 62 none Cutoff separation: 7.51918500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.51649240e-03 ** NO ** 2nd-Deriv -1.41118218e-03 ** NO ** 3rd-Deriv 1.49983192e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.05500,7.51919] at 647 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BCo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BCo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BCo.dat") ==> Suspected discontinuity encountered at r=1.07499927e+00 (|T^5| = 9.44759995e+00) ==> Suspected discontinuity encountered at r=1.08499927e+00 (|T^5| = 7.92852203e+00) ==> Suspected discontinuity encountered at r=1.09499927e+00 (|T^5| = 6.66438109e+00) ==> Suspected discontinuity encountered at r=1.10499927e+00 (|T^5| = 5.61057838e+00) ==> Suspected discontinuity encountered at r=1.11499927e+00 (|T^5| = 4.73072456e+00) ==> Suspected discontinuity encountered at r=1.12499927e+00 (|T^5| = 3.99488742e+00) ==> Suspected discontinuity encountered at r=1.13499927e+00 (|T^5| = 3.37852028e+00) ==> Suspected discontinuity encountered at r=1.14499927e+00 (|T^5| = 2.86145738e+00) ==> Suspected discontinuity encountered at r=1.15499927e+00 (|T^5| = 2.42698078e+00) ==> Suspected discontinuity encountered at r=1.16499927e+00 (|T^5| = 2.06140817e+00) ==> Suspected discontinuity encountered at r=1.17499927e+00 (|T^5| = 1.75331805e+00) ==> Suspected discontinuity encountered at r=1.18499927e+00 (|T^5| = 1.49330837e+00) ==> Suspected discontinuity encountered at r=1.19499927e+00 (|T^5| = 1.27357756e+00) ==> Suspected discontinuity encountered at r=1.20499927e+00 (|T^5| = 1.08759051e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BCo.dat") ==> Suspected discontinuity encountered at r=1.07499927e+00 (|T^5| = 1.66363201e+02) ==> Suspected discontinuity encountered at r=1.08499927e+00 (|T^5| = 1.38349138e+02) ==> Suspected discontinuity encountered at r=1.09499927e+00 (|T^5| = 1.15246729e+02) ==> Suspected discontinuity encountered at r=1.10499927e+00 (|T^5| = 9.61221982e+01) ==> Suspected discontinuity encountered at r=1.11499927e+00 (|T^5| = 8.03407503e+01) ==> Suspected discontinuity encountered at r=1.12499927e+00 (|T^5| = 6.72431856e+01) ==> Suspected discontinuity encountered at r=1.13499927e+00 (|T^5| = 5.63769170e+01) ==> Suspected discontinuity encountered at r=1.14499927e+00 (|T^5| = 4.73109306e+01) ==> Suspected discontinuity encountered at r=1.15499927e+00 (|T^5| = 3.98088391e+01) ==> Suspected discontinuity encountered at r=1.16499927e+00 (|T^5| = 3.35041809e+01) ==> Suspected discontinuity encountered at r=1.17499927e+00 (|T^5| = 2.82679008e+01) ==> Suspected discontinuity encountered at r=1.18499927e+00 (|T^5| = 2.38689520e+01) ==> Suspected discontinuity encountered at r=1.19499927e+00 (|T^5| = 2.01856853e+01) ==> Suspected discontinuity encountered at r=1.20499927e+00 (|T^5| = 1.70991681e+01) ==> Suspected discontinuity encountered at r=1.21499927e+00 (|T^5| = 1.44989032e+01) ==> Suspected discontinuity encountered at r=1.22499927e+00 (|T^5| = 1.23179083e+01) ==> Suspected discontinuity encountered at r=1.23499927e+00 (|T^5| = 1.04673978e+01) ==> Suspected discontinuity encountered at r=1.24499927e+00 (|T^5| = 8.91838224e+00) ==> Suspected discontinuity encountered at r=1.25499927e+00 (|T^5| = 7.59879544e+00) ==> Suspected discontinuity encountered at r=1.26499927e+00 (|T^5| = 6.49173250e+00) ==> Suspected discontinuity encountered at r=1.27499927e+00 (|T^5| = 5.54310706e+00) ==> Suspected discontinuity encountered at r=1.28499927e+00 (|T^5| = 4.74815557e+00) ==> Suspected discontinuity encountered at r=1.29499927e+00 (|T^5| = 4.06266282e+00) ==> Suspected discontinuity encountered at r=1.30499927e+00 (|T^5| = 3.49026710e+00) ==> Suspected discontinuity encountered at r=1.31499927e+00 (|T^5| = 2.99291032e+00) ==> Suspected discontinuity encountered at r=1.32499927e+00 (|T^5| = 2.57703465e+00) ==> Suspected discontinuity encountered at r=1.33499927e+00 (|T^5| = 2.21364304e+00) ==> Suspected discontinuity encountered at r=1.34499927e+00 (|T^5| = 1.91262457e+00) ==> Suspected discontinuity encountered at r=1.35499927e+00 (|T^5| = 1.64440221e+00) ==> Suspected discontinuity encountered at r=1.36499927e+00 (|T^5| = 1.42485474e+00) ==> Suspected discontinuity encountered at r=1.37499927e+00 (|T^5| = 1.22878993e+00) ==> Suspected discontinuity encountered at r=1.38499927e+00 (|T^5| = 1.06451725e+00) ----------------------------------------------------------------------------------------------------- DIMER B--Cr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.24000210e+00 -2.13326108e+00 31 62 none Cutoff separation: 7.98245001e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.56665795e-03 ** NO ** 2nd-Deriv -1.37330180e-03 ** NO ** 3rd-Deriv 1.37444835e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.12000,7.98245] at 687 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BCr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BCr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BCr.dat") ==> Suspected discontinuity encountered at r=1.14000105e+00 (|T^5| = 6.98906388e+00) ==> Suspected discontinuity encountered at r=1.15000105e+00 (|T^5| = 5.92383276e+00) ==> Suspected discontinuity encountered at r=1.16000105e+00 (|T^5| = 5.02806051e+00) ==> Suspected discontinuity encountered at r=1.17000105e+00 (|T^5| = 4.27374895e+00) ==> Suspected discontinuity encountered at r=1.18000105e+00 (|T^5| = 3.63758045e+00) ==> Suspected discontinuity encountered at r=1.19000105e+00 (|T^5| = 3.10033253e+00) ==> Suspected discontinuity encountered at r=1.20000105e+00 (|T^5| = 2.64592063e+00) ==> Suspected discontinuity encountered at r=1.21000105e+00 (|T^5| = 2.26108720e+00) ==> Suspected discontinuity encountered at r=1.22000105e+00 (|T^5| = 1.93470244e+00) ==> Suspected discontinuity encountered at r=1.23000105e+00 (|T^5| = 1.65753287e+00) ==> Suspected discontinuity encountered at r=1.24000105e+00 (|T^5| = 1.42184081e+00) ==> Suspected discontinuity encountered at r=1.25000105e+00 (|T^5| = 1.22115595e+00) ==> Suspected discontinuity encountered at r=1.26000105e+00 (|T^5| = 1.05005468e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BCr.dat") ==> Suspected discontinuity encountered at r=1.14000105e+00 (|T^5| = 1.16089638e+02) ==> Suspected discontinuity encountered at r=1.15000105e+00 (|T^5| = 9.75574344e+01) ==> Suspected discontinuity encountered at r=1.16000105e+00 (|T^5| = 8.20550109e+01) ==> Suspected discontinuity encountered at r=1.17000105e+00 (|T^5| = 6.92063259e+01) ==> Suspected discontinuity encountered at r=1.18000105e+00 (|T^5| = 5.83483169e+01) ==> Suspected discontinuity encountered at r=1.19000105e+00 (|T^5| = 4.93649404e+01) ==> Suspected discontinuity encountered at r=1.20000105e+00 (|T^5| = 4.17472677e+01) ==> Suspected discontinuity encountered at r=1.21000105e+00 (|T^5| = 3.54036129e+01) ==> Suspected discontinuity encountered at r=1.22000105e+00 (|T^5| = 3.00344148e+01) ==> Suspected discontinuity encountered at r=1.23000105e+00 (|T^5| = 2.55201624e+01) ==> Suspected discontinuity encountered at r=1.24000105e+00 (|T^5| = 2.17295233e+01) ==> Suspected discontinuity encountered at r=1.25000105e+00 (|T^5| = 1.85042028e+01) ==> Suspected discontinuity encountered at r=1.26000105e+00 (|T^5| = 1.57857616e+01) ==> Suspected discontinuity encountered at r=1.27000105e+00 (|T^5| = 1.34878127e+01) ==> Suspected discontinuity encountered at r=1.28000105e+00 (|T^5| = 1.15358637e+01) ==> Suspected discontinuity encountered at r=1.29000105e+00 (|T^5| = 9.87146938e+00) ==> Suspected discontinuity encountered at r=1.30000105e+00 (|T^5| = 8.47014935e+00) ==> Suspected discontinuity encountered at r=1.31000105e+00 (|T^5| = 7.26231112e+00) ==> Suspected discontinuity encountered at r=1.32000105e+00 (|T^5| = 6.24886485e+00) ==> Suspected discontinuity encountered at r=1.33000105e+00 (|T^5| = 5.36832326e+00) ==> Suspected discontinuity encountered at r=1.34000105e+00 (|T^5| = 4.62632826e+00) ==> Suspected discontinuity encountered at r=1.35000105e+00 (|T^5| = 3.98898507e+00) ==> Suspected discontinuity encountered at r=1.36000105e+00 (|T^5| = 3.44365566e+00) ==> Suspected discontinuity encountered at r=1.37000105e+00 (|T^5| = 2.97247412e+00) ==> Suspected discontinuity encountered at r=1.38000105e+00 (|T^5| = 2.57344551e+00) ==> Suspected discontinuity encountered at r=1.39000105e+00 (|T^5| = 2.22846625e+00) ==> Suspected discontinuity encountered at r=1.40000105e+00 (|T^5| = 1.93074000e+00) ==> Suspected discontinuity encountered at r=1.41000105e+00 (|T^5| = 1.67383295e+00) ==> Suspected discontinuity encountered at r=1.42000105e+00 (|T^5| = 1.45691156e+00) ==> Suspected discontinuity encountered at r=1.43000105e+00 (|T^5| = 1.26318950e+00) ==> Suspected discontinuity encountered at r=1.44000105e+00 (|T^5| = 1.10150257e+00) ==> Suspected discontinuity encountered at r=7.95000105e+00 (|T^5| = 3.15316587e+01) ----------------------------------------------------------------------------------------------------- DIMER B--Cs ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.29000361e+00 -1.11075497e+00 33 66 none Cutoff separation: 1.17242050e+01 -7.70645483e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -7.70645483e-13 yes 1st-Deriv 5.55400221e-04 ** NO ** 2nd-Deriv -3.31465849e-04 ** NO ** 3rd-Deriv 2.26021428e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.64500,11.72420] at 1008 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BCs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BCs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BCs.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BCs.dat") ==> Suspected discontinuity encountered at r=1.66500180e+00 (|T^5| = 3.18561844e+00) ==> Suspected discontinuity encountered at r=1.67500180e+00 (|T^5| = 2.84405601e+00) ==> Suspected discontinuity encountered at r=1.68500180e+00 (|T^5| = 2.51528659e+00) ==> Suspected discontinuity encountered at r=1.69500180e+00 (|T^5| = 2.23631671e+00) ==> Suspected discontinuity encountered at r=1.70500180e+00 (|T^5| = 2.01225905e+00) ==> Suspected discontinuity encountered at r=1.71500180e+00 (|T^5| = 1.77094426e+00) ==> Suspected discontinuity encountered at r=1.72500180e+00 (|T^5| = 1.54686520e+00) ==> Suspected discontinuity encountered at r=1.73500180e+00 (|T^5| = 1.43266433e+00) ==> Suspected discontinuity encountered at r=1.74500180e+00 (|T^5| = 1.24649662e+00) ==> Suspected discontinuity encountered at r=1.75500180e+00 (|T^5| = 1.12473714e+00) ----------------------------------------------------------------------------------------------------- DIMER B--Cu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.16999975e+00 -2.46061753e+00 31 62 none Cutoff separation: 7.73300001e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.86534525e-03 ** NO ** 2nd-Deriv -1.68787263e-03 ** NO ** 3rd-Deriv 1.74376757e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.08500,7.73300] at 665 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BCu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BCu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BCu.dat") ==> Suspected discontinuity encountered at r=1.10499988e+00 (|T^5| = 9.93800556e+00) ==> Suspected discontinuity encountered at r=1.11499988e+00 (|T^5| = 8.37959396e+00) ==> Suspected discontinuity encountered at r=1.12499988e+00 (|T^5| = 7.07625471e+00) ==> Suspected discontinuity encountered at r=1.13499988e+00 (|T^5| = 5.98454153e+00) ==> Suspected discontinuity encountered at r=1.14499988e+00 (|T^5| = 5.06867233e+00) ==> Suspected discontinuity encountered at r=1.15499988e+00 (|T^5| = 4.29913644e+00) ==> Suspected discontinuity encountered at r=1.16499988e+00 (|T^5| = 3.65157227e+00) ==> Suspected discontinuity encountered at r=1.17499988e+00 (|T^5| = 3.10587681e+00) ==> Suspected discontinuity encountered at r=1.18499988e+00 (|T^5| = 2.64532870e+00) ==> Suspected discontinuity encountered at r=1.19499988e+00 (|T^5| = 2.25608361e+00) ==> Suspected discontinuity encountered at r=1.20499988e+00 (|T^5| = 1.92668237e+00) ==> Suspected discontinuity encountered at r=1.21499988e+00 (|T^5| = 1.64747265e+00) ==> Suspected discontinuity encountered at r=1.22499988e+00 (|T^5| = 1.41056080e+00) ==> Suspected discontinuity encountered at r=1.23499988e+00 (|T^5| = 1.20920701e+00) ==> Suspected discontinuity encountered at r=1.24499988e+00 (|T^5| = 1.03788724e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BCu.dat") ==> Suspected discontinuity encountered at r=1.10499988e+00 (|T^5| = 1.70257313e+02) ==> Suspected discontinuity encountered at r=1.11499988e+00 (|T^5| = 1.42319980e+02) ==> Suspected discontinuity encountered at r=1.12499988e+00 (|T^5| = 1.19083715e+02) ==> Suspected discontinuity encountered at r=1.13499988e+00 (|T^5| = 9.98414638e+01) ==> Suspected discontinuity encountered at r=1.14499988e+00 (|T^5| = 8.38477112e+01) ==> Suspected discontinuity encountered at r=1.15499988e+00 (|T^5| = 7.04616782e+01) ==> Suspected discontinuity encountered at r=1.16499988e+00 (|T^5| = 5.93811042e+01) ==> Suspected discontinuity encountered at r=1.17499988e+00 (|T^5| = 5.00516804e+01) ==> Suspected discontinuity encountered at r=1.18499988e+00 (|T^5| = 4.22798717e+01) ==> Suspected discontinuity encountered at r=1.19499988e+00 (|T^5| = 3.57657468e+01) ==> Suspected discontinuity encountered at r=1.20499988e+00 (|T^5| = 3.02777248e+01) ==> Suspected discontinuity encountered at r=1.21499988e+00 (|T^5| = 2.56954342e+01) ==> Suspected discontinuity encountered at r=1.22499988e+00 (|T^5| = 2.18010263e+01) ==> Suspected discontinuity encountered at r=1.23499988e+00 (|T^5| = 1.85595162e+01) ==> Suspected discontinuity encountered at r=1.24499988e+00 (|T^5| = 1.57892137e+01) ==> Suspected discontinuity encountered at r=1.25499988e+00 (|T^5| = 1.34622683e+01) ==> Suspected discontinuity encountered at r=1.26499988e+00 (|T^5| = 1.15009622e+01) ==> Suspected discontinuity encountered at r=1.27499988e+00 (|T^5| = 9.81899284e+00) ==> Suspected discontinuity encountered at r=1.28499988e+00 (|T^5| = 8.40923974e+00) ==> Suspected discontinuity encountered at r=1.29499988e+00 (|T^5| = 7.20137087e+00) ==> Suspected discontinuity encountered at r=1.30499988e+00 (|T^5| = 6.17725836e+00) ==> Suspected discontinuity encountered at r=1.31499988e+00 (|T^5| = 5.30966706e+00) ==> Suspected discontinuity encountered at r=1.32499988e+00 (|T^5| = 4.55763494e+00) ==> Suspected discontinuity encountered at r=1.33499988e+00 (|T^5| = 3.92900238e+00) ==> Suspected discontinuity encountered at r=1.34499988e+00 (|T^5| = 3.38095929e+00) ==> Suspected discontinuity encountered at r=1.35499988e+00 (|T^5| = 2.92105113e+00) ==> Suspected discontinuity encountered at r=1.36499988e+00 (|T^5| = 2.51865398e+00) ==> Suspected discontinuity encountered at r=1.37499988e+00 (|T^5| = 2.17972052e+00) ==> Suspected discontinuity encountered at r=1.38499988e+00 (|T^5| = 1.88552067e+00) ==> Suspected discontinuity encountered at r=1.39499988e+00 (|T^5| = 1.63216258e+00) ==> Suspected discontinuity encountered at r=1.40499988e+00 (|T^5| = 1.41904630e+00) ==> Suspected discontinuity encountered at r=1.41499988e+00 (|T^5| = 1.22670190e+00) ==> Suspected discontinuity encountered at r=1.42499988e+00 (|T^5| = 1.07067422e+00) ----------------------------------------------------------------------------------------------------- DIMER B--Db ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.34000224e+00 -3.26643574e+00 32 64 none Cutoff separation: 8.33880501e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.29634994e-03 ** NO ** 2nd-Deriv -1.92692229e-03 ** NO ** 3rd-Deriv 1.84596776e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.17000,8.33881] at 717 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BDb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BDb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BDb.dat") ==> Suspected discontinuity encountered at r=1.19000112e+00 (|T^5| = 8.01983212e+00) ==> Suspected discontinuity encountered at r=1.20000112e+00 (|T^5| = 6.84451425e+00) ==> Suspected discontinuity encountered at r=1.21000112e+00 (|T^5| = 5.84905896e+00) ==> Suspected discontinuity encountered at r=1.22000112e+00 (|T^5| = 5.00486901e+00) ==> Suspected discontinuity encountered at r=1.23000112e+00 (|T^5| = 4.28791009e+00) ==> Suspected discontinuity encountered at r=1.24000112e+00 (|T^5| = 3.67823880e+00) ==> Suspected discontinuity encountered at r=1.25000112e+00 (|T^5| = 3.15914652e+00) ==> Suspected discontinuity encountered at r=1.26000112e+00 (|T^5| = 2.71655381e+00) ==> Suspected discontinuity encountered at r=1.27000112e+00 (|T^5| = 2.33877214e+00) ==> Suspected discontinuity encountered at r=1.28000112e+00 (|T^5| = 2.01585059e+00) ==> Suspected discontinuity encountered at r=1.29000112e+00 (|T^5| = 1.73955035e+00) ==> Suspected discontinuity encountered at r=1.30000112e+00 (|T^5| = 1.50278038e+00) ==> Suspected discontinuity encountered at r=1.31000112e+00 (|T^5| = 1.29972326e+00) ==> Suspected discontinuity encountered at r=1.32000112e+00 (|T^5| = 1.12531400e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BDb.dat") ==> Suspected discontinuity encountered at r=1.19000112e+00 (|T^5| = 1.27667386e+02) ==> Suspected discontinuity encountered at r=1.20000112e+00 (|T^5| = 1.07942479e+02) ==> Suspected discontinuity encountered at r=1.21000112e+00 (|T^5| = 9.16262159e+01) ==> Suspected discontinuity encountered at r=1.22000112e+00 (|T^5| = 7.76478141e+01) ==> Suspected discontinuity encountered at r=1.23000112e+00 (|T^5| = 6.60497259e+01) ==> Suspected discontinuity encountered at r=1.24000112e+00 (|T^5| = 5.61766976e+01) ==> Suspected discontinuity encountered at r=1.25000112e+00 (|T^5| = 4.78781320e+01) ==> Suspected discontinuity encountered at r=1.26000112e+00 (|T^5| = 4.08301633e+01) ==> Suspected discontinuity encountered at r=1.27000112e+00 (|T^5| = 3.48993010e+01) ==> Suspected discontinuity encountered at r=1.28000112e+00 (|T^5| = 2.98286234e+01) ==> Suspected discontinuity encountered at r=1.29000112e+00 (|T^5| = 2.55435326e+01) ==> Suspected discontinuity encountered at r=1.30000112e+00 (|T^5| = 2.19025261e+01) ==> Suspected discontinuity encountered at r=1.31000112e+00 (|T^5| = 1.88055173e+01) ==> Suspected discontinuity encountered at r=1.32000112e+00 (|T^5| = 1.61412457e+01) ==> Suspected discontinuity encountered at r=1.33000112e+00 (|T^5| = 1.39078448e+01) ==> Suspected discontinuity encountered at r=1.34000112e+00 (|T^5| = 1.19594173e+01) ==> Suspected discontinuity encountered at r=1.35000112e+00 (|T^5| = 1.03204760e+01) ==> Suspected discontinuity encountered at r=1.36000112e+00 (|T^5| = 8.90826996e+00) ==> Suspected discontinuity encountered at r=1.37000112e+00 (|T^5| = 7.69533164e+00) ==> Suspected discontinuity encountered at r=1.38000112e+00 (|T^5| = 6.65298372e+00) ==> Suspected discontinuity encountered at r=1.39000112e+00 (|T^5| = 5.76666261e+00) ==> Suspected discontinuity encountered at r=1.40000112e+00 (|T^5| = 4.99813616e+00) ==> Suspected discontinuity encountered at r=1.41000112e+00 (|T^5| = 4.32842535e+00) ==> Suspected discontinuity encountered at r=1.42000112e+00 (|T^5| = 3.76929795e+00) ==> Suspected discontinuity encountered at r=1.43000112e+00 (|T^5| = 3.26975773e+00) ==> Suspected discontinuity encountered at r=1.44000112e+00 (|T^5| = 2.85118167e+00) ==> Suspected discontinuity encountered at r=1.45000112e+00 (|T^5| = 2.47712556e+00) ==> Suspected discontinuity encountered at r=1.46000112e+00 (|T^5| = 2.16570743e+00) ==> Suspected discontinuity encountered at r=1.47000112e+00 (|T^5| = 1.88495573e+00) ==> Suspected discontinuity encountered at r=1.48000112e+00 (|T^5| = 1.65176437e+00) ==> Suspected discontinuity encountered at r=1.49000112e+00 (|T^5| = 1.43756014e+00) ==> Suspected discontinuity encountered at r=1.50000112e+00 (|T^5| = 1.26388570e+00) ==> Suspected discontinuity encountered at r=1.51000112e+00 (|T^5| = 1.10442616e+00) ----------------------------------------------------------------------------------------------------- DIMER B--Ds ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.13000082e+00 -2.89287549e+00 31 62 none Cutoff separation: 7.59045500e+00 -8.92632973e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -8.92632973e-12 yes 1st-Deriv 2.23422576e-03 ** NO ** 2nd-Deriv -2.05956448e-03 ** NO ** 3rd-Deriv 2.16921118e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.06500,7.59045] at 653 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BDs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BDs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BDs.dat") ==> Suspected discontinuity encountered at r=1.08500041e+00 (|T^5| = 1.32056142e+01) ==> Suspected discontinuity encountered at r=1.09500041e+00 (|T^5| = 1.11000930e+01) ==> Suspected discontinuity encountered at r=1.10500041e+00 (|T^5| = 9.34492618e+00) ==> Suspected discontinuity encountered at r=1.11500041e+00 (|T^5| = 7.87947465e+00) ==> Suspected discontinuity encountered at r=1.12500041e+00 (|T^5| = 6.65389810e+00) ==> Suspected discontinuity encountered at r=1.13500041e+00 (|T^5| = 5.62729322e+00) ==> Suspected discontinuity encountered at r=1.14500041e+00 (|T^5| = 4.76608617e+00) ==> Suspected discontinuity encountered at r=1.15500041e+00 (|T^5| = 4.04242746e+00) ==> Suspected discontinuity encountered at r=1.16500041e+00 (|T^5| = 3.43354289e+00) ==> Suspected discontinuity encountered at r=1.17500041e+00 (|T^5| = 2.92038703e+00) ==> Suspected discontinuity encountered at r=1.18500041e+00 (|T^5| = 2.48732764e+00) ==> Suspected discontinuity encountered at r=1.19500041e+00 (|T^5| = 2.12131893e+00) ==> Suspected discontinuity encountered at r=1.20500041e+00 (|T^5| = 1.81156747e+00) ==> Suspected discontinuity encountered at r=1.21500041e+00 (|T^5| = 1.54905009e+00) ==> Suspected discontinuity encountered at r=1.22500041e+00 (|T^5| = 1.32624496e+00) ==> Suspected discontinuity encountered at r=1.23500041e+00 (|T^5| = 1.13695023e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BDs.dat") ==> Suspected discontinuity encountered at r=1.08500041e+00 (|T^5| = 2.30444053e+02) ==> Suspected discontinuity encountered at r=1.09500041e+00 (|T^5| = 1.91918370e+02) ==> Suspected discontinuity encountered at r=1.10500041e+00 (|T^5| = 1.60113492e+02) ==> Suspected discontinuity encountered at r=1.11500041e+00 (|T^5| = 1.33809524e+02) ==> Suspected discontinuity encountered at r=1.12500041e+00 (|T^5| = 1.12013676e+02) ==> Suspected discontinuity encountered at r=1.13500041e+00 (|T^5| = 9.38600725e+01) ==> Suspected discontinuity encountered at r=1.14500041e+00 (|T^5| = 7.88416647e+01) ==> Suspected discontinuity encountered at r=1.15500041e+00 (|T^5| = 6.62802799e+01) ==> Suspected discontinuity encountered at r=1.16500041e+00 (|T^5| = 5.58233020e+01) ==> Suspected discontinuity encountered at r=1.17500041e+00 (|T^5| = 4.70578692e+01) ==> Suspected discontinuity encountered at r=1.18500041e+00 (|T^5| = 3.97748015e+01) ==> Suspected discontinuity encountered at r=1.19500041e+00 (|T^5| = 3.36176411e+01) ==> Suspected discontinuity encountered at r=1.20500041e+00 (|T^5| = 2.84764018e+01) ==> Suspected discontinuity encountered at r=1.21500041e+00 (|T^5| = 2.41533437e+01) ==> Suspected discontinuity encountered at r=1.22500041e+00 (|T^5| = 2.05137007e+01) ==> Suspected discontinuity encountered at r=1.23500041e+00 (|T^5| = 1.74389958e+01) ==> Suspected discontinuity encountered at r=1.24500041e+00 (|T^5| = 1.48488351e+01) ==> Suspected discontinuity encountered at r=1.25500041e+00 (|T^5| = 1.26642389e+01) ==> Suspected discontinuity encountered at r=1.26500041e+00 (|T^5| = 1.08062309e+01) ==> Suspected discontinuity encountered at r=1.27500041e+00 (|T^5| = 9.23732734e+00) ==> Suspected discontinuity encountered at r=1.28500041e+00 (|T^5| = 7.90381533e+00) ==> Suspected discontinuity encountered at r=1.29500041e+00 (|T^5| = 6.77516781e+00) ==> Suspected discontinuity encountered at r=1.30500041e+00 (|T^5| = 5.80550596e+00) ==> Suspected discontinuity encountered at r=1.31500041e+00 (|T^5| = 4.99032355e+00) ==> Suspected discontinuity encountered at r=1.32500041e+00 (|T^5| = 4.28852093e+00) ==> Suspected discontinuity encountered at r=1.33500041e+00 (|T^5| = 3.69189748e+00) ==> Suspected discontinuity encountered at r=1.34500041e+00 (|T^5| = 3.18224729e+00) ==> Suspected discontinuity encountered at r=1.35500041e+00 (|T^5| = 2.74129966e+00) ==> Suspected discontinuity encountered at r=1.36500041e+00 (|T^5| = 2.37161708e+00) ==> Suspected discontinuity encountered at r=1.37500041e+00 (|T^5| = 2.04850373e+00) ==> Suspected discontinuity encountered at r=1.38500041e+00 (|T^5| = 1.77158780e+00) ==> Suspected discontinuity encountered at r=1.39500041e+00 (|T^5| = 1.53670190e+00) ==> Suspected discontinuity encountered at r=1.40500041e+00 (|T^5| = 1.33128433e+00) ==> Suspected discontinuity encountered at r=1.41500041e+00 (|T^5| = 1.15590032e+00) ==> Suspected discontinuity encountered at r=1.42500041e+00 (|T^5| = 1.00448267e+00) ----------------------------------------------------------------------------------------------------- DIMER B--Dy ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.77000062e+00 -1.42948171e+00 32 64 none Cutoff separation: 9.87115499e+00 -6.42522667e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -6.42522667e-12 yes 1st-Deriv 8.48936793e-04 ** NO ** 2nd-Deriv -6.01760301e-04 ** NO ** 3rd-Deriv 4.87359908e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.38500,9.87115] at 849 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BDy.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BDy.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BDy.dat") ==> Suspected discontinuity encountered at r=1.40500031e+00 (|T^5| = 1.14442946e+00) ==> Suspected discontinuity encountered at r=1.41500031e+00 (|T^5| = 1.00054922e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BDy.dat") ==> Suspected discontinuity encountered at r=1.40500031e+00 (|T^5| = 1.54564116e+01) ==> Suspected discontinuity encountered at r=1.41500031e+00 (|T^5| = 1.33774589e+01) ==> Suspected discontinuity encountered at r=1.42500031e+00 (|T^5| = 1.16481824e+01) ==> Suspected discontinuity encountered at r=1.43500031e+00 (|T^5| = 1.01302115e+01) ==> Suspected discontinuity encountered at r=1.44500031e+00 (|T^5| = 8.81109306e+00) ==> Suspected discontinuity encountered at r=1.45500031e+00 (|T^5| = 7.68974930e+00) ==> Suspected discontinuity encountered at r=1.46500031e+00 (|T^5| = 6.69023633e+00) ==> Suspected discontinuity encountered at r=1.47500031e+00 (|T^5| = 5.86887946e+00) ==> Suspected discontinuity encountered at r=1.48500031e+00 (|T^5| = 5.10312279e+00) ==> Suspected discontinuity encountered at r=1.49500031e+00 (|T^5| = 4.47629665e+00) ==> Suspected discontinuity encountered at r=1.50500031e+00 (|T^5| = 3.91685527e+00) ==> Suspected discontinuity encountered at r=1.51500031e+00 (|T^5| = 3.43368274e+00) ==> Suspected discontinuity encountered at r=1.52500031e+00 (|T^5| = 3.00567094e+00) ==> Suspected discontinuity encountered at r=1.53500031e+00 (|T^5| = 2.64631488e+00) ==> Suspected discontinuity encountered at r=1.54500031e+00 (|T^5| = 2.31641673e+00) ==> Suspected discontinuity encountered at r=1.55500031e+00 (|T^5| = 2.04594443e+00) ==> Suspected discontinuity encountered at r=1.56500031e+00 (|T^5| = 1.78941179e+00) ==> Suspected discontinuity encountered at r=1.57500031e+00 (|T^5| = 1.58751137e+00) ==> Suspected discontinuity encountered at r=1.58500031e+00 (|T^5| = 1.38931748e+00) ==> Suspected discontinuity encountered at r=1.59500031e+00 (|T^5| = 1.23128706e+00) ==> Suspected discontinuity encountered at r=1.60500031e+00 (|T^5| = 1.08515511e+00) ----------------------------------------------------------------------------------------------------- DIMER B--Er ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.74000282e+00 -1.47907501e+00 32 64 none Cutoff separation: 9.76425500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 8.88005607e-04 ** NO ** 2nd-Deriv -6.36360416e-04 ** NO ** 3rd-Deriv 5.20886308e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.37000,9.76426] at 840 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BEr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BEr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BEr.dat") ==> Suspected discontinuity encountered at r=1.39000141e+00 (|T^5| = 1.27333791e+00) ==> Suspected discontinuity encountered at r=1.40000141e+00 (|T^5| = 1.11162065e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BEr.dat") ==> Suspected discontinuity encountered at r=1.39000141e+00 (|T^5| = 1.73564542e+01) ==> Suspected discontinuity encountered at r=1.40000141e+00 (|T^5| = 1.50446299e+01) ==> Suspected discontinuity encountered at r=1.41000141e+00 (|T^5| = 1.30573191e+01) ==> Suspected discontinuity encountered at r=1.42000141e+00 (|T^5| = 1.13317110e+01) ==> Suspected discontinuity encountered at r=1.43000141e+00 (|T^5| = 9.86369319e+00) ==> Suspected discontinuity encountered at r=1.44000141e+00 (|T^5| = 8.56468137e+00) ==> Suspected discontinuity encountered at r=1.45000141e+00 (|T^5| = 7.48601875e+00) ==> Suspected discontinuity encountered at r=1.46000141e+00 (|T^5| = 6.50619373e+00) ==> Suspected discontinuity encountered at r=1.47000141e+00 (|T^5| = 5.68669186e+00) ==> Suspected discontinuity encountered at r=1.48000141e+00 (|T^5| = 4.97019093e+00) ==> Suspected discontinuity encountered at r=1.49000141e+00 (|T^5| = 4.33917717e+00) ==> Suspected discontinuity encountered at r=1.50000141e+00 (|T^5| = 3.79633246e+00) ==> Suspected discontinuity encountered at r=1.51000141e+00 (|T^5| = 3.33728184e+00) ==> Suspected discontinuity encountered at r=1.52000141e+00 (|T^5| = 2.90731328e+00) ==> Suspected discontinuity encountered at r=1.53000141e+00 (|T^5| = 2.56800715e+00) ==> Suspected discontinuity encountered at r=1.54000141e+00 (|T^5| = 2.24365781e+00) ==> Suspected discontinuity encountered at r=1.55000141e+00 (|T^5| = 1.97523421e+00) ==> Suspected discontinuity encountered at r=1.56000141e+00 (|T^5| = 1.74098062e+00) ==> Suspected discontinuity encountered at r=1.57000141e+00 (|T^5| = 1.52700653e+00) ==> Suspected discontinuity encountered at r=1.58000141e+00 (|T^5| = 1.34641430e+00) ==> Suspected discontinuity encountered at r=1.59000141e+00 (|T^5| = 1.19270797e+00) ==> Suspected discontinuity encountered at r=1.60000141e+00 (|T^5| = 1.04407224e+00) ----------------------------------------------------------------------------------------------------- DIMER B--Es ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.50000360e+00 -1.35612543e+00 32 64 none Cutoff separation: 8.90900501e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 8.92343886e-04 ** NO ** 2nd-Deriv -7.00862732e-04 ** NO ** 3rd-Deriv 6.28431307e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.25000,8.90901] at 766 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BEs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BEs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BEs.dat") ==> Suspected discontinuity encountered at r=1.27000180e+00 (|T^5| = 2.14825741e+00) ==> Suspected discontinuity encountered at r=1.28000180e+00 (|T^5| = 1.85168862e+00) ==> Suspected discontinuity encountered at r=1.29000180e+00 (|T^5| = 1.59790094e+00) ==> Suspected discontinuity encountered at r=1.30000180e+00 (|T^5| = 1.38047305e+00) ==> Suspected discontinuity encountered at r=1.31000180e+00 (|T^5| = 1.19393993e+00) ==> Suspected discontinuity encountered at r=1.32000180e+00 (|T^5| = 1.03376791e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BEs.dat") ==> Suspected discontinuity encountered at r=1.27000180e+00 (|T^5| = 3.20545951e+01) ==> Suspected discontinuity encountered at r=1.28000180e+00 (|T^5| = 2.73963560e+01) ==> Suspected discontinuity encountered at r=1.29000180e+00 (|T^5| = 2.34619361e+01) ==> Suspected discontinuity encountered at r=1.30000180e+00 (|T^5| = 2.01124904e+01) ==> Suspected discontinuity encountered at r=1.31000180e+00 (|T^5| = 1.72738999e+01) ==> Suspected discontinuity encountered at r=1.32000180e+00 (|T^5| = 1.48330329e+01) ==> Suspected discontinuity encountered at r=1.33000180e+00 (|T^5| = 1.27597308e+01) ==> Suspected discontinuity encountered at r=1.34000180e+00 (|T^5| = 1.09953944e+01) ==> Suspected discontinuity encountered at r=1.35000180e+00 (|T^5| = 9.48046734e+00) ==> Suspected discontinuity encountered at r=1.36000180e+00 (|T^5| = 8.17429689e+00) ==> Suspected discontinuity encountered at r=1.37000180e+00 (|T^5| = 7.07663789e+00) ==> Suspected discontinuity encountered at r=1.38000180e+00 (|T^5| = 6.10921383e+00) ==> Suspected discontinuity encountered at r=1.39000180e+00 (|T^5| = 5.29755291e+00) ==> Suspected discontinuity encountered at r=1.40000180e+00 (|T^5| = 4.58686098e+00) ==> Suspected discontinuity encountered at r=1.41000180e+00 (|T^5| = 3.98206468e+00) ==> Suspected discontinuity encountered at r=1.42000180e+00 (|T^5| = 3.46139552e+00) ==> Suspected discontinuity encountered at r=1.43000180e+00 (|T^5| = 3.00347074e+00) ==> Suspected discontinuity encountered at r=1.44000180e+00 (|T^5| = 2.61706339e+00) ==> Suspected discontinuity encountered at r=1.45000180e+00 (|T^5| = 2.27984934e+00) ==> Suspected discontinuity encountered at r=1.46000180e+00 (|T^5| = 1.98808389e+00) ==> Suspected discontinuity encountered at r=1.47000180e+00 (|T^5| = 1.73061507e+00) ==> Suspected discontinuity encountered at r=1.48000180e+00 (|T^5| = 1.51882211e+00) ==> Suspected discontinuity encountered at r=1.49000180e+00 (|T^5| = 1.32163580e+00) ==> Suspected discontinuity encountered at r=1.50000180e+00 (|T^5| = 1.16135342e+00) ==> Suspected discontinuity encountered at r=1.51000180e+00 (|T^5| = 1.01160197e+00) ----------------------------------------------------------------------------------------------------- DIMER B--Eu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.83000183e+00 -1.12831291e+00 34 68 none Cutoff separation: 1.00849550e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 6.55881568e-04 ** NO ** 2nd-Deriv -4.55061065e-04 ** NO ** 3rd-Deriv 3.60681156e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.41500,10.08496] at 867 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BEu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BEu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BEu.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BEu.dat") ==> Suspected discontinuity encountered at r=1.43500092e+00 (|T^5| = 1.03487103e+01) ==> Suspected discontinuity encountered at r=1.44500092e+00 (|T^5| = 8.99101626e+00) ==> Suspected discontinuity encountered at r=1.45500092e+00 (|T^5| = 7.84727144e+00) ==> Suspected discontinuity encountered at r=1.46500092e+00 (|T^5| = 6.84750405e+00) ==> Suspected discontinuity encountered at r=1.47500092e+00 (|T^5| = 5.96513117e+00) ==> Suspected discontinuity encountered at r=1.48500092e+00 (|T^5| = 5.23003053e+00) ==> Suspected discontinuity encountered at r=1.49500092e+00 (|T^5| = 4.56029659e+00) ==> Suspected discontinuity encountered at r=1.50500092e+00 (|T^5| = 4.00405635e+00) ==> Suspected discontinuity encountered at r=1.51500092e+00 (|T^5| = 3.49676538e+00) ==> Suspected discontinuity encountered at r=1.52500092e+00 (|T^5| = 3.08078447e+00) ==> Suspected discontinuity encountered at r=1.53500092e+00 (|T^5| = 2.68841315e+00) ==> Suspected discontinuity encountered at r=1.54500092e+00 (|T^5| = 2.37808153e+00) ==> Suspected discontinuity encountered at r=1.55500092e+00 (|T^5| = 2.07466567e+00) ==> Suspected discontinuity encountered at r=1.56500092e+00 (|T^5| = 1.84162523e+00) ==> Suspected discontinuity encountered at r=1.57500092e+00 (|T^5| = 1.60768042e+00) ==> Suspected discontinuity encountered at r=1.58500092e+00 (|T^5| = 1.42637638e+00) ==> Suspected discontinuity encountered at r=1.59500092e+00 (|T^5| = 1.25313070e+00) ==> Suspected discontinuity encountered at r=1.60500092e+00 (|T^5| = 1.11167788e+00) ----------------------------------------------------------------------------------------------------- DIMER B--F ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.41999868e+00 -2.18071397e+00 28 56 none Cutoff separation: 5.06030499e+00 -1.40609759e-11 26 28 none C u t o f f S m o o t h n e s s value continuous Energy -1.40609759e-11 yes 1st-Deriv 2.52628790e-03 ** NO ** 2nd-Deriv -3.49319073e-03 ** NO ** 3rd-Deriv 5.51873906e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [0.71000,5.06030] at 436 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BF.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BF.dat") ==> Suspected discontinuity encountered at r=7.29999338e-01 (|T^5| = 5.62644341e+00) ==> Suspected discontinuity encountered at r=7.39999338e-01 (|T^5| = 4.40946943e+00) ==> Suspected discontinuity encountered at r=7.49999338e-01 (|T^5| = 3.46696729e+00) ==> Suspected discontinuity encountered at r=7.59999338e-01 (|T^5| = 2.73455452e+00) ==> Suspected discontinuity encountered at r=7.69999338e-01 (|T^5| = 2.16351910e+00) ==> Suspected discontinuity encountered at r=7.79999338e-01 (|T^5| = 1.71687009e+00) ==> Suspected discontinuity encountered at r=7.89999338e-01 (|T^5| = 1.36641696e+00) ==> Suspected discontinuity encountered at r=7.99999338e-01 (|T^5| = 1.09060119e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BF.dat") ==> Suspected discontinuity encountered at r=7.29999338e-01 (|T^5| = 1.38052088e+02) ==> Suspected discontinuity encountered at r=7.39999338e-01 (|T^5| = 1.06740035e+02) ==> Suspected discontinuity encountered at r=7.49999338e-01 (|T^5| = 8.28138902e+01) ==> Suspected discontinuity encountered at r=7.59999338e-01 (|T^5| = 6.44659265e+01) ==> Suspected discontinuity encountered at r=7.69999338e-01 (|T^5| = 5.03467032e+01) ==> Suspected discontinuity encountered at r=7.79999338e-01 (|T^5| = 3.94446786e+01) ==> Suspected discontinuity encountered at r=7.89999338e-01 (|T^5| = 3.09989945e+01) ==> Suspected discontinuity encountered at r=7.99999338e-01 (|T^5| = 2.44351339e+01) ==> Suspected discontinuity encountered at r=8.09999338e-01 (|T^5| = 1.93177339e+01) ==> Suspected discontinuity encountered at r=8.19999338e-01 (|T^5| = 1.53158883e+01) ==> Suspected discontinuity encountered at r=8.29999338e-01 (|T^5| = 1.21770121e+01) ==> Suspected discontinuity encountered at r=8.39999338e-01 (|T^5| = 9.70786103e+00) ==> Suspected discontinuity encountered at r=8.49999338e-01 (|T^5| = 7.76000907e+00) ==> Suspected discontinuity encountered at r=8.59999338e-01 (|T^5| = 6.21912144e+00) ==> Suspected discontinuity encountered at r=8.69999338e-01 (|T^5| = 4.99687536e+00) ==> Suspected discontinuity encountered at r=8.79999338e-01 (|T^5| = 4.02479875e+00) ==> Suspected discontinuity encountered at r=8.89999338e-01 (|T^5| = 3.24969362e+00) ==> Suspected discontinuity encountered at r=8.99999338e-01 (|T^5| = 2.63007892e+00) ==> Suspected discontinuity encountered at r=9.09999338e-01 (|T^5| = 2.13353727e+00) ==> Suspected discontinuity encountered at r=9.19999338e-01 (|T^5| = 1.73466340e+00) ==> Suspected discontinuity encountered at r=9.29999338e-01 (|T^5| = 1.41348511e+00) ==> Suspected discontinuity encountered at r=9.39999338e-01 (|T^5| = 1.15427218e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BF.dat") ==> Suspected discontinuity encountered at r=7.29999338e-01 (|T^5| = 3.57555620e+03) ==> Suspected discontinuity encountered at r=7.39999338e-01 (|T^5| = 2.72745058e+03) ==> Suspected discontinuity encountered at r=7.49999338e-01 (|T^5| = 2.08797035e+03) ==> Suspected discontinuity encountered at r=7.59999338e-01 (|T^5| = 1.60416686e+03) ==> Suspected discontinuity encountered at r=7.69999338e-01 (|T^5| = 1.23660167e+03) ==> Suspected discontinuity encountered at r=7.79999338e-01 (|T^5| = 9.56508345e+02) ==> Suspected discontinuity encountered at r=7.89999338e-01 (|T^5| = 7.42242108e+02) ==> Suspected discontinuity encountered at r=7.99999338e-01 (|T^5| = 5.77808368e+02) ==> Suspected discontinuity encountered at r=8.09999338e-01 (|T^5| = 4.51205633e+02) ==> Suspected discontinuity encountered at r=8.19999338e-01 (|T^5| = 3.53392741e+02) ==> Suspected discontinuity encountered at r=8.29999338e-01 (|T^5| = 2.77614259e+02) ==> Suspected discontinuity encountered at r=8.39999338e-01 (|T^5| = 2.18701601e+02) ==> Suspected discontinuity encountered at r=8.49999338e-01 (|T^5| = 1.72780325e+02) ==> Suspected discontinuity encountered at r=8.59999338e-01 (|T^5| = 1.36876908e+02) ==> Suspected discontinuity encountered at r=8.69999338e-01 (|T^5| = 1.08719828e+02) ==> Suspected discontinuity encountered at r=8.79999338e-01 (|T^5| = 8.65844896e+01) ==> Suspected discontinuity encountered at r=8.89999338e-01 (|T^5| = 6.91333183e+01) ==> Suspected discontinuity encountered at r=8.99999338e-01 (|T^5| = 5.53322394e+01) ==> Suspected discontinuity encountered at r=9.09999338e-01 (|T^5| = 4.44002650e+01) ==> Suspected discontinuity encountered at r=9.19999338e-01 (|T^5| = 3.57102661e+01) ==> Suspected discontinuity encountered at r=9.29999338e-01 (|T^5| = 2.87896131e+01) ==> Suspected discontinuity encountered at r=9.39999338e-01 (|T^5| = 2.32603086e+01) ==> Suspected discontinuity encountered at r=9.49999338e-01 (|T^5| = 1.88404807e+01) ==> Suspected discontinuity encountered at r=9.59999338e-01 (|T^5| = 1.52880138e+01) ==> Suspected discontinuity encountered at r=9.69999338e-01 (|T^5| = 1.24361622e+01) ==> Suspected discontinuity encountered at r=9.79999338e-01 (|T^5| = 1.01360600e+01) ==> Suspected discontinuity encountered at r=9.89999338e-01 (|T^5| = 8.27727383e+00) ==> Suspected discontinuity encountered at r=9.99999338e-01 (|T^5| = 6.77575632e+00) ==> Suspected discontinuity encountered at r=1.00999934e+00 (|T^5| = 5.55466502e+00) ==> Suspected discontinuity encountered at r=1.01999934e+00 (|T^5| = 4.56415779e+00) ==> Suspected discontinuity encountered at r=1.02999934e+00 (|T^5| = 3.75704502e+00) ==> Suspected discontinuity encountered at r=1.03999934e+00 (|T^5| = 3.09825314e+00) ==> Suspected discontinuity encountered at r=1.04999934e+00 (|T^5| = 2.55939454e+00) ==> Suspected discontinuity encountered at r=1.05999934e+00 (|T^5| = 2.11868995e+00) ==> Suspected discontinuity encountered at r=1.06999934e+00 (|T^5| = 1.75659632e+00) ==> Suspected discontinuity encountered at r=1.07999934e+00 (|T^5| = 1.45837653e+00) ==> Suspected discontinuity encountered at r=1.08999934e+00 (|T^5| = 1.21401984e+00) ==> Suspected discontinuity encountered at r=1.09999934e+00 (|T^5| = 1.01105492e+00) ==> Suspected discontinuity encountered at r=5.02999934e+00 (|T^5| = 1.56861981e+01) ----------------------------------------------------------------------------------------------------- DIMER B--Fe ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.16999975e+00 -1.87279230e+00 31 62 none Cutoff separation: 7.73300001e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.41972662e-03 ** NO ** 2nd-Deriv -1.28465104e-03 ** NO ** 3rd-Deriv 1.32719305e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.08500,7.73300] at 665 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BFe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BFe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BFe.dat") ==> Suspected discontinuity encountered at r=1.10499988e+00 (|T^5| = 7.56387696e+00) ==> Suspected discontinuity encountered at r=1.11499988e+00 (|T^5| = 6.37776823e+00) ==> Suspected discontinuity encountered at r=1.12499988e+00 (|T^5| = 5.38578297e+00) ==> Suspected discontinuity encountered at r=1.13499988e+00 (|T^5| = 4.55487573e+00) ==> Suspected discontinuity encountered at r=1.14499988e+00 (|T^5| = 3.85779716e+00) ==> Suspected discontinuity encountered at r=1.15499988e+00 (|T^5| = 3.27210470e+00) ==> Suspected discontinuity encountered at r=1.16499988e+00 (|T^5| = 2.77923315e+00) ==> Suspected discontinuity encountered at r=1.17499988e+00 (|T^5| = 2.36390436e+00) ==> Suspected discontinuity encountered at r=1.18499988e+00 (|T^5| = 2.01337722e+00) ==> Suspected discontinuity encountered at r=1.19499988e+00 (|T^5| = 1.71712069e+00) ==> Suspected discontinuity encountered at r=1.20499988e+00 (|T^5| = 1.46640976e+00) ==> Suspected discontinuity encountered at r=1.21499988e+00 (|T^5| = 1.25390284e+00) ==> Suspected discontinuity encountered at r=1.22499988e+00 (|T^5| = 1.07358725e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BFe.dat") ==> Suspected discontinuity encountered at r=1.10499988e+00 (|T^5| = 1.29590292e+02) ==> Suspected discontinuity encountered at r=1.11499988e+00 (|T^5| = 1.08310550e+02) ==> Suspected discontinuity encountered at r=1.12499988e+00 (|T^5| = 9.06429746e+01) ==> Suspected discontinuity encountered at r=1.13499988e+00 (|T^5| = 7.59886367e+01) ==> Suspected discontinuity encountered at r=1.14499988e+00 (|T^5| = 6.38145115e+01) ==> Suspected discontinuity encountered at r=1.15499988e+00 (|T^5| = 5.36313864e+01) ==> Suspected discontinuity encountered at r=1.16499988e+00 (|T^5| = 4.51939181e+01) ==> Suspected discontinuity encountered at r=1.17499988e+00 (|T^5| = 3.80957372e+01) ==> Suspected discontinuity encountered at r=1.18499988e+00 (|T^5| = 3.21783896e+01) ==> Suspected discontinuity encountered at r=1.19499988e+00 (|T^5| = 2.72226501e+01) ==> Suspected discontinuity encountered at r=1.20499988e+00 (|T^5| = 2.30436839e+01) ==> Suspected discontinuity encountered at r=1.21499988e+00 (|T^5| = 1.95573465e+01) ==> Suspected discontinuity encountered at r=1.22499988e+00 (|T^5| = 1.65929943e+01) ==> Suspected discontinuity encountered at r=1.23499988e+00 (|T^5| = 1.41256347e+01) ==> Suspected discontinuity encountered at r=1.24499988e+00 (|T^5| = 1.20170667e+01) ==> Suspected discontinuity encountered at r=1.25499988e+00 (|T^5| = 1.02466935e+01) ==> Suspected discontinuity encountered at r=1.26499988e+00 (|T^5| = 8.75318799e+00) ==> Suspected discontinuity encountered at r=1.27499988e+00 (|T^5| = 7.47314594e+00) ==> Suspected discontinuity encountered at r=1.28499988e+00 (|T^5| = 6.40065663e+00) ==> Suspected discontinuity encountered at r=1.29499988e+00 (|T^5| = 5.48080852e+00) ==> Suspected discontinuity encountered at r=1.30499988e+00 (|T^5| = 4.70152678e+00) ==> Suspected discontinuity encountered at r=1.31499988e+00 (|T^5| = 4.04156165e+00) ==> Suspected discontinuity encountered at r=1.32499988e+00 (|T^5| = 3.46825346e+00) ==> Suspected discontinuity encountered at r=1.33499988e+00 (|T^5| = 2.99084426e+00) ==> Suspected discontinuity encountered at r=1.34499988e+00 (|T^5| = 2.57323011e+00) ==> Suspected discontinuity encountered at r=1.35499988e+00 (|T^5| = 2.22303917e+00) ==> Suspected discontinuity encountered at r=1.36499988e+00 (|T^5| = 1.91705997e+00) ==> Suspected discontinuity encountered at r=1.37499988e+00 (|T^5| = 1.65915314e+00) ==> Suspected discontinuity encountered at r=1.38499988e+00 (|T^5| = 1.43480338e+00) ==> Suspected discontinuity encountered at r=1.39499988e+00 (|T^5| = 1.24232655e+00) ==> Suspected discontinuity encountered at r=1.40499988e+00 (|T^5| = 1.08031726e+00) ----------------------------------------------------------------------------------------------------- DIMER B--Fl ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.28000104e+00 -1.51304399e+00 31 62 none Cutoff separation: 8.12500501e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.09166514e-03 ** NO ** 2nd-Deriv -9.40140613e-04 ** NO ** 3rd-Deriv 9.24445369e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.14000,8.12501] at 699 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BFl.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BFl.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BFl.dat") ==> Suspected discontinuity encountered at r=1.16000052e+00 (|T^5| = 4.41054332e+00) ==> Suspected discontinuity encountered at r=1.17000052e+00 (|T^5| = 3.74892003e+00) ==> Suspected discontinuity encountered at r=1.18000052e+00 (|T^5| = 3.19089077e+00) ==> Suspected discontinuity encountered at r=1.19000052e+00 (|T^5| = 2.71961759e+00) ==> Suspected discontinuity encountered at r=1.20000052e+00 (|T^5| = 2.32101957e+00) ==> Suspected discontinuity encountered at r=1.21000052e+00 (|T^5| = 1.98347152e+00) ==> Suspected discontinuity encountered at r=1.22000052e+00 (|T^5| = 1.69715516e+00) ==> Suspected discontinuity encountered at r=1.23000052e+00 (|T^5| = 1.45403154e+00) ==> Suspected discontinuity encountered at r=1.24000052e+00 (|T^5| = 1.24728164e+00) ==> Suspected discontinuity encountered at r=1.25000052e+00 (|T^5| = 1.07124803e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BFl.dat") ==> Suspected discontinuity encountered at r=1.16000052e+00 (|T^5| = 7.19995128e+01) ==> Suspected discontinuity encountered at r=1.17000052e+00 (|T^5| = 6.06851791e+01) ==> Suspected discontinuity encountered at r=1.18000052e+00 (|T^5| = 5.11980134e+01) ==> Suspected discontinuity encountered at r=1.19000052e+00 (|T^5| = 4.32867746e+01) ==> Suspected discontinuity encountered at r=1.20000052e+00 (|T^5| = 3.66324031e+01) ==> Suspected discontinuity encountered at r=1.21000052e+00 (|T^5| = 3.10447732e+01) ==> Suspected discontinuity encountered at r=1.22000052e+00 (|T^5| = 2.63516269e+01) ==> Suspected discontinuity encountered at r=1.23000052e+00 (|T^5| = 2.23864538e+01) ==> Suspected discontinuity encountered at r=1.24000052e+00 (|T^5| = 1.90602846e+01) ==> Suspected discontinuity encountered at r=1.25000052e+00 (|T^5| = 1.62255834e+01) ==> Suspected discontinuity encountered at r=1.26000052e+00 (|T^5| = 1.38580154e+01) ==> Suspected discontinuity encountered at r=1.27000052e+00 (|T^5| = 1.18238417e+01) ==> Suspected discontinuity encountered at r=1.28000052e+00 (|T^5| = 1.01219704e+01) ==> Suspected discontinuity encountered at r=1.29000052e+00 (|T^5| = 8.65844549e+00) ==> Suspected discontinuity encountered at r=1.30000052e+00 (|T^5| = 7.43069495e+00) ==> Suspected discontinuity encountered at r=1.31000052e+00 (|T^5| = 6.37277326e+00) ==> Suspected discontinuity encountered at r=1.32000052e+00 (|T^5| = 5.47767618e+00) ==> Suspected discontinuity encountered at r=1.33000052e+00 (|T^5| = 4.71135573e+00) ==> Suspected discontinuity encountered at r=1.34000052e+00 (|T^5| = 4.05955825e+00) ==> Suspected discontinuity encountered at r=1.35000052e+00 (|T^5| = 3.49769230e+00) ==> Suspected discontinuity encountered at r=1.36000052e+00 (|T^5| = 3.02100879e+00) ==> Suspected discontinuity encountered at r=1.37000052e+00 (|T^5| = 2.60814634e+00) ==> Suspected discontinuity encountered at r=1.38000052e+00 (|T^5| = 2.25820288e+00) ==> Suspected discontinuity encountered at r=1.39000052e+00 (|T^5| = 1.95444962e+00) ==> Suspected discontinuity encountered at r=1.40000052e+00 (|T^5| = 1.69254946e+00) ==> Suspected discontinuity encountered at r=1.41000052e+00 (|T^5| = 1.47047767e+00) ==> Suspected discontinuity encountered at r=1.42000052e+00 (|T^5| = 1.27706555e+00) ==> Suspected discontinuity encountered at r=1.43000052e+00 (|T^5| = 1.10807226e+00) ----------------------------------------------------------------------------------------------------- DIMER B--Fm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.52000026e+00 -1.40317375e+00 32 64 none Cutoff separation: 8.98025501e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 9.15982860e-04 ** NO ** 2nd-Deriv -7.13715731e-04 ** NO ** 3rd-Deriv 6.34959633e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.26000,8.98026] at 773 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BFm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BFm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BFm.dat") ==> Suspected discontinuity encountered at r=1.28000013e+00 (|T^5| = 2.10827011e+00) ==> Suspected discontinuity encountered at r=1.29000013e+00 (|T^5| = 1.81934365e+00) ==> Suspected discontinuity encountered at r=1.30000013e+00 (|T^5| = 1.57175342e+00) ==> Suspected discontinuity encountered at r=1.31000013e+00 (|T^5| = 1.35941733e+00) ==> Suspected discontinuity encountered at r=1.32000013e+00 (|T^5| = 1.17700195e+00) ==> Suspected discontinuity encountered at r=1.33000013e+00 (|T^5| = 1.02023675e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BFm.dat") ==> Suspected discontinuity encountered at r=1.28000013e+00 (|T^5| = 3.12028204e+01) ==> Suspected discontinuity encountered at r=1.29000013e+00 (|T^5| = 2.67178617e+01) ==> Suspected discontinuity encountered at r=1.30000013e+00 (|T^5| = 2.28996382e+01) ==> Suspected discontinuity encountered at r=1.31000013e+00 (|T^5| = 1.96508273e+01) ==> Suspected discontinuity encountered at r=1.32000013e+00 (|T^5| = 1.69065803e+01) ==> Suspected discontinuity encountered at r=1.33000013e+00 (|T^5| = 1.45193672e+01) ==> Suspected discontinuity encountered at r=1.34000013e+00 (|T^5| = 1.25210652e+01) ==> Suspected discontinuity encountered at r=1.35000013e+00 (|T^5| = 1.07918096e+01) ==> Suspected discontinuity encountered at r=1.36000013e+00 (|T^5| = 9.31506377e+00) ==> Suspected discontinuity encountered at r=1.37000013e+00 (|T^5| = 8.04407929e+00) ==> Suspected discontinuity encountered at r=1.38000013e+00 (|T^5| = 6.96515646e+00) ==> Suspected discontinuity encountered at r=1.39000013e+00 (|T^5| = 6.03177577e+00) ==> Suspected discontinuity encountered at r=1.40000013e+00 (|T^5| = 5.21615043e+00) ==> Suspected discontinuity encountered at r=1.41000013e+00 (|T^5| = 4.54338072e+00) ==> Suspected discontinuity encountered at r=1.42000013e+00 (|T^5| = 3.92907928e+00) ==> Suspected discontinuity encountered at r=1.43000013e+00 (|T^5| = 3.43081986e+00) ==> Suspected discontinuity encountered at r=1.44000013e+00 (|T^5| = 2.97400530e+00) ==> Suspected discontinuity encountered at r=1.45000013e+00 (|T^5| = 2.59618311e+00) ==> Suspected discontinuity encountered at r=1.46000013e+00 (|T^5| = 2.26481102e+00) ==> Suspected discontinuity encountered at r=1.47000013e+00 (|T^5| = 1.97142013e+00) ==> Suspected discontinuity encountered at r=1.48000013e+00 (|T^5| = 1.72487661e+00) ==> Suspected discontinuity encountered at r=1.49000013e+00 (|T^5| = 1.51183695e+00) ==> Suspected discontinuity encountered at r=1.50000013e+00 (|T^5| = 1.31429069e+00) ==> Suspected discontinuity encountered at r=1.51000013e+00 (|T^5| = 1.15958400e+00) ==> Suspected discontinuity encountered at r=1.52000013e+00 (|T^5| = 1.01085691e+00) ==> Suspected discontinuity encountered at r=8.95000013e+00 (|T^5| = 2.27490120e+00) ----------------------------------------------------------------------------------------------------- DIMER B--Fr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.44999936e+00 -1.05375471e+00 33 66 none Cutoff separation: 1.22944050e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 5.02451644e-04 ** NO ** 2nd-Deriv -2.85962042e-04 ** NO ** 3rd-Deriv 1.85898429e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.72500,12.29441] at 1057 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BFr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BFr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BFr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BFr.dat") ==> Suspected discontinuity encountered at r=1.74499968e+00 (|T^5| = 2.11650838e+00) ==> Suspected discontinuity encountered at r=1.75499968e+00 (|T^5| = 1.86085630e+00) ==> Suspected discontinuity encountered at r=1.76499968e+00 (|T^5| = 1.68927874e+00) ==> Suspected discontinuity encountered at r=1.77499968e+00 (|T^5| = 1.48980872e+00) ==> Suspected discontinuity encountered at r=1.78499968e+00 (|T^5| = 1.34495455e+00) ==> Suspected discontinuity encountered at r=1.79499968e+00 (|T^5| = 1.18989114e+00) ==> Suspected discontinuity encountered at r=1.80499968e+00 (|T^5| = 1.07732610e+00) ----------------------------------------------------------------------------------------------------- DIMER B--Ga ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.06999961e+00 -1.77520445e+00 31 62 none Cutoff separation: 7.37664001e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.41075926e-03 ** NO ** 2nd-Deriv -1.33820883e-03 ** NO ** 3rd-Deriv 1.44929259e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.03500,7.37664] at 635 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BGa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BGa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BGa.dat") ==> Suspected discontinuity encountered at r=1.05499981e+00 (|T^5| = 9.77741729e+00) ==> Suspected discontinuity encountered at r=1.06499981e+00 (|T^5| = 8.17833810e+00) ==> Suspected discontinuity encountered at r=1.07499981e+00 (|T^5| = 6.85213824e+00) ==> Suspected discontinuity encountered at r=1.08499981e+00 (|T^5| = 5.75034771e+00) ==> Suspected discontinuity encountered at r=1.09499981e+00 (|T^5| = 4.83348640e+00) ==> Suspected discontinuity encountered at r=1.10499981e+00 (|T^5| = 4.06914144e+00) ==> Suspected discontinuity encountered at r=1.11499981e+00 (|T^5| = 3.43101275e+00) ==> Suspected discontinuity encountered at r=1.12499981e+00 (|T^5| = 2.89730618e+00) ==> Suspected discontinuity encountered at r=1.13499981e+00 (|T^5| = 2.45026968e+00) ==> Suspected discontinuity encountered at r=1.14499981e+00 (|T^5| = 2.07524567e+00) ==> Suspected discontinuity encountered at r=1.15499981e+00 (|T^5| = 1.76014570e+00) ==> Suspected discontinuity encountered at r=1.16499981e+00 (|T^5| = 1.49498783e+00) ==> Suspected discontinuity encountered at r=1.17499981e+00 (|T^5| = 1.27155317e+00) ==> Suspected discontinuity encountered at r=1.18499981e+00 (|T^5| = 1.08297032e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BGa.dat") ==> Suspected discontinuity encountered at r=1.05499981e+00 (|T^5| = 1.75441263e+02) ==> Suspected discontinuity encountered at r=1.06499981e+00 (|T^5| = 1.45365955e+02) ==> Suspected discontinuity encountered at r=1.07499981e+00 (|T^5| = 1.20699645e+02) ==> Suspected discontinuity encountered at r=1.08499981e+00 (|T^5| = 1.00319984e+02) ==> Suspected discontinuity encountered at r=1.09499981e+00 (|T^5| = 8.35899660e+01) ==> Suspected discontinuity encountered at r=1.10499981e+00 (|T^5| = 6.97253968e+01) ==> Suspected discontinuity encountered at r=1.11499981e+00 (|T^5| = 5.82658435e+01) ==> Suspected discontinuity encountered at r=1.12499981e+00 (|T^5| = 4.87725994e+01) ==> Suspected discontinuity encountered at r=1.13499981e+00 (|T^5| = 4.08801858e+01) ==> Suspected discontinuity encountered at r=1.14499981e+00 (|T^5| = 3.43283018e+01) ==> Suspected discontinuity encountered at r=1.15499981e+00 (|T^5| = 2.88611600e+01) ==> Suspected discontinuity encountered at r=1.16499981e+00 (|T^5| = 2.43059346e+01) ==> Suspected discontinuity encountered at r=1.17499981e+00 (|T^5| = 2.04970034e+01) ==> Suspected discontinuity encountered at r=1.18499981e+00 (|T^5| = 1.73131012e+01) ==> Suspected discontinuity encountered at r=1.19499981e+00 (|T^5| = 1.46413853e+01) ==> Suspected discontinuity encountered at r=1.20499981e+00 (|T^5| = 1.23992604e+01) ==> Suspected discontinuity encountered at r=1.21499981e+00 (|T^5| = 1.05174162e+01) ==> Suspected discontinuity encountered at r=1.22499981e+00 (|T^5| = 8.92870211e+00) ==> Suspected discontinuity encountered at r=1.23499981e+00 (|T^5| = 7.59793675e+00) ==> Suspected discontinuity encountered at r=1.24499981e+00 (|T^5| = 6.46177267e+00) ==> Suspected discontinuity encountered at r=1.25499981e+00 (|T^5| = 5.51533183e+00) ==> Suspected discontinuity encountered at r=1.26499981e+00 (|T^5| = 4.70569417e+00) ==> Suspected discontinuity encountered at r=1.27499981e+00 (|T^5| = 4.01959253e+00) ==> Suspected discontinuity encountered at r=1.28499981e+00 (|T^5| = 3.44400723e+00) ==> Suspected discontinuity encountered at r=1.29499981e+00 (|T^5| = 2.94747675e+00) ==> Suspected discontinuity encountered at r=1.30499981e+00 (|T^5| = 2.52903919e+00) ==> Suspected discontinuity encountered at r=1.31499981e+00 (|T^5| = 2.17114376e+00) ==> Suspected discontinuity encountered at r=1.32499981e+00 (|T^5| = 1.86901276e+00) ==> Suspected discontinuity encountered at r=1.33499981e+00 (|T^5| = 1.60565889e+00) ==> Suspected discontinuity encountered at r=1.34499981e+00 (|T^5| = 1.38548331e+00) ==> Suspected discontinuity encountered at r=1.35499981e+00 (|T^5| = 1.19402940e+00) ==> Suspected discontinuity encountered at r=1.36499981e+00 (|T^5| = 1.03253893e+00) ==> Suspected discontinuity encountered at r=7.34499981e+00 (|T^5| = 2.89350865e+01) ----------------------------------------------------------------------------------------------------- DIMER B--Gd ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.80999956e+00 -2.49345133e+00 34 68 none Cutoff separation: 1.00137050e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.45971428e-03 ** NO ** 2nd-Deriv -1.02000215e-03 ** NO ** 3rd-Deriv 8.13729902e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.40500,10.01371] at 861 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BGd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BGd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BGd.dat") ==> Suspected discontinuity encountered at r=1.42499978e+00 (|T^5| = 1.81408268e+00) ==> Suspected discontinuity encountered at r=1.43499978e+00 (|T^5| = 1.58903246e+00) ==> Suspected discontinuity encountered at r=1.44499978e+00 (|T^5| = 1.39306030e+00) ==> Suspected discontinuity encountered at r=1.45499978e+00 (|T^5| = 1.22244880e+00) ==> Suspected discontinuity encountered at r=1.46499978e+00 (|T^5| = 1.07363667e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BGd.dat") ==> Suspected discontinuity encountered at r=1.42499978e+00 (|T^5| = 2.41434743e+01) ==> Suspected discontinuity encountered at r=1.43499978e+00 (|T^5| = 2.09567040e+01) ==> Suspected discontinuity encountered at r=1.44499978e+00 (|T^5| = 1.82854611e+01) ==> Suspected discontinuity encountered at r=1.45499978e+00 (|T^5| = 1.59025617e+01) ==> Suspected discontinuity encountered at r=1.46499978e+00 (|T^5| = 1.39075603e+01) ==> Suspected discontinuity encountered at r=1.47499978e+00 (|T^5| = 1.21016715e+01) ==> Suspected discontinuity encountered at r=1.48499978e+00 (|T^5| = 1.06156519e+01) ==> Suspected discontinuity encountered at r=1.49499978e+00 (|T^5| = 9.26559292e+00) ==> Suspected discontinuity encountered at r=1.50499978e+00 (|T^5| = 8.10417936e+00) ==> Suspected discontinuity encountered at r=1.51499978e+00 (|T^5| = 7.11874541e+00) ==> Suspected discontinuity encountered at r=1.52499978e+00 (|T^5| = 6.23824603e+00) ==> Suspected discontinuity encountered at r=1.53499978e+00 (|T^5| = 5.46818840e+00) ==> Suspected discontinuity encountered at r=1.54499978e+00 (|T^5| = 4.81008983e+00) ==> Suspected discontinuity encountered at r=1.55499978e+00 (|T^5| = 4.23260501e+00) ==> Suspected discontinuity encountered at r=1.56499978e+00 (|T^5| = 3.71299403e+00) ==> Suspected discontinuity encountered at r=1.57499978e+00 (|T^5| = 3.28629600e+00) ==> Suspected discontinuity encountered at r=1.58499978e+00 (|T^5| = 2.87416850e+00) ==> Suspected discontinuity encountered at r=1.59499978e+00 (|T^5| = 2.55978225e+00) ==> Suspected discontinuity encountered at r=1.60499978e+00 (|T^5| = 2.24533933e+00) ==> Suspected discontinuity encountered at r=1.61499978e+00 (|T^5| = 1.98344582e+00) ==> Suspected discontinuity encountered at r=1.62499978e+00 (|T^5| = 1.75734196e+00) ==> Suspected discontinuity encountered at r=1.63499978e+00 (|T^5| = 1.55672003e+00) ==> Suspected discontinuity encountered at r=1.64499978e+00 (|T^5| = 1.37488285e+00) ==> Suspected discontinuity encountered at r=1.65499978e+00 (|T^5| = 1.21620653e+00) ==> Suspected discontinuity encountered at r=1.66499978e+00 (|T^5| = 1.08410387e+00) ----------------------------------------------------------------------------------------------------- DIMER B--Ge ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.05000295e+00 -2.82849953e+00 31 62 none Cutoff separation: 7.30537000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.26976367e-03 ** NO ** 2nd-Deriv -2.17402168e-03 ** NO ** 3rd-Deriv 2.37777778e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.02500,7.30537] at 629 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BGe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BGe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BGe.dat") ==> Suspected discontinuity encountered at r=1.04500148e+00 (|T^5| = 1.66036364e+01) ==> Suspected discontinuity encountered at r=1.05500148e+00 (|T^5| = 1.38645779e+01) ==> Suspected discontinuity encountered at r=1.06500148e+00 (|T^5| = 1.15970182e+01) ==> Suspected discontinuity encountered at r=1.07500148e+00 (|T^5| = 9.71638353e+00) ==> Suspected discontinuity encountered at r=1.08500148e+00 (|T^5| = 8.15406383e+00) ==> Suspected discontinuity encountered at r=1.09500148e+00 (|T^5| = 6.85384157e+00) ==> Suspected discontinuity encountered at r=1.10500148e+00 (|T^5| = 5.77008465e+00) ==> Suspected discontinuity encountered at r=1.11500148e+00 (|T^5| = 4.86510544e+00) ==> Suspected discontinuity encountered at r=1.12500148e+00 (|T^5| = 4.10835598e+00) ==> Suspected discontinuity encountered at r=1.13500148e+00 (|T^5| = 3.47443756e+00) ==> Suspected discontinuity encountered at r=1.14500148e+00 (|T^5| = 2.94263918e+00) ==> Suspected discontinuity encountered at r=1.15500148e+00 (|T^5| = 2.49582877e+00) ==> Suspected discontinuity encountered at r=1.16500148e+00 (|T^5| = 2.11984025e+00) ==> Suspected discontinuity encountered at r=1.17500148e+00 (|T^5| = 1.80299890e+00) ==> Suspected discontinuity encountered at r=1.18500148e+00 (|T^5| = 1.53560230e+00) ==> Suspected discontinuity encountered at r=1.19500148e+00 (|T^5| = 1.30961515e+00) ==> Suspected discontinuity encountered at r=1.20500148e+00 (|T^5| = 1.11836152e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BGe.dat") ==> Suspected discontinuity encountered at r=1.04500148e+00 (|T^5| = 3.00711372e+02) ==> Suspected discontinuity encountered at r=1.05500148e+00 (|T^5| = 2.48819798e+02) ==> Suspected discontinuity encountered at r=1.06500148e+00 (|T^5| = 2.06134508e+02) ==> Suspected discontinuity encountered at r=1.07500148e+00 (|T^5| = 1.71141268e+02) ==> Suspected discontinuity encountered at r=1.08500148e+00 (|T^5| = 1.42262045e+02) ==> Suspected discontinuity encountered at r=1.09500148e+00 (|T^5| = 1.18545923e+02) ==> Suspected discontinuity encountered at r=1.10500148e+00 (|T^5| = 9.88463154e+01) ==> Suspected discontinuity encountered at r=1.11500148e+00 (|T^5| = 8.26474098e+01) ==> Suspected discontinuity encountered at r=1.12500148e+00 (|T^5| = 6.91427378e+01) ==> Suspected discontinuity encountered at r=1.13500148e+00 (|T^5| = 5.79889424e+01) ==> Suspected discontinuity encountered at r=1.14500148e+00 (|T^5| = 4.86510947e+01) ==> Suspected discontinuity encountered at r=1.15500148e+00 (|T^5| = 4.09462279e+01) ==> Suspected discontinuity encountered at r=1.16500148e+00 (|T^5| = 3.44601477e+01) ==> Suspected discontinuity encountered at r=1.17500148e+00 (|T^5| = 2.90604566e+01) ==> Suspected discontinuity encountered at r=1.18500148e+00 (|T^5| = 2.45584756e+01) ==> Suspected discontinuity encountered at r=1.19500148e+00 (|T^5| = 2.07493964e+01) ==> Suspected discontinuity encountered at r=1.20500148e+00 (|T^5| = 1.75939171e+01) ==> Suspected discontinuity encountered at r=1.21500148e+00 (|T^5| = 1.49046921e+01) ==> Suspected discontinuity encountered at r=1.22500148e+00 (|T^5| = 1.26667727e+01) ==> Suspected discontinuity encountered at r=1.23500148e+00 (|T^5| = 1.07690916e+01) ==> Suspected discontinuity encountered at r=1.24500148e+00 (|T^5| = 9.16429085e+00) ==> Suspected discontinuity encountered at r=1.25500148e+00 (|T^5| = 7.82232034e+00) ==> Suspected discontinuity encountered at r=1.26500148e+00 (|T^5| = 6.66862977e+00) ==> Suspected discontinuity encountered at r=1.27500148e+00 (|T^5| = 5.70327466e+00) ==> Suspected discontinuity encountered at r=1.28500148e+00 (|T^5| = 4.88098046e+00) ==> Suspected discontinuity encountered at r=1.29500148e+00 (|T^5| = 4.17944094e+00) ==> Suspected discontinuity encountered at r=1.30500148e+00 (|T^5| = 3.58680157e+00) ==> Suspected discontinuity encountered at r=1.31500148e+00 (|T^5| = 3.07948169e+00) ==> Suspected discontinuity encountered at r=1.32500148e+00 (|T^5| = 2.64690931e+00) ==> Suspected discontinuity encountered at r=1.33500148e+00 (|T^5| = 2.27934483e+00) ==> Suspected discontinuity encountered at r=1.34500148e+00 (|T^5| = 1.96332707e+00) ==> Suspected discontinuity encountered at r=1.35500148e+00 (|T^5| = 1.69418068e+00) ==> Suspected discontinuity encountered at r=1.36500148e+00 (|T^5| = 1.46173756e+00) ==> Suspected discontinuity encountered at r=1.37500148e+00 (|T^5| = 1.26519180e+00) ==> Suspected discontinuity encountered at r=1.38500148e+00 (|T^5| = 1.09358688e+00) ==> Suspected discontinuity encountered at r=7.27500148e+00 (|T^5| = 1.05018956e+01) ----------------------------------------------------------------------------------------------------- DIMER B--H ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.16000111e+00 -3.64144251e+00 26 52 none Cutoff separation: 4.13377000e+00 -2.36453882e-11 26 28 none C u t o f f S m o o t h n e s s value continuous Energy -2.36453882e-11 yes 1st-Deriv 5.16408138e-03 ** NO ** 2nd-Deriv -8.74103617e-03 ** NO ** 3rd-Deriv 1.69048306e-02 ** NO ** C o n t i n u i t y Checking continuity for r = [0.58000,4.13377] at 356 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BH.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BH.dat") ==> Suspected discontinuity encountered at r=6.00000553e-01 (|T^5| = 2.77486951e+01) ==> Suspected discontinuity encountered at r=6.10000553e-01 (|T^5| = 2.06416629e+01) ==> Suspected discontinuity encountered at r=6.20000553e-01 (|T^5| = 1.54284160e+01) ==> Suspected discontinuity encountered at r=6.30000553e-01 (|T^5| = 1.15852579e+01) ==> Suspected discontinuity encountered at r=6.40000553e-01 (|T^5| = 8.73844315e+00) ==> Suspected discontinuity encountered at r=6.50000553e-01 (|T^5| = 6.61981165e+00) ==> Suspected discontinuity encountered at r=6.60000553e-01 (|T^5| = 5.03596108e+00) ==> Suspected discontinuity encountered at r=6.70000553e-01 (|T^5| = 3.84670422e+00) ==> Suspected discontinuity encountered at r=6.80000553e-01 (|T^5| = 2.94993112e+00) ==> Suspected discontinuity encountered at r=6.90000553e-01 (|T^5| = 2.27091481e+00) ==> Suspected discontinuity encountered at r=7.00000553e-01 (|T^5| = 1.75471695e+00) ==> Suspected discontinuity encountered at r=7.10000553e-01 (|T^5| = 1.36076760e+00) ==> Suspected discontinuity encountered at r=7.20000553e-01 (|T^5| = 1.05897770e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BH.dat") ==> Suspected discontinuity encountered at r=6.00000553e-01 (|T^5| = 8.27724028e+02) ==> Suspected discontinuity encountered at r=6.10000553e-01 (|T^5| = 6.05704732e+02) ==> Suspected discontinuity encountered at r=6.20000553e-01 (|T^5| = 4.45480824e+02) ==> Suspected discontinuity encountered at r=6.30000553e-01 (|T^5| = 3.29245123e+02) ==> Suspected discontinuity encountered at r=6.40000553e-01 (|T^5| = 2.44492076e+02) ==> Suspected discontinuity encountered at r=6.50000553e-01 (|T^5| = 1.82390137e+02) ==> Suspected discontinuity encountered at r=6.60000553e-01 (|T^5| = 1.36668291e+02) ==> Suspected discontinuity encountered at r=6.70000553e-01 (|T^5| = 1.02850382e+02) ==> Suspected discontinuity encountered at r=6.80000553e-01 (|T^5| = 7.77248007e+01) ==> Suspected discontinuity encountered at r=6.90000553e-01 (|T^5| = 5.89760566e+01) ==> Suspected discontinuity encountered at r=7.00000553e-01 (|T^5| = 4.49265457e+01) ==> Suspected discontinuity encountered at r=7.10000553e-01 (|T^5| = 3.43551986e+01) ==> Suspected discontinuity encountered at r=7.20000553e-01 (|T^5| = 2.63692104e+01) ==> Suspected discontinuity encountered at r=7.30000553e-01 (|T^5| = 2.03129039e+01) ==> Suspected discontinuity encountered at r=7.40000553e-01 (|T^5| = 1.57026745e+01) ==> Suspected discontinuity encountered at r=7.50000553e-01 (|T^5| = 1.21803793e+01) ==> Suspected discontinuity encountered at r=7.60000553e-01 (|T^5| = 9.47966860e+00) ==> Suspected discontinuity encountered at r=7.70000553e-01 (|T^5| = 7.40172217e+00) ==> Suspected discontinuity encountered at r=7.80000553e-01 (|T^5| = 5.79751751e+00) ==> Suspected discontinuity encountered at r=7.90000553e-01 (|T^5| = 4.55497799e+00) ==> Suspected discontinuity encountered at r=8.00000553e-01 (|T^5| = 3.58946816e+00) ==> Suspected discontinuity encountered at r=8.10000553e-01 (|T^5| = 2.83688393e+00) ==> Suspected discontinuity encountered at r=8.20000553e-01 (|T^5| = 2.24847319e+00) ==> Suspected discontinuity encountered at r=8.30000553e-01 (|T^5| = 1.78705892e+00) ==> Suspected discontinuity encountered at r=8.40000553e-01 (|T^5| = 1.42417773e+00) ==> Suspected discontinuity encountered at r=8.50000553e-01 (|T^5| = 1.13798380e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BH.dat") ==> Suspected discontinuity encountered at r=6.00000553e-01 (|T^5| = 2.60652027e+04) ==> Suspected discontinuity encountered at r=6.10000553e-01 (|T^5| = 1.87627689e+04) ==> Suspected discontinuity encountered at r=6.20000553e-01 (|T^5| = 1.35782658e+04) ==> Suspected discontinuity encountered at r=6.30000553e-01 (|T^5| = 9.87703040e+03) ==> Suspected discontinuity encountered at r=6.40000553e-01 (|T^5| = 7.22060792e+03) ==> Suspected discontinuity encountered at r=6.50000553e-01 (|T^5| = 5.30423722e+03) ==> Suspected discontinuity encountered at r=6.60000553e-01 (|T^5| = 3.91472323e+03) ==> Suspected discontinuity encountered at r=6.70000553e-01 (|T^5| = 2.90238181e+03) ==> Suspected discontinuity encountered at r=6.80000553e-01 (|T^5| = 2.16134836e+03) ==> Suspected discontinuity encountered at r=6.90000553e-01 (|T^5| = 1.61637984e+03) ==> Suspected discontinuity encountered at r=7.00000553e-01 (|T^5| = 1.21389113e+03) ==> Suspected discontinuity encountered at r=7.10000553e-01 (|T^5| = 9.15282984e+02) ==> Suspected discontinuity encountered at r=7.20000553e-01 (|T^5| = 6.92857262e+02) ==> Suspected discontinuity encountered at r=7.30000553e-01 (|T^5| = 5.26480096e+02) ==> Suspected discontinuity encountered at r=7.40000553e-01 (|T^5| = 4.01545978e+02) ==> Suspected discontinuity encountered at r=7.50000553e-01 (|T^5| = 3.07365817e+02) ==> Suspected discontinuity encountered at r=7.60000553e-01 (|T^5| = 2.36096275e+02) ==> Suspected discontinuity encountered at r=7.70000553e-01 (|T^5| = 1.81983719e+02) ==> Suspected discontinuity encountered at r=7.80000553e-01 (|T^5| = 1.40731750e+02) ==> Suspected discontinuity encountered at r=7.90000553e-01 (|T^5| = 1.09190905e+02) ==> Suspected discontinuity encountered at r=8.00000553e-01 (|T^5| = 8.49832565e+01) ==> Suspected discontinuity encountered at r=8.10000553e-01 (|T^5| = 6.63489746e+01) ==> Suspected discontinuity encountered at r=8.20000553e-01 (|T^5| = 5.19552834e+01) ==> Suspected discontinuity encountered at r=8.30000553e-01 (|T^5| = 4.08039269e+01) ==> Suspected discontinuity encountered at r=8.40000553e-01 (|T^5| = 3.21376333e+01) ==> Suspected discontinuity encountered at r=8.50000553e-01 (|T^5| = 2.53831572e+01) ==> Suspected discontinuity encountered at r=8.60000553e-01 (|T^5| = 2.01022456e+01) ==> Suspected discontinuity encountered at r=8.70000553e-01 (|T^5| = 1.59628696e+01) ==> Suspected discontinuity encountered at r=8.80000553e-01 (|T^5| = 1.27088309e+01) ==> Suspected discontinuity encountered at r=8.90000553e-01 (|T^5| = 1.01434909e+01) ==> Suspected discontinuity encountered at r=9.00000553e-01 (|T^5| = 8.11655376e+00) ==> Suspected discontinuity encountered at r=9.10000553e-01 (|T^5| = 6.50978183e+00) ==> Suspected discontinuity encountered at r=9.20000553e-01 (|T^5| = 5.23413022e+00) ==> Suspected discontinuity encountered at r=9.30000553e-01 (|T^5| = 4.21761573e+00) ==> Suspected discontinuity encountered at r=9.40000553e-01 (|T^5| = 3.40662325e+00) ==> Suspected discontinuity encountered at r=9.50000553e-01 (|T^5| = 2.75743070e+00) ==> Suspected discontinuity encountered at r=9.60000553e-01 (|T^5| = 2.23697934e+00) ==> Suspected discontinuity encountered at r=9.70000553e-01 (|T^5| = 1.81831738e+00) ==> Suspected discontinuity encountered at r=9.80000553e-01 (|T^5| = 1.48144877e+00) ==> Suspected discontinuity encountered at r=9.90000553e-01 (|T^5| = 1.20912263e+00) ----------------------------------------------------------------------------------------------------- DIMER B--He ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.13000106e+00 -5.28184008e-02 26 52 none Cutoff separation: 4.02686000e+00 -1.95234589e-14 26 28 none C u t o f f S m o o t h n e s s value continuous Energy -1.95234589e-14 yes 1st-Deriv 7.68928582e-05 ** NO ** 2nd-Deriv -1.33608972e-04 ** NO ** 3rd-Deriv 2.65254849e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [0.56500,4.02686] at 347 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BHe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BHe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BHe.dat") ==> Suspected discontinuity encountered at r=5.85000531e-01 (|T^5| = 1.41413568e+01) ==> Suspected discontinuity encountered at r=5.95000531e-01 (|T^5| = 1.02666997e+01) ==> Suspected discontinuity encountered at r=6.05000531e-01 (|T^5| = 7.49333307e+00) ==> Suspected discontinuity encountered at r=6.15000531e-01 (|T^5| = 5.49728026e+00) ==> Suspected discontinuity encountered at r=6.25000531e-01 (|T^5| = 4.05300417e+00) ==> Suspected discontinuity encountered at r=6.35000531e-01 (|T^5| = 3.00257436e+00) ==> Suspected discontinuity encountered at r=6.45000531e-01 (|T^5| = 2.23476849e+00) ==> Suspected discontinuity encountered at r=6.55000531e-01 (|T^5| = 1.67082358e+00) ==> Suspected discontinuity encountered at r=6.65000531e-01 (|T^5| = 1.25466624e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BHe.dat") ==> Suspected discontinuity encountered at r=5.85000531e-01 (|T^5| = 4.56692938e+02) ==> Suspected discontinuity encountered at r=5.95000531e-01 (|T^5| = 3.26019557e+02) ==> Suspected discontinuity encountered at r=6.05000531e-01 (|T^5| = 2.34040006e+02) ==> Suspected discontinuity encountered at r=6.15000531e-01 (|T^5| = 1.68922114e+02) ==> Suspected discontinuity encountered at r=6.25000531e-01 (|T^5| = 1.22561067e+02) ==> Suspected discontinuity encountered at r=6.35000531e-01 (|T^5| = 8.93763637e+01) ==> Suspected discontinuity encountered at r=6.45000531e-01 (|T^5| = 6.54965988e+01) ==> Suspected discontinuity encountered at r=6.55000531e-01 (|T^5| = 4.82264210e+01) ==> Suspected discontinuity encountered at r=6.65000531e-01 (|T^5| = 3.56738867e+01) ==> Suspected discontinuity encountered at r=6.75000531e-01 (|T^5| = 2.65068712e+01) ==> Suspected discontinuity encountered at r=6.85000531e-01 (|T^5| = 1.97812307e+01) ==> Suspected discontinuity encountered at r=6.95000531e-01 (|T^5| = 1.48243710e+01) ==> Suspected discontinuity encountered at r=7.05000531e-01 (|T^5| = 1.11551809e+01) ==> Suspected discontinuity encountered at r=7.15000531e-01 (|T^5| = 8.42760366e+00) ==> Suspected discontinuity encountered at r=7.25000531e-01 (|T^5| = 6.39163445e+00) ==> Suspected discontinuity encountered at r=7.35000531e-01 (|T^5| = 4.86572805e+00) ==> Suspected discontinuity encountered at r=7.45000531e-01 (|T^5| = 3.71771148e+00) ==> Suspected discontinuity encountered at r=7.55000531e-01 (|T^5| = 2.85066259e+00) ==> Suspected discontinuity encountered at r=7.65000531e-01 (|T^5| = 2.19339973e+00) ==> Suspected discontinuity encountered at r=7.75000531e-01 (|T^5| = 1.69341484e+00) ==> Suspected discontinuity encountered at r=7.85000531e-01 (|T^5| = 1.31165162e+00) ==> Suspected discontinuity encountered at r=7.95000531e-01 (|T^5| = 1.01924640e+00) ==> Suspected discontinuity encountered at r=3.99500053e+00 (|T^5| = 2.64722047e+00) ----------------------------------------------------------------------------------------------------- DIMER B--Hf ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.60000374e+00 -3.15472828e+00 32 64 none Cutoff separation: 9.26535500e+00 -5.25610978e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -5.25610978e-12 yes 1st-Deriv 1.99601916e-03 ** NO ** 2nd-Deriv -1.50736626e-03 ** NO ** 3rd-Deriv 1.30062165e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.30000,9.26535] at 797 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BHf.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BHf.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BHf.dat") ==> Suspected discontinuity encountered at r=1.32000187e+00 (|T^5| = 3.85105795e+00) ==> Suspected discontinuity encountered at r=1.33000187e+00 (|T^5| = 3.33808839e+00) ==> Suspected discontinuity encountered at r=1.34000187e+00 (|T^5| = 2.89645383e+00) ==> Suspected discontinuity encountered at r=1.35000187e+00 (|T^5| = 2.51591367e+00) ==> Suspected discontinuity encountered at r=1.36000187e+00 (|T^5| = 2.18767036e+00) ==> Suspected discontinuity encountered at r=1.37000187e+00 (|T^5| = 1.90413569e+00) ==> Suspected discontinuity encountered at r=1.38000187e+00 (|T^5| = 1.65903172e+00) ==> Suspected discontinuity encountered at r=1.39000187e+00 (|T^5| = 1.44694695e+00) ==> Suspected discontinuity encountered at r=1.40000187e+00 (|T^5| = 1.26313944e+00) ==> Suspected discontinuity encountered at r=1.41000187e+00 (|T^5| = 1.10381203e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BHf.dat") ==> Suspected discontinuity encountered at r=1.32000187e+00 (|T^5| = 5.51945896e+01) ==> Suspected discontinuity encountered at r=1.33000187e+00 (|T^5| = 4.76272540e+01) ==> Suspected discontinuity encountered at r=1.34000187e+00 (|T^5| = 4.09005237e+01) ==> Suspected discontinuity encountered at r=1.35000187e+00 (|T^5| = 3.53070813e+01) ==> Suspected discontinuity encountered at r=1.36000187e+00 (|T^5| = 3.04999082e+01) ==> Suspected discontinuity encountered at r=1.37000187e+00 (|T^5| = 2.63092742e+01) ==> Suspected discontinuity encountered at r=1.38000187e+00 (|T^5| = 2.27949789e+01) ==> Suspected discontinuity encountered at r=1.39000187e+00 (|T^5| = 1.97075319e+01) ==> Suspected discontinuity encountered at r=1.40000187e+00 (|T^5| = 1.71097442e+01) ==> Suspected discontinuity encountered at r=1.41000187e+00 (|T^5| = 1.48271349e+01) ==> Suspected discontinuity encountered at r=1.42000187e+00 (|T^5| = 1.28879754e+01) ==> Suspected discontinuity encountered at r=1.43000187e+00 (|T^5| = 1.11903334e+01) ==> Suspected discontinuity encountered at r=1.44000187e+00 (|T^5| = 9.76608377e+00) ==> Suspected discontinuity encountered at r=1.45000187e+00 (|T^5| = 8.46752067e+00) ==> Suspected discontinuity encountered at r=1.46000187e+00 (|T^5| = 7.42661950e+00) ==> Suspected discontinuity encountered at r=1.47000187e+00 (|T^5| = 6.44376913e+00) ==> Suspected discontinuity encountered at r=1.48000187e+00 (|T^5| = 5.65100281e+00) ==> Suspected discontinuity encountered at r=1.49000187e+00 (|T^5| = 4.93027725e+00) ==> Suspected discontinuity encountered at r=1.50000187e+00 (|T^5| = 4.32440310e+00) ==> Suspected discontinuity encountered at r=1.51000187e+00 (|T^5| = 3.77045386e+00) ==> Suspected discontinuity encountered at r=1.52000187e+00 (|T^5| = 3.32880598e+00) ==> Suspected discontinuity encountered at r=1.53000187e+00 (|T^5| = 2.89660310e+00) ==> Suspected discontinuity encountered at r=1.54000187e+00 (|T^5| = 2.56157364e+00) ==> Suspected discontinuity encountered at r=1.55000187e+00 (|T^5| = 2.24161083e+00) ==> Suspected discontinuity encountered at r=1.56000187e+00 (|T^5| = 1.97584657e+00) ==> Suspected discontinuity encountered at r=1.57000187e+00 (|T^5| = 1.73581577e+00) ==> Suspected discontinuity encountered at r=1.58000187e+00 (|T^5| = 1.53340246e+00) ==> Suspected discontinuity encountered at r=1.59000187e+00 (|T^5| = 1.34793103e+00) ==> Suspected discontinuity encountered at r=1.60000187e+00 (|T^5| = 1.19451208e+00) ==> Suspected discontinuity encountered at r=1.61000187e+00 (|T^5| = 1.04922899e+00) ----------------------------------------------------------------------------------------------------- DIMER B--Hg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.16999975e+00 -3.66717493e-01 31 62 none Cutoff separation: 7.73300000e+00 -1.32552931e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.32552931e-13 yes 1st-Deriv 2.78001424e-04 ** NO ** 2nd-Deriv -2.51544693e-04 ** NO ** 3rd-Deriv 2.60052707e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.08500,7.73300] at 665 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BHg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BHg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BHg.dat") ==> Suspected discontinuity encountered at r=1.10499988e+00 (|T^5| = 1.48110818e+00) ==> Suspected discontinuity encountered at r=1.11499988e+00 (|T^5| = 1.24885075e+00) ==> Suspected discontinuity encountered at r=1.12499988e+00 (|T^5| = 1.05460742e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BHg.dat") ==> Suspected discontinuity encountered at r=1.10499988e+00 (|T^5| = 2.53756900e+01) ==> Suspected discontinuity encountered at r=1.11499988e+00 (|T^5| = 2.12093404e+01) ==> Suspected discontinuity encountered at r=1.12499988e+00 (|T^5| = 1.77480311e+01) ==> Suspected discontinuity encountered at r=1.13499988e+00 (|T^5| = 1.48802469e+01) ==> Suspected discontinuity encountered at r=1.14499988e+00 (|T^5| = 1.24956411e+01) ==> Suspected discontinuity encountered at r=1.15499988e+00 (|T^5| = 1.05014915e+01) ==> Suspected discontinuity encountered at r=1.16499988e+00 (|T^5| = 8.84985719e+00) ==> Suspected discontinuity encountered at r=1.17499988e+00 (|T^5| = 7.45951969e+00) ==> Suspected discontinuity encountered at r=1.18499988e+00 (|T^5| = 6.30079582e+00) ==> Suspected discontinuity encountered at r=1.19499988e+00 (|T^5| = 5.33088215e+00) ==> Suspected discontinuity encountered at r=1.20499988e+00 (|T^5| = 4.51196054e+00) ==> Suspected discontinuity encountered at r=1.21499988e+00 (|T^5| = 3.82981205e+00) ==> Suspected discontinuity encountered at r=1.22499988e+00 (|T^5| = 3.24905294e+00) ==> Suspected discontinuity encountered at r=1.23499988e+00 (|T^5| = 2.76582547e+00) ==> Suspected discontinuity encountered at r=1.24499988e+00 (|T^5| = 2.35333006e+00) ==> Suspected discontinuity encountered at r=1.25499988e+00 (|T^5| = 2.00634055e+00) ==> Suspected discontinuity encountered at r=1.26499988e+00 (|T^5| = 1.71398298e+00) ==> Suspected discontinuity encountered at r=1.27499988e+00 (|T^5| = 1.46333885e+00) ==> Suspected discontinuity encountered at r=1.28499988e+00 (|T^5| = 1.25338527e+00) ==> Suspected discontinuity encountered at r=1.29499988e+00 (|T^5| = 1.07313420e+00) ----------------------------------------------------------------------------------------------------- DIMER B--Ho ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.77000062e+00 -1.42948171e+00 32 64 none Cutoff separation: 9.87115499e+00 -6.42522667e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -6.42522667e-12 yes 1st-Deriv 8.48936793e-04 ** NO ** 2nd-Deriv -6.01760301e-04 ** NO ** 3rd-Deriv 4.87359908e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.38500,9.87115] at 849 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BHo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BHo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BHo.dat") ==> Suspected discontinuity encountered at r=1.40500031e+00 (|T^5| = 1.14442946e+00) ==> Suspected discontinuity encountered at r=1.41500031e+00 (|T^5| = 1.00054922e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BHo.dat") ==> Suspected discontinuity encountered at r=1.40500031e+00 (|T^5| = 1.54564116e+01) ==> Suspected discontinuity encountered at r=1.41500031e+00 (|T^5| = 1.33774589e+01) ==> Suspected discontinuity encountered at r=1.42500031e+00 (|T^5| = 1.16481824e+01) ==> Suspected discontinuity encountered at r=1.43500031e+00 (|T^5| = 1.01302115e+01) ==> Suspected discontinuity encountered at r=1.44500031e+00 (|T^5| = 8.81109306e+00) ==> Suspected discontinuity encountered at r=1.45500031e+00 (|T^5| = 7.68974930e+00) ==> Suspected discontinuity encountered at r=1.46500031e+00 (|T^5| = 6.69023633e+00) ==> Suspected discontinuity encountered at r=1.47500031e+00 (|T^5| = 5.86887946e+00) ==> Suspected discontinuity encountered at r=1.48500031e+00 (|T^5| = 5.10312279e+00) ==> Suspected discontinuity encountered at r=1.49500031e+00 (|T^5| = 4.47629665e+00) ==> Suspected discontinuity encountered at r=1.50500031e+00 (|T^5| = 3.91685527e+00) ==> Suspected discontinuity encountered at r=1.51500031e+00 (|T^5| = 3.43368274e+00) ==> Suspected discontinuity encountered at r=1.52500031e+00 (|T^5| = 3.00567094e+00) ==> Suspected discontinuity encountered at r=1.53500031e+00 (|T^5| = 2.64631488e+00) ==> Suspected discontinuity encountered at r=1.54500031e+00 (|T^5| = 2.31641673e+00) ==> Suspected discontinuity encountered at r=1.55500031e+00 (|T^5| = 2.04594443e+00) ==> Suspected discontinuity encountered at r=1.56500031e+00 (|T^5| = 1.78941179e+00) ==> Suspected discontinuity encountered at r=1.57500031e+00 (|T^5| = 1.58751137e+00) ==> Suspected discontinuity encountered at r=1.58500031e+00 (|T^5| = 1.38931748e+00) ==> Suspected discontinuity encountered at r=1.59500031e+00 (|T^5| = 1.23128706e+00) ==> Suspected discontinuity encountered at r=1.60500031e+00 (|T^5| = 1.08515511e+00) ----------------------------------------------------------------------------------------------------- DIMER B--Hs ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.19000203e+00 -3.37047977e+00 31 62 none Cutoff separation: 7.80426999e+00 -1.69496882e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.69496882e-11 yes 1st-Deriv 2.53178129e-03 ** NO ** 2nd-Deriv -2.26991737e-03 ** NO ** 3rd-Deriv 2.32526270e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.09500,7.80427] at 671 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BHs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BHs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BHs.dat") ==> Suspected discontinuity encountered at r=1.11500102e+00 (|T^5| = 1.28145202e+01) ==> Suspected discontinuity encountered at r=1.12500102e+00 (|T^5| = 1.08214059e+01) ==> Suspected discontinuity encountered at r=1.13500102e+00 (|T^5| = 9.15191716e+00) ==> Suspected discontinuity encountered at r=1.14500102e+00 (|T^5| = 7.75136959e+00) ==> Suspected discontinuity encountered at r=1.15500102e+00 (|T^5| = 6.57451407e+00) ==> Suspected discontinuity encountered at r=1.16500102e+00 (|T^5| = 5.58429050e+00) ==> Suspected discontinuity encountered at r=1.17500102e+00 (|T^5| = 4.74975271e+00) ==> Suspected discontinuity encountered at r=1.18500102e+00 (|T^5| = 4.04546123e+00) ==> Suspected discontinuity encountered at r=1.19500102e+00 (|T^5| = 3.45022454e+00) ==> Suspected discontinuity encountered at r=1.20500102e+00 (|T^5| = 2.94646028e+00) ==> Suspected discontinuity encountered at r=1.21500102e+00 (|T^5| = 2.51950769e+00) ==> Suspected discontinuity encountered at r=1.22500102e+00 (|T^5| = 2.15717470e+00) ==> Suspected discontinuity encountered at r=1.23500102e+00 (|T^5| = 1.84926830e+00) ==> Suspected discontinuity encountered at r=1.24500102e+00 (|T^5| = 1.58727426e+00) ==> Suspected discontinuity encountered at r=1.25500102e+00 (|T^5| = 1.36404515e+00) ==> Suspected discontinuity encountered at r=1.26500102e+00 (|T^5| = 1.17361659e+00) ==> Suspected discontinuity encountered at r=1.27500102e+00 (|T^5| = 1.01096581e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BHs.dat") ==> Suspected discontinuity encountered at r=1.11500102e+00 (|T^5| = 2.17621976e+02) ==> Suspected discontinuity encountered at r=1.12500102e+00 (|T^5| = 1.82109772e+02) ==> Suspected discontinuity encountered at r=1.13500102e+00 (|T^5| = 1.52709354e+02) ==> Suspected discontinuity encountered at r=1.14500102e+00 (|T^5| = 1.28155963e+02) ==> Suspected discontinuity encountered at r=1.15500102e+00 (|T^5| = 1.07838303e+02) ==> Suspected discontinuity encountered at r=1.16500102e+00 (|T^5| = 9.07354007e+01) ==> Suspected discontinuity encountered at r=1.17500102e+00 (|T^5| = 7.65779246e+01) ==> Suspected discontinuity encountered at r=1.18500102e+00 (|T^5| = 6.46606750e+01) ==> Suspected discontinuity encountered at r=1.19500102e+00 (|T^5| = 5.46657349e+01) ==> Suspected discontinuity encountered at r=1.20500102e+00 (|T^5| = 4.63379728e+01) ==> Suspected discontinuity encountered at r=1.21500102e+00 (|T^5| = 3.92638722e+01) ==> Suspected discontinuity encountered at r=1.22500102e+00 (|T^5| = 3.33621117e+01) ==> Suspected discontinuity encountered at r=1.23500102e+00 (|T^5| = 2.83675652e+01) ==> Suspected discontinuity encountered at r=1.24500102e+00 (|T^5| = 2.41555849e+01) ==> Suspected discontinuity encountered at r=1.25500102e+00 (|T^5| = 2.05856512e+01) ==> Suspected discontinuity encountered at r=1.26500102e+00 (|T^5| = 1.75854354e+01) ==> Suspected discontinuity encountered at r=1.27500102e+00 (|T^5| = 1.50140976e+01) ==> Suspected discontinuity encountered at r=1.28500102e+00 (|T^5| = 1.28717002e+01) ==> Suspected discontinuity encountered at r=1.29500102e+00 (|T^5| = 1.09972563e+01) ==> Suspected discontinuity encountered at r=1.30500102e+00 (|T^5| = 9.46210008e+00) ==> Suspected discontinuity encountered at r=1.31500102e+00 (|T^5| = 8.10780494e+00) ==> Suspected discontinuity encountered at r=1.32500102e+00 (|T^5| = 6.97712837e+00) ==> Suspected discontinuity encountered at r=1.33500102e+00 (|T^5| = 6.00752723e+00) ==> Suspected discontinuity encountered at r=1.34500102e+00 (|T^5| = 5.16903823e+00) ==> Suspected discontinuity encountered at r=1.35500102e+00 (|T^5| = 4.47037141e+00) ==> Suspected discontinuity encountered at r=1.36500102e+00 (|T^5| = 3.84694360e+00) ==> Suspected discontinuity encountered at r=1.37500102e+00 (|T^5| = 3.33948552e+00) ==> Suspected discontinuity encountered at r=1.38500102e+00 (|T^5| = 2.87771485e+00) ==> Suspected discontinuity encountered at r=1.39500102e+00 (|T^5| = 2.50277981e+00) ==> Suspected discontinuity encountered at r=1.40500102e+00 (|T^5| = 2.16339562e+00) ==> Suspected discontinuity encountered at r=1.41500102e+00 (|T^5| = 1.88225679e+00) ==> Suspected discontinuity encountered at r=1.42500102e+00 (|T^5| = 1.63168813e+00) ==> Suspected discontinuity encountered at r=1.43500102e+00 (|T^5| = 1.42368380e+00) ==> Suspected discontinuity encountered at r=1.44500102e+00 (|T^5| = 1.23649008e+00) ==> Suspected discontinuity encountered at r=1.45500102e+00 (|T^5| = 1.07702128e+00) ----------------------------------------------------------------------------------------------------- DIMER B--I ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.24000210e+00 -2.13505795e+00 31 62 none Cutoff separation: 7.98245001e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.56797756e-03 ** NO ** 2nd-Deriv -1.37445854e-03 ** NO ** 3rd-Deriv 1.37560606e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.12000,7.98245] at 687 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BI.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BI.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BI.dat") ==> Suspected discontinuity encountered at r=1.14000105e+00 (|T^5| = 6.99495286e+00) ==> Suspected discontinuity encountered at r=1.15000105e+00 (|T^5| = 5.92882073e+00) ==> Suspected discontinuity encountered at r=1.16000105e+00 (|T^5| = 5.03229755e+00) ==> Suspected discontinuity encountered at r=1.17000105e+00 (|T^5| = 4.27734706e+00) ==> Suspected discontinuity encountered at r=1.18000105e+00 (|T^5| = 3.64064620e+00) ==> Suspected discontinuity encountered at r=1.19000105e+00 (|T^5| = 3.10294111e+00) ==> Suspected discontinuity encountered at r=1.20000105e+00 (|T^5| = 2.64815314e+00) ==> Suspected discontinuity encountered at r=1.21000105e+00 (|T^5| = 2.26298789e+00) ==> Suspected discontinuity encountered at r=1.22000105e+00 (|T^5| = 1.93633544e+00) ==> Suspected discontinuity encountered at r=1.23000105e+00 (|T^5| = 1.65892698e+00) ==> Suspected discontinuity encountered at r=1.24000105e+00 (|T^5| = 1.42303869e+00) ==> Suspected discontinuity encountered at r=1.25000105e+00 (|T^5| = 1.22218527e+00) ==> Suspected discontinuity encountered at r=1.26000105e+00 (|T^5| = 1.05093833e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BI.dat") ==> Suspected discontinuity encountered at r=1.14000105e+00 (|T^5| = 1.16185200e+02) ==> Suspected discontinuity encountered at r=1.15000105e+00 (|T^5| = 9.76443186e+01) ==> Suspected discontinuity encountered at r=1.16000105e+00 (|T^5| = 8.21190477e+01) ==> Suspected discontinuity encountered at r=1.17000105e+00 (|T^5| = 6.92678091e+01) ==> Suspected discontinuity encountered at r=1.18000105e+00 (|T^5| = 5.83953349e+01) ==> Suspected discontinuity encountered at r=1.19000105e+00 (|T^5| = 4.94099553e+01) ==> Suspected discontinuity encountered at r=1.20000105e+00 (|T^5| = 4.17778775e+01) ==> Suspected discontinuity encountered at r=1.21000105e+00 (|T^5| = 3.54369913e+01) ==> Suspected discontinuity encountered at r=1.22000105e+00 (|T^5| = 3.00577873e+01) ==> Suspected discontinuity encountered at r=1.23000105e+00 (|T^5| = 2.55428572e+01) ==> Suspected discontinuity encountered at r=1.24000105e+00 (|T^5| = 2.17469399e+01) ==> Suspected discontinuity encountered at r=1.25000105e+00 (|T^5| = 1.85201808e+01) ==> Suspected discontinuity encountered at r=1.26000105e+00 (|T^5| = 1.57989802e+01) ==> Suspected discontinuity encountered at r=1.27000105e+00 (|T^5| = 1.34994504e+01) ==> Suspected discontinuity encountered at r=1.28000105e+00 (|T^5| = 1.15449351e+01) ==> Suspected discontinuity encountered at r=1.29000105e+00 (|T^5| = 9.88028293e+00) ==> Suspected discontinuity encountered at r=1.30000105e+00 (|T^5| = 8.47754621e+00) ==> Suspected discontinuity encountered at r=1.31000105e+00 (|T^5| = 7.26746556e+00) ==> Suspected discontinuity encountered at r=1.32000105e+00 (|T^5| = 6.25529952e+00) ==> Suspected discontinuity encountered at r=1.33000105e+00 (|T^5| = 5.37181873e+00) ==> Suspected discontinuity encountered at r=1.34000105e+00 (|T^5| = 4.63097038e+00) ==> Suspected discontinuity encountered at r=1.35000105e+00 (|T^5| = 3.99188900e+00) ==> Suspected discontinuity encountered at r=1.36000105e+00 (|T^5| = 3.44670820e+00) ==> Suspected discontinuity encountered at r=1.37000105e+00 (|T^5| = 2.97516410e+00) ==> Suspected discontinuity encountered at r=1.38000105e+00 (|T^5| = 2.57521146e+00) ==> Suspected discontinuity encountered at r=1.39000105e+00 (|T^5| = 2.23073065e+00) ==> Suspected discontinuity encountered at r=1.40000105e+00 (|T^5| = 1.93200693e+00) ==> Suspected discontinuity encountered at r=1.41000105e+00 (|T^5| = 1.67573073e+00) ==> Suspected discontinuity encountered at r=1.42000105e+00 (|T^5| = 1.45766038e+00) ==> Suspected discontinuity encountered at r=1.43000105e+00 (|T^5| = 1.26442433e+00) ==> Suspected discontinuity encountered at r=1.44000105e+00 (|T^5| = 1.10250408e+00) ==> Suspected discontinuity encountered at r=7.95000105e+00 (|T^5| = 3.15582181e+01) ----------------------------------------------------------------------------------------------------- DIMER B--In ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.26999990e+00 -1.54999834e+00 31 62 none Cutoff separation: 8.08935499e+00 -7.41019464e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -7.41019464e-12 yes 1st-Deriv 1.12326533e-03 ** NO ** 2nd-Deriv -9.71593519e-04 ** NO ** 3rd-Deriv 9.60207232e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.13500,8.08935] at 696 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BIn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BIn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BIn.dat") ==> Suspected discontinuity encountered at r=1.15499995e+00 (|T^5| = 4.65135039e+00) ==> Suspected discontinuity encountered at r=1.16499995e+00 (|T^5| = 3.95082937e+00) ==> Suspected discontinuity encountered at r=1.17499995e+00 (|T^5| = 3.36042785e+00) ==> Suspected discontinuity encountered at r=1.18499995e+00 (|T^5| = 2.86220211e+00) ==> Suspected discontinuity encountered at r=1.19499995e+00 (|T^5| = 2.44108257e+00) ==> Suspected discontinuity encountered at r=1.20499995e+00 (|T^5| = 2.08468934e+00) ==> Suspected discontinuity encountered at r=1.21499995e+00 (|T^5| = 1.78264562e+00) ==> Suspected discontinuity encountered at r=1.22499995e+00 (|T^5| = 1.52628718e+00) ==> Suspected discontinuity encountered at r=1.23499995e+00 (|T^5| = 1.30847100e+00) ==> Suspected discontinuity encountered at r=1.24499995e+00 (|T^5| = 1.12309105e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BIn.dat") ==> Suspected discontinuity encountered at r=1.15499995e+00 (|T^5| = 7.62589158e+01) ==> Suspected discontinuity encountered at r=1.16499995e+00 (|T^5| = 6.42169188e+01) ==> Suspected discontinuity encountered at r=1.17499995e+00 (|T^5| = 5.41558326e+01) ==> Suspected discontinuity encountered at r=1.18499995e+00 (|T^5| = 4.57505677e+01) ==> Suspected discontinuity encountered at r=1.19499995e+00 (|T^5| = 3.86799782e+01) ==> Suspected discontinuity encountered at r=1.20499995e+00 (|T^5| = 3.27674068e+01) ==> Suspected discontinuity encountered at r=1.21499995e+00 (|T^5| = 2.77935221e+01) ==> Suspected discontinuity encountered at r=1.22499995e+00 (|T^5| = 2.35956578e+01) ==> Suspected discontinuity encountered at r=1.23499995e+00 (|T^5| = 2.00720066e+01) ==> Suspected discontinuity encountered at r=1.24499995e+00 (|T^5| = 1.70830653e+01) ==> Suspected discontinuity encountered at r=1.25499995e+00 (|T^5| = 1.45740491e+01) ==> Suspected discontinuity encountered at r=1.26499995e+00 (|T^5| = 1.24358614e+01) ==> Suspected discontinuity encountered at r=1.27499995e+00 (|T^5| = 1.06265517e+01) ==> Suspected discontinuity encountered at r=1.28499995e+00 (|T^5| = 9.10027956e+00) ==> Suspected discontinuity encountered at r=1.29499995e+00 (|T^5| = 7.78998278e+00) ==> Suspected discontinuity encountered at r=1.30499995e+00 (|T^5| = 6.68786843e+00) ==> Suspected discontinuity encountered at r=1.31499995e+00 (|T^5| = 5.74074295e+00) ==> Suspected discontinuity encountered at r=1.32499995e+00 (|T^5| = 4.93352292e+00) ==> Suspected discontinuity encountered at r=1.33499995e+00 (|T^5| = 4.25296661e+00) ==> Suspected discontinuity encountered at r=1.34499995e+00 (|T^5| = 3.65843235e+00) ==> Suspected discontinuity encountered at r=1.35499995e+00 (|T^5| = 3.15934721e+00) ==> Suspected discontinuity encountered at r=1.36499995e+00 (|T^5| = 2.72789719e+00) ==> Suspected discontinuity encountered at r=1.37499995e+00 (|T^5| = 2.35637869e+00) ==> Suspected discontinuity encountered at r=1.38499995e+00 (|T^5| = 2.04238594e+00) ==> Suspected discontinuity encountered at r=1.39499995e+00 (|T^5| = 1.76719056e+00) ==> Suspected discontinuity encountered at r=1.40499995e+00 (|T^5| = 1.53240412e+00) ==> Suspected discontinuity encountered at r=1.41499995e+00 (|T^5| = 1.33158097e+00) ==> Suspected discontinuity encountered at r=1.42499995e+00 (|T^5| = 1.15655893e+00) ==> Suspected discontinuity encountered at r=1.43499995e+00 (|T^5| = 1.00482817e+00) ----------------------------------------------------------------------------------------------------- DIMER B--Ir ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.25999876e+00 -3.31135679e+00 31 62 none Cutoff separation: 8.05370500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.41034039e-03 ** NO ** 2nd-Deriv -2.09421669e-03 ** NO ** 3rd-Deriv 2.07805673e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.13000,8.05371] at 693 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BIr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BIr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BIr.dat") ==> Suspected discontinuity encountered at r=1.14999938e+00 (|T^5| = 1.02309590e+01) ==> Suspected discontinuity encountered at r=1.15999938e+00 (|T^5| = 8.68385268e+00) ==> Suspected discontinuity encountered at r=1.16999938e+00 (|T^5| = 7.38115068e+00) ==> Suspected discontinuity encountered at r=1.17999938e+00 (|T^5| = 6.28243076e+00) ==> Suspected discontinuity encountered at r=1.18999938e+00 (|T^5| = 5.35458184e+00) ==> Suspected discontinuity encountered at r=1.19999938e+00 (|T^5| = 4.56975764e+00) ==> Suspected discontinuity encountered at r=1.20999938e+00 (|T^5| = 3.90515834e+00) ==> Suspected discontinuity encountered at r=1.21999938e+00 (|T^5| = 3.34143063e+00) ==> Suspected discontinuity encountered at r=1.22999938e+00 (|T^5| = 2.86276963e+00) ==> Suspected discontinuity encountered at r=1.23999938e+00 (|T^5| = 2.45567905e+00) ==> Suspected discontinuity encountered at r=1.24999938e+00 (|T^5| = 2.10910290e+00) ==> Suspected discontinuity encountered at r=1.25999938e+00 (|T^5| = 1.81359428e+00) ==> Suspected discontinuity encountered at r=1.26999938e+00 (|T^5| = 1.56134956e+00) ==> Suspected discontinuity encountered at r=1.27999938e+00 (|T^5| = 1.34577097e+00) ==> Suspected discontinuity encountered at r=1.28999938e+00 (|T^5| = 1.16127444e+00) ==> Suspected discontinuity encountered at r=1.29999938e+00 (|T^5| = 1.00321593e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BIr.dat") ==> Suspected discontinuity encountered at r=1.14999938e+00 (|T^5| = 1.68410499e+02) ==> Suspected discontinuity encountered at r=1.15999938e+00 (|T^5| = 1.41769679e+02) ==> Suspected discontinuity encountered at r=1.16999938e+00 (|T^5| = 1.19484839e+02) ==> Suspected discontinuity encountered at r=1.17999938e+00 (|T^5| = 1.00813228e+02) ==> Suspected discontinuity encountered at r=1.18999938e+00 (|T^5| = 8.52172684e+01) ==> Suspected discontinuity encountered at r=1.19999938e+00 (|T^5| = 7.21306070e+01) ==> Suspected discontinuity encountered at r=1.20999938e+00 (|T^5| = 6.11076837e+01) ==> Suspected discontinuity encountered at r=1.21999938e+00 (|T^5| = 5.19121366e+01) ==> Suspected discontinuity encountered at r=1.22999938e+00 (|T^5| = 4.40533165e+01) ==> Suspected discontinuity encountered at r=1.23999938e+00 (|T^5| = 3.75342928e+01) ==> Suspected discontinuity encountered at r=1.24999938e+00 (|T^5| = 3.19544067e+01) ==> Suspected discontinuity encountered at r=1.25999938e+00 (|T^5| = 2.72685925e+01) ==> Suspected discontinuity encountered at r=1.26999938e+00 (|T^5| = 2.32937604e+01) ==> Suspected discontinuity encountered at r=1.27999938e+00 (|T^5| = 1.99197834e+01) ==> Suspected discontinuity encountered at r=1.28999938e+00 (|T^5| = 1.70506202e+01) ==> Suspected discontinuity encountered at r=1.29999938e+00 (|T^5| = 1.46334866e+01) ==> Suspected discontinuity encountered at r=1.30999938e+00 (|T^5| = 1.25368200e+01) ==> Suspected discontinuity encountered at r=1.31999938e+00 (|T^5| = 1.07970716e+01) ==> Suspected discontinuity encountered at r=1.32999938e+00 (|T^5| = 9.26530843e+00) ==> Suspected discontinuity encountered at r=1.33999938e+00 (|T^5| = 8.00166068e+00) ==> Suspected discontinuity encountered at r=1.34999938e+00 (|T^5| = 6.87614086e+00) ==> Suspected discontinuity encountered at r=1.35999938e+00 (|T^5| = 5.95737117e+00) ==> Suspected discontinuity encountered at r=1.36999938e+00 (|T^5| = 5.12866254e+00) ==> Suspected discontinuity encountered at r=1.37999938e+00 (|T^5| = 4.45046199e+00) ==> Suspected discontinuity encountered at r=1.38999938e+00 (|T^5| = 3.84218988e+00) ==> Suspected discontinuity encountered at r=1.39999938e+00 (|T^5| = 3.33757616e+00) ==> Suspected discontinuity encountered at r=1.40999938e+00 (|T^5| = 2.89268840e+00) ==> Suspected discontinuity encountered at r=1.41999938e+00 (|T^5| = 2.51468059e+00) ==> Suspected discontinuity encountered at r=1.42999938e+00 (|T^5| = 2.18155124e+00) ==> Suspected discontinuity encountered at r=1.43999938e+00 (|T^5| = 1.90354387e+00) ==> Suspected discontinuity encountered at r=1.44999938e+00 (|T^5| = 1.65431731e+00) ==> Suspected discontinuity encountered at r=1.45999938e+00 (|T^5| = 1.44523629e+00) ==> Suspected discontinuity encountered at r=1.46999938e+00 (|T^5| = 1.25718851e+00) ==> Suspected discontinuity encountered at r=1.47999938e+00 (|T^5| = 1.10390921e+00) ----------------------------------------------------------------------------------------------------- DIMER B--K ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.88000190e+00 -1.27828356e+00 34 68 none Cutoff separation: 1.02631550e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 7.30147656e-04 ** NO ** 2nd-Deriv -4.97784972e-04 ** NO ** 3rd-Deriv 3.87529296e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.44000,10.26316] at 883 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BK.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BK.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BK.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BK.dat") ==> Suspected discontinuity encountered at r=1.46000095e+00 (|T^5| = 1.02515219e+01) ==> Suspected discontinuity encountered at r=1.47000095e+00 (|T^5| = 8.91915939e+00) ==> Suspected discontinuity encountered at r=1.48000095e+00 (|T^5| = 7.82807152e+00) ==> Suspected discontinuity encountered at r=1.49000095e+00 (|T^5| = 6.80402262e+00) ==> Suspected discontinuity encountered at r=1.50000095e+00 (|T^5| = 5.98922069e+00) ==> Suspected discontinuity encountered at r=1.51000095e+00 (|T^5| = 5.22712892e+00) ==> Suspected discontinuity encountered at r=1.52000095e+00 (|T^5| = 4.58598206e+00) ==> Suspected discontinuity encountered at r=1.53000095e+00 (|T^5| = 4.02087391e+00) ==> Suspected discontinuity encountered at r=1.54000095e+00 (|T^5| = 3.53752213e+00) ==> Suspected discontinuity encountered at r=1.55000095e+00 (|T^5| = 3.10683655e+00) ==> Suspected discontinuity encountered at r=1.56000095e+00 (|T^5| = 2.72879867e+00) ==> Suspected discontinuity encountered at r=1.57000095e+00 (|T^5| = 2.40543233e+00) ==> Suspected discontinuity encountered at r=1.58000095e+00 (|T^5| = 2.11906071e+00) ==> Suspected discontinuity encountered at r=1.59000095e+00 (|T^5| = 1.86925128e+00) ==> Suspected discontinuity encountered at r=1.60000095e+00 (|T^5| = 1.64620748e+00) ==> Suspected discontinuity encountered at r=1.61000095e+00 (|T^5| = 1.45828315e+00) ==> Suspected discontinuity encountered at r=1.62000095e+00 (|T^5| = 1.28451069e+00) ==> Suspected discontinuity encountered at r=1.63000095e+00 (|T^5| = 1.13967285e+00) ==> Suspected discontinuity encountered at r=1.64000095e+00 (|T^5| = 1.00692949e+00) ==> Suspected discontinuity encountered at r=1.02300010e+01 (|T^5| = 7.41680584e+00) ----------------------------------------------------------------------------------------------------- DIMER B--Kr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.01000401e+00 -2.26519686e-01 32 64 none Cutoff separation: 7.16282500e+00 -4.02774846e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -4.02774846e-13 yes 1st-Deriv 1.85391780e-04 ** NO ** 2nd-Deriv -1.81101597e-04 ** NO ** 3rd-Deriv 2.02130653e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.00500,7.16282] at 616 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BKr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BKr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BKr.dat") ==> Suspected discontinuity encountered at r=1.02500201e+00 (|T^5| = 1.51310756e+00) ==> Suspected discontinuity encountered at r=1.03500201e+00 (|T^5| = 1.25909099e+00) ==> Suspected discontinuity encountered at r=1.04500201e+00 (|T^5| = 1.04956515e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BKr.dat") ==> Suspected discontinuity encountered at r=1.02500201e+00 (|T^5| = 2.79421723e+01) ==> Suspected discontinuity encountered at r=1.03500201e+00 (|T^5| = 2.30278360e+01) ==> Suspected discontinuity encountered at r=1.04500201e+00 (|T^5| = 1.90139108e+01) ==> Suspected discontinuity encountered at r=1.05500201e+00 (|T^5| = 1.57258812e+01) ==> Suspected discontinuity encountered at r=1.06500201e+00 (|T^5| = 1.30332354e+01) ==> Suspected discontinuity encountered at r=1.07500201e+00 (|T^5| = 1.08157855e+01) ==> Suspected discontinuity encountered at r=1.08500201e+00 (|T^5| = 8.99613514e+00) ==> Suspected discontinuity encountered at r=1.09500201e+00 (|T^5| = 7.49035527e+00) ==> Suspected discontinuity encountered at r=1.10500201e+00 (|T^5| = 6.25127467e+00) ==> Suspected discontinuity encountered at r=1.11500201e+00 (|T^5| = 5.22299550e+00) ==> Suspected discontinuity encountered at r=1.12500201e+00 (|T^5| = 4.37103912e+00) ==> Suspected discontinuity encountered at r=1.13500201e+00 (|T^5| = 3.66486023e+00) ==> Suspected discontinuity encountered at r=1.14500201e+00 (|T^5| = 3.07653975e+00) ==> Suspected discontinuity encountered at r=1.15500201e+00 (|T^5| = 2.58756384e+00) ==> Suspected discontinuity encountered at r=1.16500201e+00 (|T^5| = 2.17801254e+00) ==> Suspected discontinuity encountered at r=1.17500201e+00 (|T^5| = 1.83764614e+00) ==> Suspected discontinuity encountered at r=1.18500201e+00 (|T^5| = 1.55171138e+00) ==> Suspected discontinuity encountered at r=1.19500201e+00 (|T^5| = 1.31186490e+00) ==> Suspected discontinuity encountered at r=1.20500201e+00 (|T^5| = 1.11198565e+00) ----------------------------------------------------------------------------------------------------- DIMER B--La ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.92000083e+00 -2.72065127e+00 34 68 none Cutoff separation: 1.04057050e+01 -1.57859142e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.57859142e-12 yes 1st-Deriv 1.53272245e-03 ** NO ** 2nd-Deriv -1.03064276e-03 ** NO ** 3rd-Deriv 7.91828079e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.46000,10.40570] at 895 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BLa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BLa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BLa.dat") ==> Suspected discontinuity encountered at r=1.48000042e+00 (|T^5| = 1.53150480e+00) ==> Suspected discontinuity encountered at r=1.49000042e+00 (|T^5| = 1.34799090e+00) ==> Suspected discontinuity encountered at r=1.50000042e+00 (|T^5| = 1.18758756e+00) ==> Suspected discontinuity encountered at r=1.51000042e+00 (|T^5| = 1.04701333e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BLa.dat") ==> Suspected discontinuity encountered at r=1.48000042e+00 (|T^5| = 1.95302478e+01) ==> Suspected discontinuity encountered at r=1.49000042e+00 (|T^5| = 1.72013468e+01) ==> Suspected discontinuity encountered at r=1.50000042e+00 (|T^5| = 1.49595105e+01) ==> Suspected discontinuity encountered at r=1.51000042e+00 (|T^5| = 1.31737630e+01) ==> Suspected discontinuity encountered at r=1.52000042e+00 (|T^5| = 1.15040801e+01) ==> Suspected discontinuity encountered at r=1.53000042e+00 (|T^5| = 1.01011653e+01) ==> Suspected discontinuity encountered at r=1.54000042e+00 (|T^5| = 8.89132749e+00) ==> Suspected discontinuity encountered at r=1.55000042e+00 (|T^5| = 7.78150461e+00) ==> Suspected discontinuity encountered at r=1.56000042e+00 (|T^5| = 6.87969820e+00) ==> Suspected discontinuity encountered at r=1.57000042e+00 (|T^5| = 6.03384703e+00) ==> Suspected discontinuity encountered at r=1.58000042e+00 (|T^5| = 5.31005795e+00) ==> Suspected discontinuity encountered at r=1.59000042e+00 (|T^5| = 4.70995002e+00) ==> Suspected discontinuity encountered at r=1.60000042e+00 (|T^5| = 4.13248139e+00) ==> Suspected discontinuity encountered at r=1.61000042e+00 (|T^5| = 3.65242096e+00) ==> Suspected discontinuity encountered at r=1.62000042e+00 (|T^5| = 3.23818750e+00) ==> Suspected discontinuity encountered at r=1.63000042e+00 (|T^5| = 2.85577580e+00) ==> Suspected discontinuity encountered at r=1.64000042e+00 (|T^5| = 2.53090951e+00) ==> Suspected discontinuity encountered at r=1.65000042e+00 (|T^5| = 2.23744171e+00) ==> Suspected discontinuity encountered at r=1.66000042e+00 (|T^5| = 1.99165337e+00) ==> Suspected discontinuity encountered at r=1.67000042e+00 (|T^5| = 1.76057317e+00) ==> Suspected discontinuity encountered at r=1.68000042e+00 (|T^5| = 1.55907116e+00) ==> Suspected discontinuity encountered at r=1.69000042e+00 (|T^5| = 1.39434960e+00) ==> Suspected discontinuity encountered at r=1.70000042e+00 (|T^5| = 1.23029409e+00) ==> Suspected discontinuity encountered at r=1.71000042e+00 (|T^5| = 1.11589869e+00) ----------------------------------------------------------------------------------------------------- DIMER B--Li ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.13000082e+00 -1.76306075e+00 31 62 none Cutoff separation: 7.59045501e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.36164626e-03 ** NO ** 2nd-Deriv -1.25523771e-03 ** NO ** 3rd-Deriv 1.32112687e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.06500,7.59046] at 653 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BLi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BLi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BLi.dat") ==> Suspected discontinuity encountered at r=1.08500041e+00 (|T^5| = 8.04814848e+00) ==> Suspected discontinuity encountered at r=1.09500041e+00 (|T^5| = 6.76494422e+00) ==> Suspected discontinuity encountered at r=1.10500041e+00 (|T^5| = 5.69525931e+00) ==> Suspected discontinuity encountered at r=1.11500041e+00 (|T^5| = 4.80213885e+00) ==> Suspected discontinuity encountered at r=1.12500041e+00 (|T^5| = 4.05521223e+00) ==> Suspected discontinuity encountered at r=1.13500041e+00 (|T^5| = 3.42955218e+00) ==> Suspected discontinuity encountered at r=1.14500041e+00 (|T^5| = 2.90468461e+00) ==> Suspected discontinuity encountered at r=1.15500041e+00 (|T^5| = 2.46365509e+00) ==> Suspected discontinuity encountered at r=1.16500041e+00 (|T^5| = 2.09257253e+00) ==> Suspected discontinuity encountered at r=1.17500041e+00 (|T^5| = 1.77982421e+00) ==> Suspected discontinuity encountered at r=1.18500041e+00 (|T^5| = 1.51590166e+00) ==> Suspected discontinuity encountered at r=1.19500041e+00 (|T^5| = 1.29283626e+00) ==> Suspected discontinuity encountered at r=1.20500041e+00 (|T^5| = 1.10405783e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BLi.dat") ==> Suspected discontinuity encountered at r=1.08500041e+00 (|T^5| = 1.40440345e+02) ==> Suspected discontinuity encountered at r=1.09500041e+00 (|T^5| = 1.16967019e+02) ==> Suspected discontinuity encountered at r=1.10500041e+00 (|T^5| = 9.75787784e+01) ==> Suspected discontinuity encountered at r=1.11500041e+00 (|T^5| = 8.15511015e+01) ==> Suspected discontinuity encountered at r=1.12500041e+00 (|T^5| = 6.82669083e+01) ==> Suspected discontinuity encountered at r=1.13500041e+00 (|T^5| = 5.72030016e+01) ==> Suspected discontinuity encountered at r=1.14500041e+00 (|T^5| = 4.80492937e+01) ==> Suspected discontinuity encountered at r=1.15500041e+00 (|T^5| = 4.03947038e+01) ==> Suspected discontinuity encountered at r=1.16500041e+00 (|T^5| = 3.40221138e+01) ==> Suspected discontinuity encountered at r=1.17500041e+00 (|T^5| = 2.86782056e+01) ==> Suspected discontinuity encountered at r=1.18500041e+00 (|T^5| = 2.42424680e+01) ==> Suspected discontinuity encountered at r=1.19500041e+00 (|T^5| = 2.04859370e+01) ==> Suspected discontinuity encountered at r=1.20500041e+00 (|T^5| = 1.73572649e+01) ==> Suspected discontinuity encountered at r=1.21500041e+00 (|T^5| = 1.47182070e+01) ==> Suspected discontinuity encountered at r=1.22500041e+00 (|T^5| = 1.25036220e+01) ==> Suspected discontinuity encountered at r=1.23500041e+00 (|T^5| = 1.06273659e+01) ==> Suspected discontinuity encountered at r=1.24500041e+00 (|T^5| = 9.04964645e+00) ==> Suspected discontinuity encountered at r=1.25500041e+00 (|T^5| = 7.71851275e+00) ==> Suspected discontinuity encountered at r=1.26500041e+00 (|T^5| = 6.58579325e+00) ==> Suspected discontinuity encountered at r=1.27500041e+00 (|T^5| = 5.62954775e+00) ==> Suspected discontinuity encountered at r=1.28500041e+00 (|T^5| = 4.81663494e+00) ==> Suspected discontinuity encountered at r=1.29500041e+00 (|T^5| = 4.13001635e+00) ==> Suspected discontinuity encountered at r=1.30500041e+00 (|T^5| = 3.53727088e+00) ==> Suspected discontinuity encountered at r=1.31500041e+00 (|T^5| = 3.04195731e+00) ==> Suspected discontinuity encountered at r=1.32500041e+00 (|T^5| = 2.61330078e+00) ==> Suspected discontinuity encountered at r=1.33500041e+00 (|T^5| = 2.25017863e+00) ==> Suspected discontinuity encountered at r=1.34500041e+00 (|T^5| = 1.93924853e+00) ==> Suspected discontinuity encountered at r=1.35500041e+00 (|T^5| = 1.67084026e+00) ==> Suspected discontinuity encountered at r=1.36500041e+00 (|T^5| = 1.44543232e+00) ==> Suspected discontinuity encountered at r=1.37500041e+00 (|T^5| = 1.24830788e+00) ==> Suspected discontinuity encountered at r=1.38500041e+00 (|T^5| = 1.07963378e+00) ----------------------------------------------------------------------------------------------------- DIMER B--Lr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.45999905e+00 -1.95435670e+00 32 64 none Cutoff separation: 8.76645501e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.30688842e-03 ** NO ** 2nd-Deriv -1.04313283e-03 ** NO ** 3rd-Deriv 9.50726022e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.23000,8.76646] at 754 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BLr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BLr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BLr.dat") ==> Suspected discontinuity encountered at r=1.24999952e+00 (|T^5| = 3.44563523e+00) ==> Suspected discontinuity encountered at r=1.25999952e+00 (|T^5| = 2.96291485e+00) ==> Suspected discontinuity encountered at r=1.26999952e+00 (|T^5| = 2.55094271e+00) ==> Suspected discontinuity encountered at r=1.27999952e+00 (|T^5| = 2.19875058e+00) ==> Suspected discontinuity encountered at r=1.28999952e+00 (|T^5| = 1.89740058e+00) ==> Suspected discontinuity encountered at r=1.29999952e+00 (|T^5| = 1.63919397e+00) ==> Suspected discontinuity encountered at r=1.30999952e+00 (|T^5| = 1.41772004e+00) ==> Suspected discontinuity encountered at r=1.31999952e+00 (|T^5| = 1.22749664e+00) ==> Suspected discontinuity encountered at r=1.32999952e+00 (|T^5| = 1.06396783e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BLr.dat") ==> Suspected discontinuity encountered at r=1.24999952e+00 (|T^5| = 5.21914456e+01) ==> Suspected discontinuity encountered at r=1.25999952e+00 (|T^5| = 4.45511776e+01) ==> Suspected discontinuity encountered at r=1.26999952e+00 (|T^5| = 3.80476946e+01) ==> Suspected discontinuity encountered at r=1.27999952e+00 (|T^5| = 3.25299093e+01) ==> Suspected discontinuity encountered at r=1.28999952e+00 (|T^5| = 2.78605310e+01) ==> Suspected discontinuity encountered at r=1.29999952e+00 (|T^5| = 2.38970695e+01) ==> Suspected discontinuity encountered at r=1.30999952e+00 (|T^5| = 2.04998056e+01) ==> Suspected discontinuity encountered at r=1.31999952e+00 (|T^5| = 1.76081464e+01) ==> Suspected discontinuity encountered at r=1.32999952e+00 (|T^5| = 1.51658824e+01) ==> Suspected discontinuity encountered at r=1.33999952e+00 (|T^5| = 1.30494504e+01) ==> Suspected discontinuity encountered at r=1.34999952e+00 (|T^5| = 1.12494759e+01) ==> Suspected discontinuity encountered at r=1.35999952e+00 (|T^5| = 9.72677032e+00) ==> Suspected discontinuity encountered at r=1.36999952e+00 (|T^5| = 8.38226710e+00) ==> Suspected discontinuity encountered at r=1.37999952e+00 (|T^5| = 7.26601302e+00) ==> Suspected discontinuity encountered at r=1.38999952e+00 (|T^5| = 6.28677087e+00) ==> Suspected discontinuity encountered at r=1.39999952e+00 (|T^5| = 5.44573414e+00) ==> Suspected discontinuity encountered at r=1.40999952e+00 (|T^5| = 4.73136808e+00) ==> Suspected discontinuity encountered at r=1.41999952e+00 (|T^5| = 4.10727933e+00) ==> Suspected discontinuity encountered at r=1.42999952e+00 (|T^5| = 3.56754556e+00) ==> Suspected discontinuity encountered at r=1.43999952e+00 (|T^5| = 3.10700771e+00) ==> Suspected discontinuity encountered at r=1.44999952e+00 (|T^5| = 2.70828614e+00) ==> Suspected discontinuity encountered at r=1.45999952e+00 (|T^5| = 2.35701215e+00) ==> Suspected discontinuity encountered at r=1.46999952e+00 (|T^5| = 2.06077979e+00) ==> Suspected discontinuity encountered at r=1.47999952e+00 (|T^5| = 1.79829647e+00) ==> Suspected discontinuity encountered at r=1.48999952e+00 (|T^5| = 1.57090429e+00) ==> Suspected discontinuity encountered at r=1.49999952e+00 (|T^5| = 1.37855352e+00) ==> Suspected discontinuity encountered at r=1.50999952e+00 (|T^5| = 1.20350894e+00) ==> Suspected discontinuity encountered at r=1.51999952e+00 (|T^5| = 1.05643706e+00) ----------------------------------------------------------------------------------------------------- DIMER B--Lu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.72000055e+00 -2.06007280e+00 32 64 none Cutoff separation: 9.69295499e+00 -7.76274140e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -7.76274140e-12 yes 1st-Deriv 1.24593820e-03 ** NO ** 2nd-Deriv -8.99407385e-04 ** NO ** 3rd-Deriv 7.41813096e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.36000,9.69295] at 834 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BLu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BLu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BLu.dat") ==> Suspected discontinuity encountered at r=1.38000027e+00 (|T^5| = 1.86224922e+00) ==> Suspected discontinuity encountered at r=1.39000027e+00 (|T^5| = 1.62420747e+00) ==> Suspected discontinuity encountered at r=1.40000027e+00 (|T^5| = 1.41793498e+00) ==> Suspected discontinuity encountered at r=1.41000027e+00 (|T^5| = 1.23905753e+00) ==> Suspected discontinuity encountered at r=1.42000027e+00 (|T^5| = 1.08376526e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BLu.dat") ==> Suspected discontinuity encountered at r=1.38000027e+00 (|T^5| = 2.55906870e+01) ==> Suspected discontinuity encountered at r=1.39000027e+00 (|T^5| = 2.21258798e+01) ==> Suspected discontinuity encountered at r=1.40000027e+00 (|T^5| = 1.91870547e+01) ==> Suspected discontinuity encountered at r=1.41000027e+00 (|T^5| = 1.66577678e+01) ==> Suspected discontinuity encountered at r=1.42000027e+00 (|T^5| = 1.44598546e+01) ==> Suspected discontinuity encountered at r=1.43000027e+00 (|T^5| = 1.25659922e+01) ==> Suspected discontinuity encountered at r=1.44000027e+00 (|T^5| = 1.09502361e+01) ==> Suspected discontinuity encountered at r=1.45000027e+00 (|T^5| = 9.52160573e+00) ==> Suspected discontinuity encountered at r=1.46000027e+00 (|T^5| = 8.31905378e+00) ==> Suspected discontinuity encountered at r=1.47000027e+00 (|T^5| = 7.24519750e+00) ==> Suspected discontinuity encountered at r=1.48000027e+00 (|T^5| = 6.33675751e+00) ==> Suspected discontinuity encountered at r=1.49000027e+00 (|T^5| = 5.54212463e+00) ==> Suspected discontinuity encountered at r=1.50000027e+00 (|T^5| = 4.84165832e+00) ==> Suspected discontinuity encountered at r=1.51000027e+00 (|T^5| = 4.24940176e+00) ==> Suspected discontinuity encountered at r=1.52000027e+00 (|T^5| = 3.71579388e+00) ==> Suspected discontinuity encountered at r=1.53000027e+00 (|T^5| = 3.27391239e+00) ==> Suspected discontinuity encountered at r=1.54000027e+00 (|T^5| = 2.85833972e+00) ==> Suspected discontinuity encountered at r=1.55000027e+00 (|T^5| = 2.52657270e+00) ==> Suspected discontinuity encountered at r=1.56000027e+00 (|T^5| = 2.21129712e+00) ==> Suspected discontinuity encountered at r=1.57000027e+00 (|T^5| = 1.95530050e+00) ==> Suspected discontinuity encountered at r=1.58000027e+00 (|T^5| = 1.71762662e+00) ==> Suspected discontinuity encountered at r=1.59000027e+00 (|T^5| = 1.51348667e+00) ==> Suspected discontinuity encountered at r=1.60000027e+00 (|T^5| = 1.34114305e+00) ==> Suspected discontinuity encountered at r=1.61000027e+00 (|T^5| = 1.17826582e+00) ==> Suspected discontinuity encountered at r=1.62000027e+00 (|T^5| = 1.04567396e+00) ==> Suspected discontinuity encountered at r=9.66000027e+00 (|T^5| = 1.56862529e+01) ----------------------------------------------------------------------------------------------------- DIMER B--Lv ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.60000374e+00 -2.24999256e+00 32 64 none Cutoff separation: 9.26535500e+00 -3.74872485e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -3.74872485e-12 yes 1st-Deriv 1.42358639e-03 ** NO ** 2nd-Deriv -1.07507290e-03 ** NO ** 3rd-Deriv 9.27619990e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.30000,9.26535] at 797 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BLv.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BLv.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BLv.dat") ==> Suspected discontinuity encountered at r=1.32000187e+00 (|T^5| = 2.74663034e+00) ==> Suspected discontinuity encountered at r=1.33000187e+00 (|T^5| = 2.38076306e+00) ==> Suspected discontinuity encountered at r=1.34000187e+00 (|T^5| = 2.06579019e+00) ==> Suspected discontinuity encountered at r=1.35000187e+00 (|T^5| = 1.79438181e+00) ==> Suspected discontinuity encountered at r=1.36000187e+00 (|T^5| = 1.56027212e+00) ==> Suspected discontinuity encountered at r=1.37000187e+00 (|T^5| = 1.35805719e+00) ==> Suspected discontinuity encountered at r=1.38000187e+00 (|T^5| = 1.18324169e+00) ==> Suspected discontinuity encountered at r=1.39000187e+00 (|T^5| = 1.03197863e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BLv.dat") ==> Suspected discontinuity encountered at r=1.32000187e+00 (|T^5| = 3.93673335e+01) ==> Suspected discontinuity encountered at r=1.33000187e+00 (|T^5| = 3.39615882e+01) ==> Suspected discontinuity encountered at r=1.34000187e+00 (|T^5| = 2.91790527e+01) ==> Suspected discontinuity encountered at r=1.35000187e+00 (|T^5| = 2.51753757e+01) ==> Suspected discontinuity encountered at r=1.36000187e+00 (|T^5| = 2.17555372e+01) ==> Suspected discontinuity encountered at r=1.37000187e+00 (|T^5| = 1.87647837e+01) ==> Suspected discontinuity encountered at r=1.38000187e+00 (|T^5| = 1.62540051e+01) ==> Suspected discontinuity encountered at r=1.39000187e+00 (|T^5| = 1.40616315e+01) ==> Suspected discontinuity encountered at r=1.40000187e+00 (|T^5| = 1.21959109e+01) ==> Suspected discontinuity encountered at r=1.41000187e+00 (|T^5| = 1.05812350e+01) ==> Suspected discontinuity encountered at r=1.42000187e+00 (|T^5| = 9.18842780e+00) ==> Suspected discontinuity encountered at r=1.43000187e+00 (|T^5| = 7.98025997e+00) ==> Suspected discontinuity encountered at r=1.44000187e+00 (|T^5| = 6.96880979e+00) ==> Suspected discontinuity encountered at r=1.45000187e+00 (|T^5| = 6.03615537e+00) ==> Suspected discontinuity encountered at r=1.46000187e+00 (|T^5| = 5.29791604e+00) ==> Suspected discontinuity encountered at r=1.47000187e+00 (|T^5| = 4.59491126e+00) ==> Suspected discontinuity encountered at r=1.48000187e+00 (|T^5| = 4.03248037e+00) ==> Suspected discontinuity encountered at r=1.49000187e+00 (|T^5| = 3.51374716e+00) ==> Suspected discontinuity encountered at r=1.50000187e+00 (|T^5| = 3.08561625e+00) ==> Suspected discontinuity encountered at r=1.51000187e+00 (|T^5| = 2.68935106e+00) ==> Suspected discontinuity encountered at r=1.52000187e+00 (|T^5| = 2.37315029e+00) ==> Suspected discontinuity encountered at r=1.53000187e+00 (|T^5| = 2.06685305e+00) ==> Suspected discontinuity encountered at r=1.54000187e+00 (|T^5| = 1.82620412e+00) ==> Suspected discontinuity encountered at r=1.55000187e+00 (|T^5| = 1.59929824e+00) ==> Suspected discontinuity encountered at r=1.56000187e+00 (|T^5| = 1.40902799e+00) ==> Suspected discontinuity encountered at r=1.57000187e+00 (|T^5| = 1.23755520e+00) ==> Suspected discontinuity encountered at r=1.58000187e+00 (|T^5| = 1.09463422e+00) ----------------------------------------------------------------------------------------------------- DIMER B--Mc ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.47000018e+00 -2.35437747e+00 32 64 none Cutoff separation: 8.80205500e+00 -3.16649615e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -3.16649615e-12 yes 1st-Deriv 1.56806053e-03 ** NO ** 2nd-Deriv -1.24650749e-03 ** NO ** 3rd-Deriv 1.13215279e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.23500,8.80205] at 757 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BMc.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BMc.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BMc.dat") ==> Suspected discontinuity encountered at r=1.25500009e+00 (|T^5| = 4.04063121e+00) ==> Suspected discontinuity encountered at r=1.26500009e+00 (|T^5| = 3.47672964e+00) ==> Suspected discontinuity encountered at r=1.27500009e+00 (|T^5| = 2.99498940e+00) ==> Suspected discontinuity encountered at r=1.28500009e+00 (|T^5| = 2.58305408e+00) ==> Suspected discontinuity encountered at r=1.29500009e+00 (|T^5| = 2.23026564e+00) ==> Suspected discontinuity encountered at r=1.30500009e+00 (|T^5| = 1.92785910e+00) ==> Suspected discontinuity encountered at r=1.31500009e+00 (|T^5| = 1.66828931e+00) ==> Suspected discontinuity encountered at r=1.32500009e+00 (|T^5| = 1.44525302e+00) ==> Suspected discontinuity encountered at r=1.33500009e+00 (|T^5| = 1.25336404e+00) ==> Suspected discontinuity encountered at r=1.34500009e+00 (|T^5| = 1.08812295e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BMc.dat") ==> Suspected discontinuity encountered at r=1.25500009e+00 (|T^5| = 6.09965920e+01) ==> Suspected discontinuity encountered at r=1.26500009e+00 (|T^5| = 5.20495406e+01) ==> Suspected discontinuity encountered at r=1.27500009e+00 (|T^5| = 4.45090400e+01) ==> Suspected discontinuity encountered at r=1.28500009e+00 (|T^5| = 3.80631452e+01) ==> Suspected discontinuity encountered at r=1.29500009e+00 (|T^5| = 3.26288117e+01) ==> Suspected discontinuity encountered at r=1.30500009e+00 (|T^5| = 2.79781846e+01) ==> Suspected discontinuity encountered at r=1.31500009e+00 (|T^5| = 2.40509857e+01) ==> Suspected discontinuity encountered at r=1.32500009e+00 (|T^5| = 2.06493850e+01) ==> Suspected discontinuity encountered at r=1.33500009e+00 (|T^5| = 1.77933154e+01) ==> Suspected discontinuity encountered at r=1.34500009e+00 (|T^5| = 1.53240591e+01) ==> Suspected discontinuity encountered at r=1.35500009e+00 (|T^5| = 1.32340412e+01) ==> Suspected discontinuity encountered at r=1.36500009e+00 (|T^5| = 1.13989304e+01) ==> Suspected discontinuity encountered at r=1.37500009e+00 (|T^5| = 9.89951870e+00) ==> Suspected discontinuity encountered at r=1.38500009e+00 (|T^5| = 8.52208119e+00) ==> Suspected discontinuity encountered at r=1.39500009e+00 (|T^5| = 7.40998235e+00) ==> Suspected discontinuity encountered at r=1.40500009e+00 (|T^5| = 6.42553256e+00) ==> Suspected discontinuity encountered at r=1.41500009e+00 (|T^5| = 5.55882539e+00) ==> Suspected discontinuity encountered at r=1.42500009e+00 (|T^5| = 4.85580557e+00) ==> Suspected discontinuity encountered at r=1.43500009e+00 (|T^5| = 4.20338648e+00) ==> Suspected discontinuity encountered at r=1.44500009e+00 (|T^5| = 3.66936111e+00) ==> Suspected discontinuity encountered at r=1.45500009e+00 (|T^5| = 3.19747816e+00) ==> Suspected discontinuity encountered at r=1.46500009e+00 (|T^5| = 2.78434394e+00) ==> Suspected discontinuity encountered at r=1.47500009e+00 (|T^5| = 2.43654865e+00) ==> Suspected discontinuity encountered at r=1.48500009e+00 (|T^5| = 2.12546300e+00) ==> Suspected discontinuity encountered at r=1.49500009e+00 (|T^5| = 1.86014167e+00) ==> Suspected discontinuity encountered at r=1.50500009e+00 (|T^5| = 1.62993924e+00) ==> Suspected discontinuity encountered at r=1.51500009e+00 (|T^5| = 1.42540435e+00) ==> Suspected discontinuity encountered at r=1.52500009e+00 (|T^5| = 1.25271726e+00) ==> Suspected discontinuity encountered at r=1.53500009e+00 (|T^5| = 1.09733345e+00) ----------------------------------------------------------------------------------------------------- DIMER B--Md ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.58000147e+00 -1.17849488e+00 32 64 none Cutoff separation: 9.19405500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 7.51434078e-04 ** NO ** 2nd-Deriv -5.71930613e-04 ** NO ** 3rd-Deriv 4.97042820e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.29000,9.19406] at 791 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BMd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BMd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BMd.dat") ==> Suspected discontinuity encountered at r=1.31000073e+00 (|T^5| = 1.51441266e+00) ==> Suspected discontinuity encountered at r=1.32000073e+00 (|T^5| = 1.31127808e+00) ==> Suspected discontinuity encountered at r=1.33000073e+00 (|T^5| = 1.13657067e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BMd.dat") ==> Suspected discontinuity encountered at r=1.31000073e+00 (|T^5| = 2.18948540e+01) ==> Suspected discontinuity encountered at r=1.32000073e+00 (|T^5| = 1.88224043e+01) ==> Suspected discontinuity encountered at r=1.33000073e+00 (|T^5| = 1.61902575e+01) ==> Suspected discontinuity encountered at r=1.34000073e+00 (|T^5| = 1.39362156e+01) ==> Suspected discontinuity encountered at r=1.35000073e+00 (|T^5| = 1.20322941e+01) ==> Suspected discontinuity encountered at r=1.36000073e+00 (|T^5| = 1.03627269e+01) ==> Suspected discontinuity encountered at r=1.37000073e+00 (|T^5| = 8.98187427e+00) ==> Suspected discontinuity encountered at r=1.38000073e+00 (|T^5| = 7.74171699e+00) ==> Suspected discontinuity encountered at r=1.39000073e+00 (|T^5| = 6.72333485e+00) ==> Suspected discontinuity encountered at r=1.40000073e+00 (|T^5| = 5.82114449e+00) ==> Suspected discontinuity encountered at r=1.41000073e+00 (|T^5| = 5.04557969e+00) ==> Suspected discontinuity encountered at r=1.42000073e+00 (|T^5| = 4.39559153e+00) ==> Suspected discontinuity encountered at r=1.43000073e+00 (|T^5| = 3.80337313e+00) ==> Suspected discontinuity encountered at r=1.44000073e+00 (|T^5| = 3.32631492e+00) ==> Suspected discontinuity encountered at r=1.45000073e+00 (|T^5| = 2.88928777e+00) ==> Suspected discontinuity encountered at r=1.46000073e+00 (|T^5| = 2.51916196e+00) ==> Suspected discontinuity encountered at r=1.47000073e+00 (|T^5| = 2.20104085e+00) ==> Suspected discontinuity encountered at r=1.48000073e+00 (|T^5| = 1.92229681e+00) ==> Suspected discontinuity encountered at r=1.49000073e+00 (|T^5| = 1.67725729e+00) ==> Suspected discontinuity encountered at r=1.50000073e+00 (|T^5| = 1.47256686e+00) ==> Suspected discontinuity encountered at r=1.51000073e+00 (|T^5| = 1.28780146e+00) ==> Suspected discontinuity encountered at r=1.52000073e+00 (|T^5| = 1.12589105e+00) ----------------------------------------------------------------------------------------------------- DIMER B--Mg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.25999876e+00 -4.82380164e-01 31 62 none Cutoff separation: 8.05370500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.51125073e-04 ** NO ** 2nd-Deriv -3.05073918e-04 ** NO ** 3rd-Deriv 3.02719824e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.13000,8.05371] at 693 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BMg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BMg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BMg.dat") ==> Suspected discontinuity encountered at r=1.14999938e+00 (|T^5| = 1.49038874e+00) ==> Suspected discontinuity encountered at r=1.15999938e+00 (|T^5| = 1.26501557e+00) ==> Suspected discontinuity encountered at r=1.16999938e+00 (|T^5| = 1.07524606e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BMg.dat") ==> Suspected discontinuity encountered at r=1.14999938e+00 (|T^5| = 2.45346694e+01) ==> Suspected discontinuity encountered at r=1.15999938e+00 (|T^5| = 2.06505831e+01) ==> Suspected discontinuity encountered at r=1.16999938e+00 (|T^5| = 1.74071718e+01) ==> Suspected discontinuity encountered at r=1.17999938e+00 (|T^5| = 1.46850182e+01) ==> Suspected discontinuity encountered at r=1.18999938e+00 (|T^5| = 1.24144792e+01) ==> Suspected discontinuity encountered at r=1.19999938e+00 (|T^5| = 1.05075011e+01) ==> Suspected discontinuity encountered at r=1.20999938e+00 (|T^5| = 8.90181910e+00) ==> Suspected discontinuity encountered at r=1.21999938e+00 (|T^5| = 7.56205515e+00) ==> Suspected discontinuity encountered at r=1.22999938e+00 (|T^5| = 6.41771821e+00) ==> Suspected discontinuity encountered at r=1.23999938e+00 (|T^5| = 5.46768880e+00) ==> Suspected discontinuity encountered at r=1.24999938e+00 (|T^5| = 4.65489655e+00) ==> Suspected discontinuity encountered at r=1.25999938e+00 (|T^5| = 3.97256967e+00) ==> Suspected discontinuity encountered at r=1.26999938e+00 (|T^5| = 3.39295345e+00) ==> Suspected discontinuity encountered at r=1.27999938e+00 (|T^5| = 2.90196599e+00) ==> Suspected discontinuity encountered at r=1.28999938e+00 (|T^5| = 2.48390197e+00) ==> Suspected discontinuity encountered at r=1.29999938e+00 (|T^5| = 2.13173287e+00) ==> Suspected discontinuity encountered at r=1.30999938e+00 (|T^5| = 1.82612230e+00) ==> Suspected discontinuity encountered at r=1.31999938e+00 (|T^5| = 1.57301010e+00) ==> Suspected discontinuity encountered at r=1.32999938e+00 (|T^5| = 1.34972834e+00) ==> Suspected discontinuity encountered at r=1.33999938e+00 (|T^5| = 1.16552745e+00) ==> Suspected discontinuity encountered at r=1.34999938e+00 (|T^5| = 1.00173486e+00) ----------------------------------------------------------------------------------------------------- DIMER B--Mn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.24000210e+00 -1.33282102e+00 31 62 none Cutoff separation: 7.98245000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 9.78818751e-04 ** NO ** 2nd-Deriv -8.57992061e-04 ** NO ** 3rd-Deriv 8.59213292e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.12000,7.98245] at 687 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BMn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BMn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BMn.dat") ==> Suspected discontinuity encountered at r=1.14000105e+00 (|T^5| = 4.36664610e+00) ==> Suspected discontinuity encountered at r=1.15000105e+00 (|T^5| = 3.70108819e+00) ==> Suspected discontinuity encountered at r=1.16000105e+00 (|T^5| = 3.14144351e+00) ==> Suspected discontinuity encountered at r=1.17000105e+00 (|T^5| = 2.67015488e+00) ==> Suspected discontinuity encountered at r=1.18000105e+00 (|T^5| = 2.27269008e+00) ==> Suspected discontinuity encountered at r=1.19000105e+00 (|T^5| = 1.93702893e+00) ==> Suspected discontinuity encountered at r=1.20000105e+00 (|T^5| = 1.65312311e+00) ==> Suspected discontinuity encountered at r=1.21000105e+00 (|T^5| = 1.41268288e+00) ==> Suspected discontinuity encountered at r=1.22000105e+00 (|T^5| = 1.20876287e+00) ==> Suspected discontinuity encountered at r=1.23000105e+00 (|T^5| = 1.03559993e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BMn.dat") ==> Suspected discontinuity encountered at r=1.14000105e+00 (|T^5| = 7.25321192e+01) ==> Suspected discontinuity encountered at r=1.15000105e+00 (|T^5| = 6.09298861e+01) ==> Suspected discontinuity encountered at r=1.16000105e+00 (|T^5| = 5.12956506e+01) ==> Suspected discontinuity encountered at r=1.17000105e+00 (|T^5| = 4.32083212e+01) ==> Suspected discontinuity encountered at r=1.18000105e+00 (|T^5| = 3.64850765e+01) ==> Suspected discontinuity encountered at r=1.19000105e+00 (|T^5| = 3.08179685e+01) ==> Suspected discontinuity encountered at r=1.20000105e+00 (|T^5| = 2.60965948e+01) ==> Suspected discontinuity encountered at r=1.21000105e+00 (|T^5| = 2.21129029e+01) ==> Suspected discontinuity encountered at r=1.22000105e+00 (|T^5| = 1.87677235e+01) ==> Suspected discontinuity encountered at r=1.23000105e+00 (|T^5| = 1.59463137e+01) ==> Suspected discontinuity encountered at r=1.24000105e+00 (|T^5| = 1.35714900e+01) ==> Suspected discontinuity encountered at r=1.25000105e+00 (|T^5| = 1.15646347e+01) ==> Suspected discontinuity encountered at r=1.26000105e+00 (|T^5| = 9.86221984e+00) ==> Suspected discontinuity encountered at r=1.27000105e+00 (|T^5| = 8.42526049e+00) ==> Suspected discontinuity encountered at r=1.28000105e+00 (|T^5| = 7.21033360e+00) ==> Suspected discontinuity encountered at r=1.29000105e+00 (|T^5| = 6.16241780e+00) ==> Suspected discontinuity encountered at r=1.30000105e+00 (|T^5| = 5.29786747e+00) ==> Suspected discontinuity encountered at r=1.31000105e+00 (|T^5| = 4.53472503e+00) ==> Suspected discontinuity encountered at r=1.32000105e+00 (|T^5| = 3.90199042e+00) ==> Suspected discontinuity encountered at r=1.33000105e+00 (|T^5| = 3.35810777e+00) ==> Suspected discontinuity encountered at r=1.34000105e+00 (|T^5| = 2.88787484e+00) ==> Suspected discontinuity encountered at r=1.35000105e+00 (|T^5| = 2.49335419e+00) ==> Suspected discontinuity encountered at r=1.36000105e+00 (|T^5| = 2.14997291e+00) ==> Suspected discontinuity encountered at r=1.37000105e+00 (|T^5| = 1.85902856e+00) ==> Suspected discontinuity encountered at r=1.38000105e+00 (|T^5| = 1.60695878e+00) ==> Suspected discontinuity encountered at r=1.39000105e+00 (|T^5| = 1.39241049e+00) ==> Suspected discontinuity encountered at r=1.40000105e+00 (|T^5| = 1.20584561e+00) ==> Suspected discontinuity encountered at r=1.41000105e+00 (|T^5| = 1.04680992e+00) ==> Suspected discontinuity encountered at r=7.95000105e+00 (|T^5| = 1.97004369e+01) ----------------------------------------------------------------------------------------------------- DIMER B--Mo ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.39000232e+00 -3.64026320e+00 33 66 none Cutoff separation: 8.51700499e+00 -1.33408228e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.33408228e-11 yes 1st-Deriv 2.50557702e-03 ** NO ** 2nd-Deriv -2.05843428e-03 ** NO ** 3rd-Deriv 1.93216556e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.19500,8.51700] at 733 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BMo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BMo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BMo.dat") ==> Suspected discontinuity encountered at r=1.21500116e+00 (|T^5| = 7.77078276e+00) ==> Suspected discontinuity encountered at r=1.22500116e+00 (|T^5| = 6.65343547e+00) ==> Suspected discontinuity encountered at r=1.23500116e+00 (|T^5| = 5.70397970e+00) ==> Suspected discontinuity encountered at r=1.24500116e+00 (|T^5| = 4.89599521e+00) ==> Suspected discontinuity encountered at r=1.25500116e+00 (|T^5| = 4.20760322e+00) ==> Suspected discontinuity encountered at r=1.26500116e+00 (|T^5| = 3.62031612e+00) ==> Suspected discontinuity encountered at r=1.27500116e+00 (|T^5| = 3.11871130e+00) ==> Suspected discontinuity encountered at r=1.28500116e+00 (|T^5| = 2.68966475e+00) ==> Suspected discontinuity encountered at r=1.29500116e+00 (|T^5| = 2.32233348e+00) ==> Suspected discontinuity encountered at r=1.30500116e+00 (|T^5| = 2.00741154e+00) ==> Suspected discontinuity encountered at r=1.31500116e+00 (|T^5| = 1.73711760e+00) ==> Suspected discontinuity encountered at r=1.32500116e+00 (|T^5| = 1.50483675e+00) ==> Suspected discontinuity encountered at r=1.33500116e+00 (|T^5| = 1.30506002e+00) ==> Suspected discontinuity encountered at r=1.34500116e+00 (|T^5| = 1.13295391e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BMo.dat") ==> Suspected discontinuity encountered at r=1.21500116e+00 (|T^5| = 1.21151163e+02) ==> Suspected discontinuity encountered at r=1.22500116e+00 (|T^5| = 1.02858897e+02) ==> Suspected discontinuity encountered at r=1.23500116e+00 (|T^5| = 8.74706696e+01) ==> Suspected discontinuity encountered at r=1.24500116e+00 (|T^5| = 7.45014421e+01) ==> Suspected discontinuity encountered at r=1.25500116e+00 (|T^5| = 6.34770662e+01) ==> Suspected discontinuity encountered at r=1.26500116e+00 (|T^5| = 5.42355096e+01) ==> Suspected discontinuity encountered at r=1.27500116e+00 (|T^5| = 4.63210442e+01) ==> Suspected discontinuity encountered at r=1.28500116e+00 (|T^5| = 3.96568195e+01) ==> Suspected discontinuity encountered at r=1.29500116e+00 (|T^5| = 3.39756047e+01) ==> Suspected discontinuity encountered at r=1.30500116e+00 (|T^5| = 2.91356013e+01) ==> Suspected discontinuity encountered at r=1.31500116e+00 (|T^5| = 2.50308038e+01) ==> Suspected discontinuity encountered at r=1.32500116e+00 (|T^5| = 2.15232878e+01) ==> Suspected discontinuity encountered at r=1.33500116e+00 (|T^5| = 1.85156057e+01) ==> Suspected discontinuity encountered at r=1.34500116e+00 (|T^5| = 1.59603881e+01) ==> Suspected discontinuity encountered at r=1.35500116e+00 (|T^5| = 1.37786264e+01) ==> Suspected discontinuity encountered at r=1.36500116e+00 (|T^5| = 1.18825366e+01) ==> Suspected discontinuity encountered at r=1.37500116e+00 (|T^5| = 1.02791988e+01) ==> Suspected discontinuity encountered at r=1.38500116e+00 (|T^5| = 8.90683592e+00) ==> Suspected discontinuity encountered at r=1.39500116e+00 (|T^5| = 7.69615968e+00) ==> Suspected discontinuity encountered at r=1.40500116e+00 (|T^5| = 6.68975639e+00) ==> Suspected discontinuity encountered at r=1.41500116e+00 (|T^5| = 5.80565110e+00) ==> Suspected discontinuity encountered at r=1.42500116e+00 (|T^5| = 5.03101611e+00) ==> Suspected discontinuity encountered at r=1.43500116e+00 (|T^5| = 4.39790681e+00) ==> Suspected discontinuity encountered at r=1.44500116e+00 (|T^5| = 3.80939609e+00) ==> Suspected discontinuity encountered at r=1.45500116e+00 (|T^5| = 3.33087493e+00) ==> Suspected discontinuity encountered at r=1.46500116e+00 (|T^5| = 2.90209697e+00) ==> Suspected discontinuity encountered at r=1.47500116e+00 (|T^5| = 2.53237419e+00) ==> Suspected discontinuity encountered at r=1.48500116e+00 (|T^5| = 2.21707548e+00) ==> Suspected discontinuity encountered at r=1.49500116e+00 (|T^5| = 1.93443063e+00) ==> Suspected discontinuity encountered at r=1.50500116e+00 (|T^5| = 1.69670470e+00) ==> Suspected discontinuity encountered at r=1.51500116e+00 (|T^5| = 1.48541017e+00) ==> Suspected discontinuity encountered at r=1.52500116e+00 (|T^5| = 1.30303754e+00) ==> Suspected discontinuity encountered at r=1.53500116e+00 (|T^5| = 1.14314172e+00) ==> Suspected discontinuity encountered at r=1.54500116e+00 (|T^5| = 1.00526271e+00) ==> Suspected discontinuity encountered at r=8.48500116e+00 (|T^5| = 5.27320017e+01) ----------------------------------------------------------------------------------------------------- DIMER B--Mt ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.14000196e+00 -3.14142889e+00 31 62 none Cutoff separation: 7.62609000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.41486064e-03 ** NO ** 2nd-Deriv -2.21570199e-03 ** NO ** 3rd-Deriv 2.32237265e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.07000,7.62609] at 656 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BMt.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BMt.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BMt.dat") ==> Suspected discontinuity encountered at r=1.09000098e+00 (|T^5| = 1.39050489e+01) ==> Suspected discontinuity encountered at r=1.10000098e+00 (|T^5| = 1.16972827e+01) ==> Suspected discontinuity encountered at r=1.11000098e+00 (|T^5| = 9.85535310e+00) ==> Suspected discontinuity encountered at r=1.12000098e+00 (|T^5| = 8.31617641e+00) ==> Suspected discontinuity encountered at r=1.13000098e+00 (|T^5| = 7.02792992e+00) ==> Suspected discontinuity encountered at r=1.14000098e+00 (|T^5| = 5.94803896e+00) ==> Suspected discontinuity encountered at r=1.15000098e+00 (|T^5| = 5.04132625e+00) ==> Suspected discontinuity encountered at r=1.16000098e+00 (|T^5| = 4.27897248e+00) ==> Suspected discontinuity encountered at r=1.17000098e+00 (|T^5| = 3.63697033e+00) ==> Suspected discontinuity encountered at r=1.18000098e+00 (|T^5| = 3.09554252e+00) ==> Suspected discontinuity encountered at r=1.19000098e+00 (|T^5| = 2.63829346e+00) ==> Suspected discontinuity encountered at r=1.20000098e+00 (|T^5| = 2.25156873e+00) ==> Suspected discontinuity encountered at r=1.21000098e+00 (|T^5| = 1.92404885e+00) ==> Suspected discontinuity encountered at r=1.22000098e+00 (|T^5| = 1.64628879e+00) ==> Suspected discontinuity encountered at r=1.23000098e+00 (|T^5| = 1.41039936e+00) ==> Suspected discontinuity encountered at r=1.24000098e+00 (|T^5| = 1.20982789e+00) ==> Suspected discontinuity encountered at r=1.25000098e+00 (|T^5| = 1.03903835e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BMt.dat") ==> Suspected discontinuity encountered at r=1.09000098e+00 (|T^5| = 2.41491401e+02) ==> Suspected discontinuity encountered at r=1.10000098e+00 (|T^5| = 2.01357255e+02) ==> Suspected discontinuity encountered at r=1.11000098e+00 (|T^5| = 1.68114564e+02) ==> Suspected discontinuity encountered at r=1.12000098e+00 (|T^5| = 1.40569810e+02) ==> Suspected discontinuity encountered at r=1.13000098e+00 (|T^5| = 1.17788765e+02) ==> Suspected discontinuity encountered at r=1.14000098e+00 (|T^5| = 9.88046265e+01) ==> Suspected discontinuity encountered at r=1.15000098e+00 (|T^5| = 8.29997737e+01) ==> Suspected discontinuity encountered at r=1.16000098e+00 (|T^5| = 6.98777101e+01) ==> Suspected discontinuity encountered at r=1.17000098e+00 (|T^5| = 5.88651812e+01) ==> Suspected discontinuity encountered at r=1.18000098e+00 (|T^5| = 4.96895511e+01) ==> Suspected discontinuity encountered at r=1.19000098e+00 (|T^5| = 4.19853180e+01) ==> Suspected discontinuity encountered at r=1.20000098e+00 (|T^5| = 3.55560095e+01) ==> Suspected discontinuity encountered at r=1.21000098e+00 (|T^5| = 3.01057674e+01) ==> Suspected discontinuity encountered at r=1.22000098e+00 (|T^5| = 2.55768809e+01) ==> Suspected discontinuity encountered at r=1.23000098e+00 (|T^5| = 2.17122015e+01) ==> Suspected discontinuity encountered at r=1.24000098e+00 (|T^5| = 1.84917405e+01) ==> Suspected discontinuity encountered at r=1.25000098e+00 (|T^5| = 1.57485818e+01) ==> Suspected discontinuity encountered at r=1.26000098e+00 (|T^5| = 1.34349719e+01) ==> Suspected discontinuity encountered at r=1.27000098e+00 (|T^5| = 1.14723474e+01) ==> Suspected discontinuity encountered at r=1.28000098e+00 (|T^5| = 9.82253052e+00) ==> Suspected discontinuity encountered at r=1.29000098e+00 (|T^5| = 8.39557706e+00) ==> Suspected discontinuity encountered at r=1.30000098e+00 (|T^5| = 7.20939338e+00) ==> Suspected discontinuity encountered at r=1.31000098e+00 (|T^5| = 6.18248277e+00) ==> Suspected discontinuity encountered at r=1.32000098e+00 (|T^5| = 5.30860599e+00) ==> Suspected discontinuity encountered at r=1.33000098e+00 (|T^5| = 4.57732694e+00) ==> Suspected discontinuity encountered at r=1.34000098e+00 (|T^5| = 3.93084350e+00) ==> Suspected discontinuity encountered at r=1.35000098e+00 (|T^5| = 3.39465261e+00) ==> Suspected discontinuity encountered at r=1.36000098e+00 (|T^5| = 2.93105760e+00) ==> Suspected discontinuity encountered at r=1.37000098e+00 (|T^5| = 2.52861100e+00) ==> Suspected discontinuity encountered at r=1.38000098e+00 (|T^5| = 2.18872518e+00) ==> Suspected discontinuity encountered at r=1.39000098e+00 (|T^5| = 1.89732229e+00) ==> Suspected discontinuity encountered at r=1.40000098e+00 (|T^5| = 1.63978033e+00) ==> Suspected discontinuity encountered at r=1.41000098e+00 (|T^5| = 1.42759705e+00) ==> Suspected discontinuity encountered at r=1.42000098e+00 (|T^5| = 1.23582655e+00) ==> Suspected discontinuity encountered at r=1.43000098e+00 (|T^5| = 1.07734134e+00) ----------------------------------------------------------------------------------------------------- DIMER B--N ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.56000336e+00 -5.37431903e+00 29 58 none Cutoff separation: 5.55920500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 5.66736371e-03 ** NO ** 2nd-Deriv -7.13327440e-03 ** NO ** 3rd-Deriv 1.02549841e-02 ** NO ** C o n t i n u i t y Checking continuity for r = [0.78000,5.55921] at 478 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BN.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BN.dat") ==> Suspected discontinuity encountered at r=8.00001682e-01 (|T^5| = 8.31536342e+00) ==> Suspected discontinuity encountered at r=8.10001682e-01 (|T^5| = 6.65588504e+00) ==> Suspected discontinuity encountered at r=8.20001682e-01 (|T^5| = 5.34205862e+00) ==> Suspected discontinuity encountered at r=8.30001682e-01 (|T^5| = 4.29893653e+00) ==> Suspected discontinuity encountered at r=8.40001682e-01 (|T^5| = 3.46844863e+00) ==> Suspected discontinuity encountered at r=8.50001682e-01 (|T^5| = 2.80546353e+00) ==> Suspected discontinuity encountered at r=8.60001682e-01 (|T^5| = 2.27480049e+00) ==> Suspected discontinuity encountered at r=8.70001682e-01 (|T^5| = 1.84895526e+00) ==> Suspected discontinuity encountered at r=8.80001682e-01 (|T^5| = 1.50636365e+00) ==> Suspected discontinuity encountered at r=8.90001682e-01 (|T^5| = 1.23007134e+00) ==> Suspected discontinuity encountered at r=9.00001682e-01 (|T^5| = 1.00671217e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BN.dat") ==> Suspected discontinuity encountered at r=8.00001682e-01 (|T^5| = 1.86240542e+02) ==> Suspected discontinuity encountered at r=8.10001682e-01 (|T^5| = 1.47244823e+02) ==> Suspected discontinuity encountered at r=8.20001682e-01 (|T^5| = 1.16748500e+02) ==> Suspected discontinuity encountered at r=8.30001682e-01 (|T^5| = 9.28275992e+01) ==> Suspected discontinuity encountered at r=8.40001682e-01 (|T^5| = 7.40097330e+01) ==> Suspected discontinuity encountered at r=8.50001682e-01 (|T^5| = 5.91640070e+01) ==> Suspected discontinuity encountered at r=8.60001682e-01 (|T^5| = 4.74195549e+01) ==> Suspected discontinuity encountered at r=8.70001682e-01 (|T^5| = 3.81031206e+01) ==> Suspected discontinuity encountered at r=8.80001682e-01 (|T^5| = 3.06932570e+01) ==> Suspected discontinuity encountered at r=8.90001682e-01 (|T^5| = 2.47844444e+01) ==> Suspected discontinuity encountered at r=9.00001682e-01 (|T^5| = 2.00607177e+01) ==> Suspected discontinuity encountered at r=9.10001682e-01 (|T^5| = 1.62749884e+01) ==> Suspected discontinuity encountered at r=9.20001682e-01 (|T^5| = 1.32336924e+01) ==> Suspected discontinuity encountered at r=9.30001682e-01 (|T^5| = 1.07846177e+01) ==> Suspected discontinuity encountered at r=9.40001682e-01 (|T^5| = 8.80789450e+00) ==> Suspected discontinuity encountered at r=9.50001682e-01 (|T^5| = 7.20878810e+00) ==> Suspected discontinuity encountered at r=9.60001682e-01 (|T^5| = 5.91229900e+00) ==> Suspected discontinuity encountered at r=9.70001682e-01 (|T^5| = 4.85885369e+00) ==> Suspected discontinuity encountered at r=9.80001682e-01 (|T^5| = 4.00110639e+00) ==> Suspected discontinuity encountered at r=9.90001682e-01 (|T^5| = 3.30119618e+00) ==> Suspected discontinuity encountered at r=1.00000168e+00 (|T^5| = 2.72896110e+00) ==> Suspected discontinuity encountered at r=1.01000168e+00 (|T^5| = 2.26013882e+00) ==> Suspected discontinuity encountered at r=1.02000168e+00 (|T^5| = 1.87530641e+00) ==> Suspected discontinuity encountered at r=1.03000168e+00 (|T^5| = 1.55880427e+00) ==> Suspected discontinuity encountered at r=1.04000168e+00 (|T^5| = 1.29800918e+00) ==> Suspected discontinuity encountered at r=1.05000168e+00 (|T^5| = 1.08271773e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BN.dat") ==> Suspected discontinuity encountered at r=8.00001682e-01 (|T^5| = 4.40306917e+03) ==> Suspected discontinuity encountered at r=8.10001682e-01 (|T^5| = 3.43828342e+03) ==> Suspected discontinuity encountered at r=8.20001682e-01 (|T^5| = 2.69315081e+03) ==> Suspected discontinuity encountered at r=8.30001682e-01 (|T^5| = 2.11565066e+03) ==> Suspected discontinuity encountered at r=8.40001682e-01 (|T^5| = 1.66687938e+03) ==> Suspected discontinuity encountered at r=8.50001682e-01 (|T^5| = 1.31684310e+03) ==> Suspected discontinuity encountered at r=8.60001682e-01 (|T^5| = 1.04328915e+03) ==> Suspected discontinuity encountered at r=8.70001682e-01 (|T^5| = 8.28753718e+02) ==> Suspected discontinuity encountered at r=8.80001682e-01 (|T^5| = 6.60014529e+02) ==> Suspected discontinuity encountered at r=8.90001682e-01 (|T^5| = 5.27023240e+02) ==> Suspected discontinuity encountered at r=9.00001682e-01 (|T^5| = 4.21868323e+02) ==> Suspected discontinuity encountered at r=9.10001682e-01 (|T^5| = 3.38520179e+02) ==> Suspected discontinuity encountered at r=9.20001682e-01 (|T^5| = 2.72294536e+02) ==> Suspected discontinuity encountered at r=9.30001682e-01 (|T^5| = 2.19522898e+02) ==> Suspected discontinuity encountered at r=9.40001682e-01 (|T^5| = 1.77408960e+02) ==> Suspected discontinuity encountered at r=9.50001682e-01 (|T^5| = 1.43675893e+02) ==> Suspected discontinuity encountered at r=9.60001682e-01 (|T^5| = 1.16614225e+02) ==> Suspected discontinuity encountered at r=9.70001682e-01 (|T^5| = 9.48708646e+01) ==> Suspected discontinuity encountered at r=9.80001682e-01 (|T^5| = 7.73174534e+01) ==> Suspected discontinuity encountered at r=9.90001682e-01 (|T^5| = 6.31639717e+01) ==> Suspected discontinuity encountered at r=1.00000168e+00 (|T^5| = 5.16935580e+01) ==> Suspected discontinuity encountered at r=1.01000168e+00 (|T^5| = 4.23965868e+01) ==> Suspected discontinuity encountered at r=1.02000168e+00 (|T^5| = 3.48305013e+01) ==> Suspected discontinuity encountered at r=1.03000168e+00 (|T^5| = 2.86835324e+01) ==> Suspected discontinuity encountered at r=1.04000168e+00 (|T^5| = 2.36477759e+01) ==> Suspected discontinuity encountered at r=1.05000168e+00 (|T^5| = 1.95458175e+01) ==> Suspected discontinuity encountered at r=1.06000168e+00 (|T^5| = 1.61783570e+01) ==> Suspected discontinuity encountered at r=1.07000168e+00 (|T^5| = 1.34143090e+01) ==> Suspected discontinuity encountered at r=1.08000168e+00 (|T^5| = 1.11430824e+01) ==> Suspected discontinuity encountered at r=1.09000168e+00 (|T^5| = 9.27352466e+00) ==> Suspected discontinuity encountered at r=1.10000168e+00 (|T^5| = 7.72669342e+00) ==> Suspected discontinuity encountered at r=1.11000168e+00 (|T^5| = 6.45143892e+00) ==> Suspected discontinuity encountered at r=1.12000168e+00 (|T^5| = 5.39462543e+00) ==> Suspected discontinuity encountered at r=1.13000168e+00 (|T^5| = 4.51724393e+00) ==> Suspected discontinuity encountered at r=1.14000168e+00 (|T^5| = 3.78888732e+00) ==> Suspected discontinuity encountered at r=1.15000168e+00 (|T^5| = 3.18319647e+00) ==> Suspected discontinuity encountered at r=1.16000168e+00 (|T^5| = 2.67784608e+00) ==> Suspected discontinuity encountered at r=1.17000168e+00 (|T^5| = 2.25561641e+00) ==> Suspected discontinuity encountered at r=1.18000168e+00 (|T^5| = 1.90395327e+00) ==> Suspected discontinuity encountered at r=1.19000168e+00 (|T^5| = 1.60801096e+00) ==> Suspected discontinuity encountered at r=1.20000168e+00 (|T^5| = 1.36091138e+00) ==> Suspected discontinuity encountered at r=1.21000168e+00 (|T^5| = 1.15292266e+00) ----------------------------------------------------------------------------------------------------- DIMER B--Na ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.50999912e+00 -1.47705050e+00 32 64 none Cutoff separation: 8.94460500e+00 -4.74181458e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -4.74181458e-12 yes 1st-Deriv 9.68059284e-04 ** NO ** 2nd-Deriv -7.57280780e-04 ** NO ** 3rd-Deriv 6.76846245e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.25500,8.94460] at 769 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BNa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BNa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BNa.dat") ==> Suspected discontinuity encountered at r=1.27499956e+00 (|T^5| = 2.27864469e+00) ==> Suspected discontinuity encountered at r=1.28499956e+00 (|T^5| = 1.96522175e+00) ==> Suspected discontinuity encountered at r=1.29499956e+00 (|T^5| = 1.69684684e+00) ==> Suspected discontinuity encountered at r=1.30499956e+00 (|T^5| = 1.46677106e+00) ==> Suspected discontinuity encountered at r=1.31499956e+00 (|T^5| = 1.26927550e+00) ==> Suspected discontinuity encountered at r=1.32499956e+00 (|T^5| = 1.09960107e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BNa.dat") ==> Suspected discontinuity encountered at r=1.27499956e+00 (|T^5| = 3.38511857e+01) ==> Suspected discontinuity encountered at r=1.28499956e+00 (|T^5| = 2.89874791e+01) ==> Suspected discontinuity encountered at r=1.29499956e+00 (|T^5| = 2.47930010e+01) ==> Suspected discontinuity encountered at r=1.30499956e+00 (|T^5| = 2.13169181e+01) ==> Suspected discontinuity encountered at r=1.31499956e+00 (|T^5| = 1.82674177e+01) ==> Suspected discontinuity encountered at r=1.32499956e+00 (|T^5| = 1.57302111e+01) ==> Suspected discontinuity encountered at r=1.33499956e+00 (|T^5| = 1.35321060e+01) ==> Suspected discontinuity encountered at r=1.34499956e+00 (|T^5| = 1.16575268e+01) ==> Suspected discontinuity encountered at r=1.35499956e+00 (|T^5| = 1.00662499e+01) ==> Suspected discontinuity encountered at r=1.36499956e+00 (|T^5| = 8.68613977e+00) ==> Suspected discontinuity encountered at r=1.37499956e+00 (|T^5| = 7.50694530e+00) ==> Suspected discontinuity encountered at r=1.38499956e+00 (|T^5| = 6.50742423e+00) ==> Suspected discontinuity encountered at r=1.39499956e+00 (|T^5| = 5.62845141e+00) ==> Suspected discontinuity encountered at r=1.40499956e+00 (|T^5| = 4.88088505e+00) ==> Suspected discontinuity encountered at r=1.41499956e+00 (|T^5| = 4.24748315e+00) ==> Suspected discontinuity encountered at r=1.42499956e+00 (|T^5| = 3.67806480e+00) ==> Suspected discontinuity encountered at r=1.43499956e+00 (|T^5| = 3.20506584e+00) ==> Suspected discontinuity encountered at r=1.44499956e+00 (|T^5| = 2.79315517e+00) ==> Suspected discontinuity encountered at r=1.45499956e+00 (|T^5| = 2.42694695e+00) ==> Suspected discontinuity encountered at r=1.46499956e+00 (|T^5| = 2.12677561e+00) ==> Suspected discontinuity encountered at r=1.47499956e+00 (|T^5| = 1.84564632e+00) ==> Suspected discontinuity encountered at r=1.48499956e+00 (|T^5| = 1.62259789e+00) ==> Suspected discontinuity encountered at r=1.49499956e+00 (|T^5| = 1.41301207e+00) ==> Suspected discontinuity encountered at r=1.50499956e+00 (|T^5| = 1.24049613e+00) ==> Suspected discontinuity encountered at r=1.51499956e+00 (|T^5| = 1.08553068e+00) ----------------------------------------------------------------------------------------------------- DIMER B--Nb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.49000246e+00 -3.95348112e+00 32 64 none Cutoff separation: 8.87335500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.61189935e-03 ** NO ** 2nd-Deriv -2.05964815e-03 ** NO ** 3rd-Deriv 1.85463186e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.24500,8.87336] at 763 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BNb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BNb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BNb.dat") ==> Suspected discontinuity encountered at r=1.26500123e+00 (|T^5| = 6.43159425e+00) ==> Suspected discontinuity encountered at r=1.27500123e+00 (|T^5| = 5.54047620e+00) ==> Suspected discontinuity encountered at r=1.28500123e+00 (|T^5| = 4.77838754e+00) ==> Suspected discontinuity encountered at r=1.29500123e+00 (|T^5| = 4.12579993e+00) ==> Suspected discontinuity encountered at r=1.30500123e+00 (|T^5| = 3.56639885e+00) ==> Suspected discontinuity encountered at r=1.31500123e+00 (|T^5| = 3.08619110e+00) ==> Suspected discontinuity encountered at r=1.32500123e+00 (|T^5| = 2.67362399e+00) ==> Suspected discontinuity encountered at r=1.33500123e+00 (|T^5| = 2.31863366e+00) ==> Suspected discontinuity encountered at r=1.34500123e+00 (|T^5| = 2.01296643e+00) ==> Suspected discontinuity encountered at r=1.35500123e+00 (|T^5| = 1.74934970e+00) ==> Suspected discontinuity encountered at r=1.36500123e+00 (|T^5| = 1.52189659e+00) ==> Suspected discontinuity encountered at r=1.37500123e+00 (|T^5| = 1.32527596e+00) ==> Suspected discontinuity encountered at r=1.38500123e+00 (|T^5| = 1.15526852e+00) ==> Suspected discontinuity encountered at r=1.39500123e+00 (|T^5| = 1.00803936e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BNb.dat") ==> Suspected discontinuity encountered at r=1.26500123e+00 (|T^5| = 9.63186105e+01) ==> Suspected discontinuity encountered at r=1.27500123e+00 (|T^5| = 8.22865387e+01) ==> Suspected discontinuity encountered at r=1.28500123e+00 (|T^5| = 7.04513207e+01) ==> Suspected discontinuity encountered at r=1.29500123e+00 (|T^5| = 6.03343486e+01) ==> Suspected discontinuity encountered at r=1.30500123e+00 (|T^5| = 5.17916682e+01) ==> Suspected discontinuity encountered at r=1.31500123e+00 (|T^5| = 4.44489815e+01) ==> Suspected discontinuity encountered at r=1.32500123e+00 (|T^5| = 3.82238084e+01) ==> Suspected discontinuity encountered at r=1.33500123e+00 (|T^5| = 3.29042210e+01) ==> Suspected discontinuity encountered at r=1.34500123e+00 (|T^5| = 2.83723970e+01) ==> Suspected discontinuity encountered at r=1.35500123e+00 (|T^5| = 2.44390017e+01) ==> Suspected discontinuity encountered at r=1.36500123e+00 (|T^5| = 2.11408576e+01) ==> Suspected discontinuity encountered at r=1.37500123e+00 (|T^5| = 1.82569862e+01) ==> Suspected discontinuity encountered at r=1.38500123e+00 (|T^5| = 1.58085651e+01) ==> Suspected discontinuity encountered at r=1.39500123e+00 (|T^5| = 1.36899496e+01) ==> Suspected discontinuity encountered at r=1.40500123e+00 (|T^5| = 1.18739717e+01) ==> Suspected discontinuity encountered at r=1.41500123e+00 (|T^5| = 1.03203117e+01) ==> Suspected discontinuity encountered at r=1.42500123e+00 (|T^5| = 8.94152113e+00) ==> Suspected discontinuity encountered at r=1.43500123e+00 (|T^5| = 7.80655864e+00) ==> Suspected discontinuity encountered at r=1.44500123e+00 (|T^5| = 6.77172901e+00) ==> Suspected discontinuity encountered at r=1.45500123e+00 (|T^5| = 5.92236792e+00) ==> Suspected discontinuity encountered at r=1.46500123e+00 (|T^5| = 5.14352218e+00) ==> Suspected discontinuity encountered at r=1.47500123e+00 (|T^5| = 4.51951324e+00) ==> Suspected discontinuity encountered at r=1.48500123e+00 (|T^5| = 3.91846625e+00) ==> Suspected discontinuity encountered at r=1.49500123e+00 (|T^5| = 3.45224890e+00) ==> Suspected discontinuity encountered at r=1.50500123e+00 (|T^5| = 3.00727845e+00) ==> Suspected discontinuity encountered at r=1.51500123e+00 (|T^5| = 2.64609284e+00) ==> Suspected discontinuity encountered at r=1.52500123e+00 (|T^5| = 2.30455701e+00) ==> Suspected discontinuity encountered at r=1.53500123e+00 (|T^5| = 2.04473938e+00) ==> Suspected discontinuity encountered at r=1.54500123e+00 (|T^5| = 1.77596595e+00) ==> Suspected discontinuity encountered at r=1.55500123e+00 (|T^5| = 1.57423669e+00) ==> Suspected discontinuity encountered at r=1.56500123e+00 (|T^5| = 1.37872352e+00) ==> Suspected discontinuity encountered at r=1.57500123e+00 (|T^5| = 1.21770533e+00) ==> Suspected discontinuity encountered at r=1.58500123e+00 (|T^5| = 1.07132937e+00) ----------------------------------------------------------------------------------------------------- DIMER B--Nd ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.85999963e+00 -1.55789813e+00 34 68 none Cutoff separation: 1.01919050e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 8.96066726e-04 ** NO ** 2nd-Deriv -6.15194889e-04 ** NO ** 3rd-Deriv 4.82209411e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.43000,10.19191] at 877 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BNd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BNd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BNd.dat") ==> Suspected discontinuity encountered at r=1.44999981e+00 (|T^5| = 1.00751034e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BNd.dat") ==> Suspected discontinuity encountered at r=1.44999981e+00 (|T^5| = 1.31602784e+01) ==> Suspected discontinuity encountered at r=1.45999981e+00 (|T^5| = 1.14696192e+01) ==> Suspected discontinuity encountered at r=1.46999981e+00 (|T^5| = 1.00369713e+01) ==> Suspected discontinuity encountered at r=1.47999981e+00 (|T^5| = 8.73200355e+00) ==> Suspected discontinuity encountered at r=1.48999981e+00 (|T^5| = 7.66157045e+00) ==> Suspected discontinuity encountered at r=1.49999981e+00 (|T^5| = 6.69557928e+00) ==> Suspected discontinuity encountered at r=1.50999981e+00 (|T^5| = 5.86106395e+00) ==> Suspected discontinuity encountered at r=1.51999981e+00 (|T^5| = 5.14321225e+00) ==> Suspected discontinuity encountered at r=1.52999981e+00 (|T^5| = 4.50809529e+00) ==> Suspected discontinuity encountered at r=1.53999981e+00 (|T^5| = 3.96720966e+00) ==> Suspected discontinuity encountered at r=1.54999981e+00 (|T^5| = 3.47180502e+00) ==> Suspected discontinuity encountered at r=1.55999981e+00 (|T^5| = 3.07331591e+00) ==> Suspected discontinuity encountered at r=1.56999981e+00 (|T^5| = 2.68556358e+00) ==> Suspected discontinuity encountered at r=1.57999981e+00 (|T^5| = 2.38088600e+00) ==> Suspected discontinuity encountered at r=1.58999981e+00 (|T^5| = 2.09315667e+00) ==> Suspected discontinuity encountered at r=1.59999981e+00 (|T^5| = 1.84579435e+00) ==> Suspected discontinuity encountered at r=1.60999981e+00 (|T^5| = 1.63324794e+00) ==> Suspected discontinuity encountered at r=1.61999981e+00 (|T^5| = 1.44418389e+00) ==> Suspected discontinuity encountered at r=1.62999981e+00 (|T^5| = 1.27255440e+00) ==> Suspected discontinuity encountered at r=1.63999981e+00 (|T^5| = 1.12876953e+00) ==> Suspected discontinuity encountered at r=1.64999981e+00 (|T^5| = 1.00321603e+00) ==> Suspected discontinuity encountered at r=1.01599998e+01 (|T^5| = 1.45527899e+01) ----------------------------------------------------------------------------------------------------- DIMER B--Ne ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.42999981e+00 -1.03922739e-01 29 58 none Cutoff separation: 5.09593999e+00 -7.34233570e-13 26 28 none C u t o f f S m o o t h n e s s value continuous Energy -7.34233570e-13 yes 1st-Deriv 1.19550029e-04 ** NO ** 2nd-Deriv -1.64150243e-04 ** NO ** 3rd-Deriv 2.57520298e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [0.71500,5.09594] at 439 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BNe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BNe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BNe.dat") ==> Suspected discontinuity encountered at r=7.34999905e-01 (|T^5| = 6.29065706e+00) ==> Suspected discontinuity encountered at r=7.44999905e-01 (|T^5| = 4.87228597e+00) ==> Suspected discontinuity encountered at r=7.54999905e-01 (|T^5| = 3.78652374e+00) ==> Suspected discontinuity encountered at r=7.64999905e-01 (|T^5| = 2.95243975e+00) ==> Suspected discontinuity encountered at r=7.74999905e-01 (|T^5| = 2.30949279e+00) ==> Suspected discontinuity encountered at r=7.84999905e-01 (|T^5| = 1.81222143e+00) ==> Suspected discontinuity encountered at r=7.94999905e-01 (|T^5| = 1.42636444e+00) ==> Suspected discontinuity encountered at r=8.04999905e-01 (|T^5| = 1.12600742e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BNe.dat") ==> Suspected discontinuity encountered at r=7.34999905e-01 (|T^5| = 1.61824671e+02) ==> Suspected discontinuity encountered at r=7.44999905e-01 (|T^5| = 1.23664126e+02) ==> Suspected discontinuity encountered at r=7.54999905e-01 (|T^5| = 9.48404463e+01) ==> Suspected discontinuity encountered at r=7.64999905e-01 (|T^5| = 7.29883474e+01) ==> Suspected discontinuity encountered at r=7.74999905e-01 (|T^5| = 5.63608146e+01) ==> Suspected discontinuity encountered at r=7.84999905e-01 (|T^5| = 4.36659853e+01) ==> Suspected discontinuity encountered at r=7.94999905e-01 (|T^5| = 3.39393509e+01) ==> Suspected discontinuity encountered at r=8.04999905e-01 (|T^5| = 2.64606398e+01) ==> Suspected discontinuity encountered at r=8.14999905e-01 (|T^5| = 2.06956157e+01) ==> Suspected discontinuity encountered at r=8.24999905e-01 (|T^5| = 1.62324582e+01) ==> Suspected discontinuity encountered at r=8.34999905e-01 (|T^5| = 1.27703700e+01) ==> Suspected discontinuity encountered at r=8.44999905e-01 (|T^5| = 1.00749457e+01) ==> Suspected discontinuity encountered at r=8.54999905e-01 (|T^5| = 7.97011451e+00) ==> Suspected discontinuity encountered at r=8.64999905e-01 (|T^5| = 6.32261666e+00) ==> Suspected discontinuity encountered at r=8.74999905e-01 (|T^5| = 5.02875703e+00) ==> Suspected discontinuity encountered at r=8.84999905e-01 (|T^5| = 4.00981324e+00) ==> Suspected discontinuity encountered at r=8.94999905e-01 (|T^5| = 3.20583689e+00) ==> Suspected discontinuity encountered at r=9.04999905e-01 (|T^5| = 2.56903973e+00) ==> Suspected discontinuity encountered at r=9.14999905e-01 (|T^5| = 2.06385786e+00) ==> Suspected discontinuity encountered at r=9.24999905e-01 (|T^5| = 1.66200605e+00) ==> Suspected discontinuity encountered at r=9.34999905e-01 (|T^5| = 1.34130344e+00) ==> Suspected discontinuity encountered at r=9.44999905e-01 (|T^5| = 1.08513880e+00) ==> Suspected discontinuity encountered at r=5.06499991e+00 (|T^5| = 2.28038233e+00) ----------------------------------------------------------------------------------------------------- DIMER B--Nh ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.20999869e+00 -1.24016266e+00 31 62 none Cutoff separation: 7.87554500e+00 -2.69441500e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -2.69441500e-12 yes 1st-Deriv 9.23123450e-04 ** NO ** 2nd-Deriv -8.20153827e-04 ** NO ** 3rd-Deriv 8.32547372e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.10500,7.87554] at 678 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BNh.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BNh.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BNh.dat") ==> Suspected discontinuity encountered at r=1.12499935e+00 (|T^5| = 4.44091468e+00) ==> Suspected discontinuity encountered at r=1.13499935e+00 (|T^5| = 3.75583901e+00) ==> Suspected discontinuity encountered at r=1.14499935e+00 (|T^5| = 3.18102987e+00) ==> Suspected discontinuity encountered at r=1.15499935e+00 (|T^5| = 2.69811744e+00) ==> Suspected discontinuity encountered at r=1.16499935e+00 (|T^5| = 2.29171997e+00) ==> Suspected discontinuity encountered at r=1.17499935e+00 (|T^5| = 1.94925201e+00) ==> Suspected discontinuity encountered at r=1.18499935e+00 (|T^5| = 1.66022179e+00) ==> Suspected discontinuity encountered at r=1.19499935e+00 (|T^5| = 1.41594751e+00) ==> Suspected discontinuity encountered at r=1.20499935e+00 (|T^5| = 1.20920564e+00) ==> Suspected discontinuity encountered at r=1.21499935e+00 (|T^5| = 1.03399990e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BNh.dat") ==> Suspected discontinuity encountered at r=1.12499935e+00 (|T^5| = 7.47214582e+01) ==> Suspected discontinuity encountered at r=1.13499935e+00 (|T^5| = 6.26732624e+01) ==> Suspected discontinuity encountered at r=1.14499935e+00 (|T^5| = 5.25986708e+01) ==> Suspected discontinuity encountered at r=1.15499935e+00 (|T^5| = 4.42436227e+01) ==> Suspected discontinuity encountered at r=1.16499935e+00 (|T^5| = 3.72449687e+01) ==> Suspected discontinuity encountered at r=1.17499935e+00 (|T^5| = 3.14257694e+01) ==> Suspected discontinuity encountered at r=1.18499935e+00 (|T^5| = 2.65261794e+01) ==> Suspected discontinuity encountered at r=1.19499935e+00 (|T^5| = 2.24482539e+01) ==> Suspected discontinuity encountered at r=1.20499935e+00 (|T^5| = 1.90043444e+01) ==> Suspected discontinuity encountered at r=1.21499935e+00 (|T^5| = 1.61166763e+01) ==> Suspected discontinuity encountered at r=1.22499935e+00 (|T^5| = 1.36995727e+01) ==> Suspected discontinuity encountered at r=1.23499935e+00 (|T^5| = 1.16267470e+01) ==> Suspected discontinuity encountered at r=1.24499935e+00 (|T^5| = 9.92625542e+00) ==> Suspected discontinuity encountered at r=1.25499935e+00 (|T^5| = 8.44156342e+00) ==> Suspected discontinuity encountered at r=1.26499935e+00 (|T^5| = 7.21761250e+00) ==> Suspected discontinuity encountered at r=1.27499935e+00 (|T^5| = 6.16523962e+00) ==> Suspected discontinuity encountered at r=1.28499935e+00 (|T^5| = 5.27486504e+00) ==> Suspected discontinuity encountered at r=1.29499935e+00 (|T^5| = 4.52331402e+00) ==> Suspected discontinuity encountered at r=1.30499935e+00 (|T^5| = 3.87465580e+00) ==> Suspected discontinuity encountered at r=1.31499935e+00 (|T^5| = 3.33242404e+00) ==> Suspected discontinuity encountered at r=1.32499935e+00 (|T^5| = 2.86090885e+00) ==> Suspected discontinuity encountered at r=1.33499935e+00 (|T^5| = 2.46620143e+00) ==> Suspected discontinuity encountered at r=1.34499935e+00 (|T^5| = 2.12260996e+00) ==> Suspected discontinuity encountered at r=1.35499935e+00 (|T^5| = 1.83202151e+00) ==> Suspected discontinuity encountered at r=1.36499935e+00 (|T^5| = 1.58203283e+00) ==> Suspected discontinuity encountered at r=1.37499935e+00 (|T^5| = 1.36737063e+00) ==> Suspected discontinuity encountered at r=1.38499935e+00 (|T^5| = 1.18383775e+00) ==> Suspected discontinuity encountered at r=1.39499935e+00 (|T^5| = 1.02470766e+00) ==> Suspected discontinuity encountered at r=7.84499935e+00 (|T^5| = 5.78303118e+00) ----------------------------------------------------------------------------------------------------- DIMER B--Ni ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.09000189e+00 -2.47925463e+00 32 64 none Cutoff separation: 7.44791500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.95142347e-03 ** NO ** 2nd-Deriv -1.83331636e-03 ** NO ** 3rd-Deriv 1.96756663e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.04500,7.44792] at 641 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BNi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BNi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BNi.dat") ==> Suspected discontinuity encountered at r=1.06500094e+00 (|T^5| = 1.28194212e+01) ==> Suspected discontinuity encountered at r=1.07500094e+00 (|T^5| = 1.07406798e+01) ==> Suspected discontinuity encountered at r=1.08500094e+00 (|T^5| = 9.01365577e+00) ==> Suspected discontinuity encountered at r=1.09500094e+00 (|T^5| = 7.57649347e+00) ==> Suspected discontinuity encountered at r=1.10500094e+00 (|T^5| = 6.37843171e+00) ==> Suspected discontinuity encountered at r=1.11500094e+00 (|T^5| = 5.37816080e+00) ==> Suspected discontinuity encountered at r=1.12500094e+00 (|T^5| = 4.54157650e+00) ==> Suspected discontinuity encountered at r=1.13500094e+00 (|T^5| = 3.84087737e+00) ==> Suspected discontinuity encountered at r=1.14500094e+00 (|T^5| = 3.25301698e+00) ==> Suspected discontinuity encountered at r=1.15500094e+00 (|T^5| = 2.75910012e+00) ==> Suspected discontinuity encountered at r=1.16500094e+00 (|T^5| = 2.34346756e+00) ==> Suspected discontinuity encountered at r=1.17500094e+00 (|T^5| = 1.99322782e+00) ==> Suspected discontinuity encountered at r=1.18500094e+00 (|T^5| = 1.69763553e+00) ==> Suspected discontinuity encountered at r=1.19500094e+00 (|T^5| = 1.44781757e+00) ==> Suspected discontinuity encountered at r=1.20500094e+00 (|T^5| = 1.23639499e+00) ==> Suspected discontinuity encountered at r=1.21500094e+00 (|T^5| = 1.05721294e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BNi.dat") ==> Suspected discontinuity encountered at r=1.06500094e+00 (|T^5| = 2.27890665e+02) ==> Suspected discontinuity encountered at r=1.07500094e+00 (|T^5| = 1.89166257e+02) ==> Suspected discontinuity encountered at r=1.08500094e+00 (|T^5| = 1.57259728e+02) ==> Suspected discontinuity encountered at r=1.09500094e+00 (|T^5| = 1.31040456e+02) ==> Suspected discontinuity encountered at r=1.10500094e+00 (|T^5| = 1.09258269e+02) ==> Suspected discontinuity encountered at r=1.11500094e+00 (|T^5| = 9.13593738e+01) ==> Suspected discontinuity encountered at r=1.12500094e+00 (|T^5| = 7.64381359e+01) ==> Suspected discontinuity encountered at r=1.13500094e+00 (|T^5| = 6.40797276e+01) ==> Suspected discontinuity encountered at r=1.14500094e+00 (|T^5| = 5.38102664e+01) ==> Suspected discontinuity encountered at r=1.15500094e+00 (|T^5| = 4.52449259e+01) ==> Suspected discontinuity encountered at r=1.16500094e+00 (|T^5| = 3.80876742e+01) ==> Suspected discontinuity encountered at r=1.17500094e+00 (|T^5| = 3.21424322e+01) ==> Suspected discontinuity encountered at r=1.18500094e+00 (|T^5| = 2.71313007e+01) ==> Suspected discontinuity encountered at r=1.19500094e+00 (|T^5| = 2.29506194e+01) ==> Suspected discontinuity encountered at r=1.20500094e+00 (|T^5| = 1.94368549e+01) ==> Suspected discontinuity encountered at r=1.21500094e+00 (|T^5| = 1.64896465e+01) ==> Suspected discontinuity encountered at r=1.22500094e+00 (|T^5| = 1.39922090e+01) ==> Suspected discontinuity encountered at r=1.23500094e+00 (|T^5| = 1.19092444e+01) ==> Suspected discontinuity encountered at r=1.24500094e+00 (|T^5| = 1.01345090e+01) ==> Suspected discontinuity encountered at r=1.25500094e+00 (|T^5| = 8.64124686e+00) ==> Suspected discontinuity encountered at r=1.26500094e+00 (|T^5| = 7.37556255e+00) ==> Suspected discontinuity encountered at r=1.27500094e+00 (|T^5| = 6.30668723e+00) ==> Suspected discontinuity encountered at r=1.28500094e+00 (|T^5| = 5.39321597e+00) ==> Suspected discontinuity encountered at r=1.29500094e+00 (|T^5| = 4.62085925e+00) ==> Suspected discontinuity encountered at r=1.30500094e+00 (|T^5| = 3.96850377e+00) ==> Suspected discontinuity encountered at r=1.31500094e+00 (|T^5| = 3.40001060e+00) ==> Suspected discontinuity encountered at r=1.32500094e+00 (|T^5| = 2.93088354e+00) ==> Suspected discontinuity encountered at r=1.33500094e+00 (|T^5| = 2.51699876e+00) ==> Suspected discontinuity encountered at r=1.34500094e+00 (|T^5| = 2.17218749e+00) ==> Suspected discontinuity encountered at r=1.35500094e+00 (|T^5| = 1.87229630e+00) ==> Suspected discontinuity encountered at r=1.36500094e+00 (|T^5| = 1.61666542e+00) ==> Suspected discontinuity encountered at r=1.37500094e+00 (|T^5| = 1.39889431e+00) ==> Suspected discontinuity encountered at r=1.38500094e+00 (|T^5| = 1.20884263e+00) ==> Suspected discontinuity encountered at r=1.39500094e+00 (|T^5| = 1.04858497e+00) ==> Suspected discontinuity encountered at r=7.41500094e+00 (|T^5| = 2.01061412e+01) ----------------------------------------------------------------------------------------------------- DIMER B--No ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.60999926e+00 -5.89515382e-01 32 64 none Cutoff separation: 9.30100500e+00 -7.38121586e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -7.38121586e-13 yes 1st-Deriv 3.71553760e-04 ** NO ** 2nd-Deriv -2.79516812e-04 ** NO ** 3rd-Deriv 2.40254926e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.30500,9.30100] at 800 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BNo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BNo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BNo.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BNo.dat") ==> Suspected discontinuity encountered at r=1.32499963e+00 (|T^5| = 1.00308257e+01) ==> Suspected discontinuity encountered at r=1.33499963e+00 (|T^5| = 8.63189381e+00) ==> Suspected discontinuity encountered at r=1.34499963e+00 (|T^5| = 7.44224589e+00) ==> Suspected discontinuity encountered at r=1.35499963e+00 (|T^5| = 6.41516123e+00) ==> Suspected discontinuity encountered at r=1.36499963e+00 (|T^5| = 5.54307295e+00) ==> Suspected discontinuity encountered at r=1.37499963e+00 (|T^5| = 4.79251014e+00) ==> Suspected discontinuity encountered at r=1.38499963e+00 (|T^5| = 4.14697963e+00) ==> Suspected discontinuity encountered at r=1.39499963e+00 (|T^5| = 3.59304773e+00) ==> Suspected discontinuity encountered at r=1.40499963e+00 (|T^5| = 3.11474284e+00) ==> Suspected discontinuity encountered at r=1.41499963e+00 (|T^5| = 2.70709843e+00) ==> Suspected discontinuity encountered at r=1.42499963e+00 (|T^5| = 2.34632857e+00) ==> Suspected discontinuity encountered at r=1.43499963e+00 (|T^5| = 2.04986202e+00) ==> Suspected discontinuity encountered at r=1.44499963e+00 (|T^5| = 1.77535937e+00) ==> Suspected discontinuity encountered at r=1.45499963e+00 (|T^5| = 1.55403092e+00) ==> Suspected discontinuity encountered at r=1.46499963e+00 (|T^5| = 1.35183213e+00) ==> Suspected discontinuity encountered at r=1.47499963e+00 (|T^5| = 1.18233490e+00) ==> Suspected discontinuity encountered at r=1.48499963e+00 (|T^5| = 1.03205638e+00) ----------------------------------------------------------------------------------------------------- DIMER B--Np ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.75000396e+00 -2.93914018e+00 32 64 none Cutoff separation: 9.79990499e+00 -1.00319523e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.00319523e-11 yes 1st-Deriv 1.75816856e-03 ** NO ** 2nd-Deriv -1.25532100e-03 ** NO ** 3rd-Deriv 1.02406415e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.37500,9.79990] at 843 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BNp.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BNp.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BNp.dat") ==> Suspected discontinuity encountered at r=1.39500198e+00 (|T^5| = 2.46957885e+00) ==> Suspected discontinuity encountered at r=1.40500198e+00 (|T^5| = 2.15697977e+00) ==> Suspected discontinuity encountered at r=1.41500198e+00 (|T^5| = 1.88577299e+00) ==> Suspected discontinuity encountered at r=1.42500198e+00 (|T^5| = 1.65024327e+00) ==> Suspected discontinuity encountered at r=1.43500198e+00 (|T^5| = 1.44543750e+00) ==> Suspected discontinuity encountered at r=1.44500198e+00 (|T^5| = 1.26722140e+00) ==> Suspected discontinuity encountered at r=1.45500198e+00 (|T^5| = 1.11197763e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BNp.dat") ==> Suspected discontinuity encountered at r=1.39500198e+00 (|T^5| = 3.35061562e+01) ==> Suspected discontinuity encountered at r=1.40500198e+00 (|T^5| = 2.91394131e+01) ==> Suspected discontinuity encountered at r=1.41500198e+00 (|T^5| = 2.52066562e+01) ==> Suspected discontinuity encountered at r=1.42500198e+00 (|T^5| = 2.19623116e+01) ==> Suspected discontinuity encountered at r=1.43500198e+00 (|T^5| = 1.90867229e+01) ==> Suspected discontinuity encountered at r=1.44500198e+00 (|T^5| = 1.65968304e+01) ==> Suspected discontinuity encountered at r=1.45500198e+00 (|T^5| = 1.45174289e+01) ==> Suspected discontinuity encountered at r=1.46500198e+00 (|T^5| = 1.25960631e+01) ==> Suspected discontinuity encountered at r=1.47500198e+00 (|T^5| = 1.10615359e+01) ==> Suspected discontinuity encountered at r=1.48500198e+00 (|T^5| = 9.61513045e+00) ==> Suspected discontinuity encountered at r=1.49500198e+00 (|T^5| = 8.44642643e+00) ==> Suspected discontinuity encountered at r=1.50500198e+00 (|T^5| = 7.37267192e+00) ==> Suspected discontinuity encountered at r=1.51500198e+00 (|T^5| = 6.47859081e+00) ==> Suspected discontinuity encountered at r=1.52500198e+00 (|T^5| = 5.65829097e+00) ==> Suspected discontinuity encountered at r=1.53500198e+00 (|T^5| = 4.99711152e+00) ==> Suspected discontinuity encountered at r=1.54500198e+00 (|T^5| = 4.35445430e+00) ==> Suspected discontinuity encountered at r=1.55500198e+00 (|T^5| = 3.86661883e+00) ==> Suspected discontinuity encountered at r=1.56500198e+00 (|T^5| = 3.36496687e+00) ==> Suspected discontinuity encountered at r=1.57500198e+00 (|T^5| = 2.99647460e+00) ==> Suspected discontinuity encountered at r=1.58500198e+00 (|T^5| = 2.61394725e+00) ==> Suspected discontinuity encountered at r=1.59500198e+00 (|T^5| = 2.32855286e+00) ==> Suspected discontinuity encountered at r=1.60500198e+00 (|T^5| = 2.03625889e+00) ==> Suspected discontinuity encountered at r=1.61500198e+00 (|T^5| = 1.81039674e+00) ==> Suspected discontinuity encountered at r=1.62500198e+00 (|T^5| = 1.60215706e+00) ==> Suspected discontinuity encountered at r=1.63500198e+00 (|T^5| = 1.40450961e+00) ==> Suspected discontinuity encountered at r=1.64500198e+00 (|T^5| = 1.25900332e+00) ==> Suspected discontinuity encountered at r=1.65500198e+00 (|T^5| = 1.10516341e+00) ----------------------------------------------------------------------------------------------------- DIMER B--O ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.51000330e+00 -3.89624228e+00 29 58 none Cutoff separation: 5.38103000e+00 0.00000000e+00 26 28 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 4.24471667e-03 ** NO ** 2nd-Deriv -5.51953707e-03 ** NO ** 3rd-Deriv 8.19827452e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [0.75500,5.38103] at 463 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BO.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BO.dat") ==> Suspected discontinuity encountered at r=7.75001649e-01 (|T^5| = 7.20054362e+00) ==> Suspected discontinuity encountered at r=7.85001649e-01 (|T^5| = 5.72272322e+00) ==> Suspected discontinuity encountered at r=7.95001649e-01 (|T^5| = 4.56136137e+00) ==> Suspected discontinuity encountered at r=8.05001649e-01 (|T^5| = 3.64593548e+00) ==> Suspected discontinuity encountered at r=8.15001649e-01 (|T^5| = 2.92223989e+00) ==> Suspected discontinuity encountered at r=8.25001649e-01 (|T^5| = 2.34847456e+00) ==> Suspected discontinuity encountered at r=8.35001649e-01 (|T^5| = 1.89230325e+00) ==> Suspected discontinuity encountered at r=8.45001649e-01 (|T^5| = 1.52863307e+00) ==> Suspected discontinuity encountered at r=8.55001649e-01 (|T^5| = 1.23793292e+00) ==> Suspected discontinuity encountered at r=8.65001649e-01 (|T^5| = 1.00495572e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BO.dat") ==> Suspected discontinuity encountered at r=7.75001649e-01 (|T^5| = 1.66453951e+02) ==> Suspected discontinuity encountered at r=7.85001649e-01 (|T^5| = 1.30617597e+02) ==> Suspected discontinuity encountered at r=7.95001649e-01 (|T^5| = 1.02809829e+02) ==> Suspected discontinuity encountered at r=8.05001649e-01 (|T^5| = 8.11632902e+01) ==> Suspected discontinuity encountered at r=8.15001649e-01 (|T^5| = 6.42606772e+01) ==> Suspected discontinuity encountered at r=8.25001649e-01 (|T^5| = 5.10222923e+01) ==> Suspected discontinuity encountered at r=8.35001649e-01 (|T^5| = 4.06232283e+01) ==> Suspected discontinuity encountered at r=8.45001649e-01 (|T^5| = 3.24309634e+01) ==> Suspected discontinuity encountered at r=8.55001649e-01 (|T^5| = 2.59590371e+01) ==> Suspected discontinuity encountered at r=8.65001649e-01 (|T^5| = 2.08321385e+01) ==> Suspected discontinuity encountered at r=8.75001649e-01 (|T^5| = 1.67598353e+01) ==> Suspected discontinuity encountered at r=8.85001649e-01 (|T^5| = 1.35167350e+01) ==> Suspected discontinuity encountered at r=8.95001649e-01 (|T^5| = 1.09273462e+01) ==> Suspected discontinuity encountered at r=9.05001649e-01 (|T^5| = 8.85476265e+00) ==> Suspected discontinuity encountered at r=9.15001649e-01 (|T^5| = 7.19175174e+00) ==> Suspected discontinuity encountered at r=9.25001649e-01 (|T^5| = 5.85416800e+00) ==> Suspected discontinuity encountered at r=9.35001649e-01 (|T^5| = 4.77585161e+00) ==> Suspected discontinuity encountered at r=9.45001649e-01 (|T^5| = 3.90450422e+00) ==> Suspected discontinuity encountered at r=9.55001649e-01 (|T^5| = 3.19886434e+00) ==> Suspected discontinuity encountered at r=9.65001649e-01 (|T^5| = 2.62613905e+00) ==> Suspected discontinuity encountered at r=9.75001649e-01 (|T^5| = 2.16029976e+00) ==> Suspected discontinuity encountered at r=9.85001649e-01 (|T^5| = 1.78060450e+00) ==> Suspected discontinuity encountered at r=9.95001649e-01 (|T^5| = 1.47047918e+00) ==> Suspected discontinuity encountered at r=1.00500165e+00 (|T^5| = 1.21666938e+00) ==> Suspected discontinuity encountered at r=1.01500165e+00 (|T^5| = 1.00853693e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BO.dat") ==> Suspected discontinuity encountered at r=7.75001649e-01 (|T^5| = 4.06179026e+03) ==> Suspected discontinuity encountered at r=7.85001649e-01 (|T^5| = 3.14681219e+03) ==> Suspected discontinuity encountered at r=7.95001649e-01 (|T^5| = 2.44592209e+03) ==> Suspected discontinuity encountered at r=8.05001649e-01 (|T^5| = 1.90710255e+03) ==> Suspected discontinuity encountered at r=8.15001649e-01 (|T^5| = 1.49149721e+03) ==> Suspected discontinuity encountered at r=8.25001649e-01 (|T^5| = 1.16996803e+03) ==> Suspected discontinuity encountered at r=8.35001649e-01 (|T^5| = 9.20433109e+02) ==> Suspected discontinuity encountered at r=8.45001649e-01 (|T^5| = 7.26163754e+02) ==> Suspected discontinuity encountered at r=8.55001649e-01 (|T^5| = 5.74503183e+02) ==> Suspected discontinuity encountered at r=8.65001649e-01 (|T^5| = 4.55742703e+02) ==> Suspected discontinuity encountered at r=8.75001649e-01 (|T^5| = 3.62487808e+02) ==> Suspected discontinuity encountered at r=8.85001649e-01 (|T^5| = 2.89074422e+02) ==> Suspected discontinuity encountered at r=8.95001649e-01 (|T^5| = 2.31094475e+02) ==> Suspected discontinuity encountered at r=9.05001649e-01 (|T^5| = 1.85220023e+02) ==> Suspected discontinuity encountered at r=9.15001649e-01 (|T^5| = 1.48793745e+02) ==> Suspected discontinuity encountered at r=9.25001649e-01 (|T^5| = 1.19826627e+02) ==> Suspected discontinuity encountered at r=9.35001649e-01 (|T^5| = 9.67181451e+01) ==> Suspected discontinuity encountered at r=9.45001649e-01 (|T^5| = 7.82399342e+01) ==> Suspected discontinuity encountered at r=9.55001649e-01 (|T^5| = 6.34399269e+01) ==> Suspected discontinuity encountered at r=9.65001649e-01 (|T^5| = 5.15413672e+01) ==> Suspected discontinuity encountered at r=9.75001649e-01 (|T^5| = 4.19710545e+01) ==> Suspected discontinuity encountered at r=9.85001649e-01 (|T^5| = 3.42494580e+01) ==> Suspected discontinuity encountered at r=9.95001649e-01 (|T^5| = 2.79969682e+01) ==> Suspected discontinuity encountered at r=1.00500165e+00 (|T^5| = 2.29421473e+01) ==> Suspected discontinuity encountered at r=1.01500165e+00 (|T^5| = 1.88297315e+01) ==> Suspected discontinuity encountered at r=1.02500165e+00 (|T^5| = 1.54869826e+01) ==> Suspected discontinuity encountered at r=1.03500165e+00 (|T^5| = 1.27597452e+01) ==> Suspected discontinuity encountered at r=1.04500165e+00 (|T^5| = 1.05361096e+01) ==> Suspected discontinuity encountered at r=1.05500165e+00 (|T^5| = 8.71031647e+00) ==> Suspected discontinuity encountered at r=1.06500165e+00 (|T^5| = 7.21833559e+00) ==> Suspected discontinuity encountered at r=1.07500165e+00 (|T^5| = 5.98909724e+00) ==> Suspected discontinuity encountered at r=1.08500165e+00 (|T^5| = 4.98012424e+00) ==> Suspected discontinuity encountered at r=1.09500165e+00 (|T^5| = 4.14619221e+00) ==> Suspected discontinuity encountered at r=1.10500165e+00 (|T^5| = 3.45882510e+00) ==> Suspected discontinuity encountered at r=1.11500165e+00 (|T^5| = 2.88910606e+00) ==> Suspected discontinuity encountered at r=1.12500165e+00 (|T^5| = 2.41828938e+00) ==> Suspected discontinuity encountered at r=1.13500165e+00 (|T^5| = 2.02581239e+00) ==> Suspected discontinuity encountered at r=1.14500165e+00 (|T^5| = 1.70078925e+00) ==> Suspected discontinuity encountered at r=1.15500165e+00 (|T^5| = 1.42999783e+00) ==> Suspected discontinuity encountered at r=1.16500165e+00 (|T^5| = 1.20312556e+00) ==> Suspected discontinuity encountered at r=1.17500165e+00 (|T^5| = 1.01490940e+00) ----------------------------------------------------------------------------------------------------- DIMER B--Og ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.42000011e+00 -2.39369813e-01 33 66 none Cutoff separation: 8.62390500e+00 -7.01155713e-14 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -7.01155713e-14 yes 1st-Deriv 1.62714894e-04 ** NO ** 2nd-Deriv -1.32019929e-04 ** NO ** 3rd-Deriv 1.22385445e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.21000,8.62390] at 742 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BOg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BOg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BOg.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BOg.dat") ==> Suspected discontinuity encountered at r=1.23000006e+00 (|T^5| = 7.24705828e+00) ==> Suspected discontinuity encountered at r=1.24000006e+00 (|T^5| = 6.16160595e+00) ==> Suspected discontinuity encountered at r=1.25000006e+00 (|T^5| = 5.25347994e+00) ==> Suspected discontinuity encountered at r=1.26000006e+00 (|T^5| = 4.48096537e+00) ==> Suspected discontinuity encountered at r=1.27000006e+00 (|T^5| = 3.82654209e+00) ==> Suspected discontinuity encountered at r=1.28000006e+00 (|T^5| = 3.27435272e+00) ==> Suspected discontinuity encountered at r=1.29000006e+00 (|T^5| = 2.80161426e+00) ==> Suspected discontinuity encountered at r=1.30000006e+00 (|T^5| = 2.40448951e+00) ==> Suspected discontinuity encountered at r=1.31000006e+00 (|T^5| = 2.06099431e+00) ==> Suspected discontinuity encountered at r=1.32000006e+00 (|T^5| = 1.77337687e+00) ==> Suspected discontinuity encountered at r=1.33000006e+00 (|T^5| = 1.52415031e+00) ==> Suspected discontinuity encountered at r=1.34000006e+00 (|T^5| = 1.31331072e+00) ==> Suspected discontinuity encountered at r=1.35000006e+00 (|T^5| = 1.13191140e+00) ----------------------------------------------------------------------------------------------------- DIMER B--Os ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.29000217e+00 -3.55279770e+00 31 62 none Cutoff separation: 8.16065500e+00 -1.74624768e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.74624768e-12 yes 1st-Deriv 2.55213752e-03 ** NO ** 2nd-Deriv -2.18824127e-03 ** NO ** 3rd-Deriv 2.14370211e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.14500,8.16065] at 702 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BOs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BOs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BOs.dat") ==> Suspected discontinuity encountered at r=1.16500108e+00 (|T^5| = 1.00614234e+01) ==> Suspected discontinuity encountered at r=1.17500108e+00 (|T^5| = 8.55793405e+00) ==> Suspected discontinuity encountered at r=1.18500108e+00 (|T^5| = 7.28912861e+00) ==> Suspected discontinuity encountered at r=1.19500108e+00 (|T^5| = 6.21667671e+00) ==> Suspected discontinuity encountered at r=1.20500108e+00 (|T^5| = 5.30907922e+00) ==> Suspected discontinuity encountered at r=1.21500108e+00 (|T^5| = 4.53986346e+00) ==> Suspected discontinuity encountered at r=1.22500108e+00 (|T^5| = 3.88704636e+00) ==> Suspected discontinuity encountered at r=1.23500108e+00 (|T^5| = 3.33227429e+00) ==> Suspected discontinuity encountered at r=1.24500108e+00 (|T^5| = 2.86024351e+00) ==> Suspected discontinuity encountered at r=1.25500108e+00 (|T^5| = 2.45803085e+00) ==> Suspected discontinuity encountered at r=1.26500108e+00 (|T^5| = 2.11492822e+00) ==> Suspected discontinuity encountered at r=1.27500108e+00 (|T^5| = 1.82184340e+00) ==> Suspected discontinuity encountered at r=1.28500108e+00 (|T^5| = 1.57121379e+00) ==> Suspected discontinuity encountered at r=1.29500108e+00 (|T^5| = 1.35658896e+00) ==> Suspected discontinuity encountered at r=1.30500108e+00 (|T^5| = 1.17261137e+00) ==> Suspected discontinuity encountered at r=1.31500108e+00 (|T^5| = 1.01470111e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BOs.dat") ==> Suspected discontinuity encountered at r=1.16500108e+00 (|T^5| = 1.63571036e+02) ==> Suspected discontinuity encountered at r=1.17500108e+00 (|T^5| = 1.37904752e+02) ==> Suspected discontinuity encountered at r=1.18500108e+00 (|T^5| = 1.16516343e+02) ==> Suspected discontinuity encountered at r=1.19500108e+00 (|T^5| = 9.85037515e+01) ==> Suspected discontinuity encountered at r=1.20500108e+00 (|T^5| = 8.34351616e+01) ==> Suspected discontinuity encountered at r=1.21500108e+00 (|T^5| = 7.07880375e+01) ==> Suspected discontinuity encountered at r=1.22500108e+00 (|T^5| = 6.00917741e+01) ==> Suspected discontinuity encountered at r=1.23500108e+00 (|T^5| = 5.11156025e+01) ==> Suspected discontinuity encountered at r=1.24500108e+00 (|T^5| = 4.35083543e+01) ==> Suspected discontinuity encountered at r=1.25500108e+00 (|T^5| = 3.71059757e+01) ==> Suspected discontinuity encountered at r=1.26500108e+00 (|T^5| = 3.16751717e+01) ==> Suspected discontinuity encountered at r=1.27500108e+00 (|T^5| = 2.70752055e+01) ==> Suspected discontinuity encountered at r=1.28500108e+00 (|T^5| = 2.31465680e+01) ==> Suspected discontinuity encountered at r=1.29500108e+00 (|T^5| = 1.98693238e+01) ==> Suspected discontinuity encountered at r=1.30500108e+00 (|T^5| = 1.70134185e+01) ==> Suspected discontinuity encountered at r=1.31500108e+00 (|T^5| = 1.46236426e+01) ==> Suspected discontinuity encountered at r=1.32500108e+00 (|T^5| = 1.25736528e+01) ==> Suspected discontinuity encountered at r=1.33500108e+00 (|T^5| = 1.08155660e+01) ==> Suspected discontinuity encountered at r=1.34500108e+00 (|T^5| = 9.33068553e+00) ==> Suspected discontinuity encountered at r=1.35500108e+00 (|T^5| = 8.03861491e+00) ==> Suspected discontinuity encountered at r=1.36500108e+00 (|T^5| = 6.94801739e+00) ==> Suspected discontinuity encountered at r=1.37500108e+00 (|T^5| = 6.00586941e+00) ==> Suspected discontinuity encountered at r=1.38500108e+00 (|T^5| = 5.19542742e+00) ==> Suspected discontinuity encountered at r=1.39500108e+00 (|T^5| = 4.50492074e+00) ==> Suspected discontinuity encountered at r=1.40500108e+00 (|T^5| = 3.90179671e+00) ==> Suspected discontinuity encountered at r=1.41500108e+00 (|T^5| = 3.39100970e+00) ==> Suspected discontinuity encountered at r=1.42500108e+00 (|T^5| = 2.94196612e+00) ==> Suspected discontinuity encountered at r=1.43500108e+00 (|T^5| = 2.56592548e+00) ==> Suspected discontinuity encountered at r=1.44500108e+00 (|T^5| = 2.22806149e+00) ==> Suspected discontinuity encountered at r=1.45500108e+00 (|T^5| = 1.94057386e+00) ==> Suspected discontinuity encountered at r=1.46500108e+00 (|T^5| = 1.70013136e+00) ==> Suspected discontinuity encountered at r=1.47500108e+00 (|T^5| = 1.47623696e+00) ==> Suspected discontinuity encountered at r=1.48500108e+00 (|T^5| = 1.29496963e+00) ==> Suspected discontinuity encountered at r=1.49500108e+00 (|T^5| = 1.13083183e+00) ----------------------------------------------------------------------------------------------------- DIMER B--P ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.91999940e+00 -3.85960025e+00 31 62 none Cutoff separation: 6.84209999e+00 -1.74633702e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.74633702e-11 yes 1st-Deriv 3.30686385e-03 ** NO ** 2nd-Deriv -3.38176205e-03 ** NO ** 3rd-Deriv 3.95137165e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [0.96000,6.84210] at 589 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BP.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BP.dat") ==> Suspected discontinuity encountered at r=9.79999698e-01 (|T^5| = 1.90159782e+00) ==> Suspected discontinuity encountered at r=9.89999698e-01 (|T^5| = 1.58509065e+00) ==> Suspected discontinuity encountered at r=9.99999698e-01 (|T^5| = 1.32366831e+00) ==> Suspected discontinuity encountered at r=1.00999970e+00 (|T^5| = 1.10733270e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BP.dat") ==> Suspected discontinuity encountered at r=9.79999698e-01 (|T^5| = 3.47932109e+01) ==> Suspected discontinuity encountered at r=9.89999698e-01 (|T^5| = 2.87110330e+01) ==> Suspected discontinuity encountered at r=9.99999698e-01 (|T^5| = 2.37376313e+01) ==> Suspected discontinuity encountered at r=1.00999970e+00 (|T^5| = 1.96627049e+01) ==> Suspected discontinuity encountered at r=1.01999970e+00 (|T^5| = 1.63174072e+01) ==> Suspected discontinuity encountered at r=1.02999970e+00 (|T^5| = 1.35657768e+01) ==> Suspected discontinuity encountered at r=1.03999970e+00 (|T^5| = 1.12981805e+01) ==> Suspected discontinuity encountered at r=1.04999970e+00 (|T^5| = 9.42603644e+00) ==> Suspected discontinuity encountered at r=1.05999970e+00 (|T^5| = 7.87753243e+00) ==> Suspected discontinuity encountered at r=1.06999970e+00 (|T^5| = 6.59446960e+00) ==> Suspected discontinuity encountered at r=1.07999970e+00 (|T^5| = 5.52944978e+00) ==> Suspected discontinuity encountered at r=1.08999970e+00 (|T^5| = 4.64392906e+00) ==> Suspected discontinuity encountered at r=1.09999970e+00 (|T^5| = 3.90641617e+00) ==> Suspected discontinuity encountered at r=1.10999970e+00 (|T^5| = 3.29111064e+00) ==> Suspected discontinuity encountered at r=1.11999970e+00 (|T^5| = 2.77699132e+00) ==> Suspected discontinuity encountered at r=1.12999970e+00 (|T^5| = 2.34668497e+00) ==> Suspected discontinuity encountered at r=1.13999970e+00 (|T^5| = 1.98597657e+00) ==> Suspected discontinuity encountered at r=1.14999970e+00 (|T^5| = 1.68316122e+00) ==> Suspected discontinuity encountered at r=1.15999970e+00 (|T^5| = 1.42853097e+00) ==> Suspected discontinuity encountered at r=1.16999970e+00 (|T^5| = 1.21412563e+00) ==> Suspected discontinuity encountered at r=1.17999970e+00 (|T^5| = 1.03331994e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BP.dat") ==> Suspected discontinuity encountered at r=9.79999698e-01 (|T^5| = 6.71948830e+02) ==> Suspected discontinuity encountered at r=9.89999698e-01 (|T^5| = 5.48862058e+02) ==> Suspected discontinuity encountered at r=9.99999698e-01 (|T^5| = 4.49367848e+02) ==> Suspected discontinuity encountered at r=1.00999970e+00 (|T^5| = 3.68461539e+02) ==> Suspected discontinuity encountered at r=1.01999970e+00 (|T^5| = 3.02859256e+02) ==> Suspected discontinuity encountered at r=1.02999970e+00 (|T^5| = 2.49314962e+02) ==> Suspected discontinuity encountered at r=1.03999970e+00 (|T^5| = 2.05681028e+02) ==> Suspected discontinuity encountered at r=1.04999970e+00 (|T^5| = 1.69964455e+02) ==> Suspected discontinuity encountered at r=1.05999970e+00 (|T^5| = 1.40702972e+02) ==> Suspected discontinuity encountered at r=1.06999970e+00 (|T^5| = 1.16714434e+02) ==> Suspected discontinuity encountered at r=1.07999970e+00 (|T^5| = 9.69344558e+01) ==> Suspected discontinuity encountered at r=1.08999970e+00 (|T^5| = 8.06893441e+01) ==> Suspected discontinuity encountered at r=1.09999970e+00 (|T^5| = 6.72544104e+01) ==> Suspected discontinuity encountered at r=1.10999970e+00 (|T^5| = 5.61604536e+01) ==> Suspected discontinuity encountered at r=1.11999970e+00 (|T^5| = 4.69505777e+01) ==> Suspected discontinuity encountered at r=1.12999970e+00 (|T^5| = 3.93514295e+01) ==> Suspected discontinuity encountered at r=1.13999970e+00 (|T^5| = 3.29893277e+01) ==> Suspected discontinuity encountered at r=1.14999970e+00 (|T^5| = 2.77297803e+01) ==> Suspected discontinuity encountered at r=1.15999970e+00 (|T^5| = 2.33373922e+01) ==> Suspected discontinuity encountered at r=1.16999970e+00 (|T^5| = 1.96519722e+01) ==> Suspected discontinuity encountered at r=1.17999970e+00 (|T^5| = 1.65986981e+01) ==> Suspected discontinuity encountered at r=1.18999970e+00 (|T^5| = 1.40227182e+01) ==> Suspected discontinuity encountered at r=1.19999970e+00 (|T^5| = 1.18654484e+01) ==> Suspected discontinuity encountered at r=1.20999970e+00 (|T^5| = 1.00583968e+01) ==> Suspected discontinuity encountered at r=1.21999970e+00 (|T^5| = 8.53524080e+00) ==> Suspected discontinuity encountered at r=1.22999970e+00 (|T^5| = 7.25446092e+00) ==> Suspected discontinuity encountered at r=1.23999970e+00 (|T^5| = 6.16685638e+00) ==> Suspected discontinuity encountered at r=1.24999970e+00 (|T^5| = 5.26156665e+00) ==> Suspected discontinuity encountered at r=1.25999970e+00 (|T^5| = 4.48204292e+00) ==> Suspected discontinuity encountered at r=1.26999970e+00 (|T^5| = 3.83294091e+00) ==> Suspected discontinuity encountered at r=1.27999970e+00 (|T^5| = 3.27299530e+00) ==> Suspected discontinuity encountered at r=1.28999970e+00 (|T^5| = 2.80701908e+00) ==> Suspected discontinuity encountered at r=1.29999970e+00 (|T^5| = 2.40252002e+00) ==> Suspected discontinuity encountered at r=1.30999970e+00 (|T^5| = 2.06371378e+00) ==> Suspected discontinuity encountered at r=1.31999970e+00 (|T^5| = 1.77325458e+00) ==> Suspected discontinuity encountered at r=1.32999970e+00 (|T^5| = 1.52394908e+00) ==> Suspected discontinuity encountered at r=1.33999970e+00 (|T^5| = 1.31359232e+00) ==> Suspected discontinuity encountered at r=1.34999970e+00 (|T^5| = 1.13166016e+00) ==> Suspected discontinuity encountered at r=6.80999970e+00 (|T^5| = 9.05597979e+01) ----------------------------------------------------------------------------------------------------- DIMER B--Pa ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.84999849e+00 -1.86097040e+00 34 68 none Cutoff separation: 1.01562550e+01 -7.51193747e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -7.51193747e-12 yes 1st-Deriv 1.07415122e-03 ** NO ** 2nd-Deriv -7.40027704e-04 ** NO ** 3rd-Deriv 5.82517022e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.42500,10.15625] at 874 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BPa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BPa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BPa.dat") ==> Suspected discontinuity encountered at r=1.44499924e+00 (|T^5| = 1.23201426e+00) ==> Suspected discontinuity encountered at r=1.45499924e+00 (|T^5| = 1.08108907e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BPa.dat") ==> Suspected discontinuity encountered at r=1.44499924e+00 (|T^5| = 1.61490497e+01) ==> Suspected discontinuity encountered at r=1.45499924e+00 (|T^5| = 1.40924633e+01) ==> Suspected discontinuity encountered at r=1.46499924e+00 (|T^5| = 1.22611088e+01) ==> Suspected discontinuity encountered at r=1.47499924e+00 (|T^5| = 1.07433761e+01) ==> Suspected discontinuity encountered at r=1.48499924e+00 (|T^5| = 9.36466414e+00) ==> Suspected discontinuity encountered at r=1.49499924e+00 (|T^5| = 8.18553558e+00) ==> Suspected discontinuity encountered at r=1.50499924e+00 (|T^5| = 7.19669000e+00) ==> Suspected discontinuity encountered at r=1.51499924e+00 (|T^5| = 6.26797225e+00) ==> Suspected discontinuity encountered at r=1.52499924e+00 (|T^5| = 5.53123057e+00) ==> Suspected discontinuity encountered at r=1.53499924e+00 (|T^5| = 4.83046242e+00) ==> Suspected discontinuity encountered at r=1.54499924e+00 (|T^5| = 4.25692352e+00) ==> Suspected discontinuity encountered at r=1.55499924e+00 (|T^5| = 3.74128506e+00) ==> Suspected discontinuity encountered at r=1.56499924e+00 (|T^5| = 3.28313071e+00) ==> Suspected discontinuity encountered at r=1.57499924e+00 (|T^5| = 2.90891385e+00) ==> Suspected discontinuity encountered at r=1.58499924e+00 (|T^5| = 2.54040192e+00) ==> Suspected discontinuity encountered at r=1.59499924e+00 (|T^5| = 2.26445714e+00) ==> Suspected discontinuity encountered at r=1.60499924e+00 (|T^5| = 1.98326540e+00) ==> Suspected discontinuity encountered at r=1.61499924e+00 (|T^5| = 1.75667582e+00) ==> Suspected discontinuity encountered at r=1.62499924e+00 (|T^5| = 1.55538776e+00) ==> Suspected discontinuity encountered at r=1.63499924e+00 (|T^5| = 1.37322329e+00) ==> Suspected discontinuity encountered at r=1.64499924e+00 (|T^5| = 1.21762207e+00) ==> Suspected discontinuity encountered at r=1.65499924e+00 (|T^5| = 1.07603567e+00) ==> Suspected discontinuity encountered at r=1.01249992e+01 (|T^5| = 1.15306891e+01) ----------------------------------------------------------------------------------------------------- DIMER B--Pb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.30999883e+00 -1.59488840e+00 32 64 none Cutoff separation: 8.23190500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.13577354e-03 ** NO ** 2nd-Deriv -9.65403804e-04 ** NO ** 3rd-Deriv 9.37462412e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.15500,8.23191] at 708 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BPb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BPb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BPb.dat") ==> Suspected discontinuity encountered at r=1.17499942e+00 (|T^5| = 4.26452273e+00) ==> Suspected discontinuity encountered at r=1.18499942e+00 (|T^5| = 3.63227006e+00) ==> Suspected discontinuity encountered at r=1.19499942e+00 (|T^5| = 3.09787689e+00) ==> Suspected discontinuity encountered at r=1.20499942e+00 (|T^5| = 2.64560079e+00) ==> Suspected discontinuity encountered at r=1.21499942e+00 (|T^5| = 2.26229061e+00) ==> Suspected discontinuity encountered at r=1.22499942e+00 (|T^5| = 1.93699392e+00) ==> Suspected discontinuity encountered at r=1.23499942e+00 (|T^5| = 1.66054406e+00) ==> Suspected discontinuity encountered at r=1.24499942e+00 (|T^5| = 1.42531856e+00) ==> Suspected discontinuity encountered at r=1.25499942e+00 (|T^5| = 1.22489610e+00) ==> Suspected discontinuity encountered at r=1.26499942e+00 (|T^5| = 1.05392382e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BPb.dat") ==> Suspected discontinuity encountered at r=1.17499942e+00 (|T^5| = 6.87260850e+01) ==> Suspected discontinuity encountered at r=1.18499942e+00 (|T^5| = 5.80559212e+01) ==> Suspected discontinuity encountered at r=1.19499942e+00 (|T^5| = 4.90860847e+01) ==> Suspected discontinuity encountered at r=1.20499942e+00 (|T^5| = 4.15890748e+01) ==> Suspected discontinuity encountered at r=1.21499942e+00 (|T^5| = 3.52579308e+01) ==> Suspected discontinuity encountered at r=1.22499942e+00 (|T^5| = 2.99545111e+01) ==> Suspected discontinuity encountered at r=1.23499942e+00 (|T^5| = 2.54602982e+01) ==> Suspected discontinuity encountered at r=1.24499942e+00 (|T^5| = 2.16989505e+01) ==> Suspected discontinuity encountered at r=1.25499942e+00 (|T^5| = 1.84741713e+01) ==> Suspected discontinuity encountered at r=1.26499942e+00 (|T^5| = 1.57906038e+01) ==> Suspected discontinuity encountered at r=1.27499942e+00 (|T^5| = 1.34884997e+01) ==> Suspected discontinuity encountered at r=1.28499942e+00 (|T^5| = 1.15432791e+01) ==> Suspected discontinuity encountered at r=1.29499942e+00 (|T^5| = 9.89005058e+00) ==> Suspected discontinuity encountered at r=1.30499942e+00 (|T^5| = 8.48483321e+00) ==> Suspected discontinuity encountered at r=1.31499942e+00 (|T^5| = 7.28521872e+00) ==> Suspected discontinuity encountered at r=1.32499942e+00 (|T^5| = 6.26731190e+00) ==> Suspected discontinuity encountered at r=1.33499942e+00 (|T^5| = 5.38637942e+00) ==> Suspected discontinuity encountered at r=1.34499942e+00 (|T^5| = 4.65347957e+00) ==> Suspected discontinuity encountered at r=1.35499942e+00 (|T^5| = 4.00221580e+00) ==> Suspected discontinuity encountered at r=1.36499942e+00 (|T^5| = 3.46655112e+00) ==> Suspected discontinuity encountered at r=1.37499942e+00 (|T^5| = 2.98855096e+00) ==> Suspected discontinuity encountered at r=1.38499942e+00 (|T^5| = 2.59331156e+00) ==> Suspected discontinuity encountered at r=1.39499942e+00 (|T^5| = 2.24021033e+00) ==> Suspected discontinuity encountered at r=1.40499942e+00 (|T^5| = 1.94912778e+00) ==> Suspected discontinuity encountered at r=1.41499942e+00 (|T^5| = 1.68639263e+00) ==> Suspected discontinuity encountered at r=1.42499942e+00 (|T^5| = 1.46800830e+00) ==> Suspected discontinuity encountered at r=1.43499942e+00 (|T^5| = 1.27802022e+00) ==> Suspected discontinuity encountered at r=1.44499942e+00 (|T^5| = 1.10939180e+00) ----------------------------------------------------------------------------------------------------- DIMER B--Pd ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.24000210e+00 -2.01488713e+00 31 62 none Cutoff separation: 7.98245000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.47972554e-03 ** NO ** 2nd-Deriv -1.29706625e-03 ** NO ** 3rd-Deriv 1.29891244e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.12000,7.98245] at 687 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BPd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BPd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BPd.dat") ==> Suspected discontinuity encountered at r=1.14000105e+00 (|T^5| = 6.60125928e+00) ==> Suspected discontinuity encountered at r=1.15000105e+00 (|T^5| = 5.59510803e+00) ==> Suspected discontinuity encountered at r=1.16000105e+00 (|T^5| = 4.74906634e+00) ==> Suspected discontinuity encountered at r=1.17000105e+00 (|T^5| = 4.03659199e+00) ==> Suspected discontinuity encountered at r=1.18000105e+00 (|T^5| = 3.43573553e+00) ==> Suspected discontinuity encountered at r=1.19000105e+00 (|T^5| = 2.92829206e+00) ==> Suspected discontinuity encountered at r=1.20000105e+00 (|T^5| = 2.49910666e+00) ==> Suspected discontinuity encountered at r=1.21000105e+00 (|T^5| = 2.13561392e+00) ==> Suspected discontinuity encountered at r=1.22000105e+00 (|T^5| = 1.82734569e+00) ==> Suspected discontinuity encountered at r=1.23000105e+00 (|T^5| = 1.56556325e+00) ==> Suspected discontinuity encountered at r=1.24000105e+00 (|T^5| = 1.34293903e+00) ==> Suspected discontinuity encountered at r=1.25000105e+00 (|T^5| = 1.15338814e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BPd.dat") ==> Suspected discontinuity encountered at r=1.14000105e+00 (|T^5| = 1.09651455e+02) ==> Suspected discontinuity encountered at r=1.15000105e+00 (|T^5| = 9.21069239e+01) ==> Suspected discontinuity encountered at r=1.16000105e+00 (|T^5| = 7.75496149e+01) ==> Suspected discontinuity encountered at r=1.17000105e+00 (|T^5| = 6.53184775e+01) ==> Suspected discontinuity encountered at r=1.18000105e+00 (|T^5| = 5.51562245e+01) ==> Suspected discontinuity encountered at r=1.19000105e+00 (|T^5| = 4.65884137e+01) ==> Suspected discontinuity encountered at r=1.20000105e+00 (|T^5| = 3.94528900e+01) ==> Suspected discontinuity encountered at r=1.21000105e+00 (|T^5| = 3.34281538e+01) ==> Suspected discontinuity encountered at r=1.22000105e+00 (|T^5| = 2.83718974e+01) ==> Suspected discontinuity encountered at r=1.23000105e+00 (|T^5| = 2.41069017e+01) ==> Suspected discontinuity encountered at r=1.24000105e+00 (|T^5| = 2.05169122e+01) ==> Suspected discontinuity encountered at r=1.25000105e+00 (|T^5| = 1.74828751e+01) ==> Suspected discontinuity encountered at r=1.26000105e+00 (|T^5| = 1.49082772e+01) ==> Suspected discontinuity encountered at r=1.27000105e+00 (|T^5| = 1.27382456e+01) ==> Suspected discontinuity encountered at r=1.28000105e+00 (|T^5| = 1.08990698e+01) ==> Suspected discontinuity encountered at r=1.29000105e+00 (|T^5| = 9.31685285e+00) ==> Suspected discontinuity encountered at r=1.30000105e+00 (|T^5| = 8.00808378e+00) ==> Suspected discontinuity encountered at r=1.31000105e+00 (|T^5| = 6.85590936e+00) ==> Suspected discontinuity encountered at r=1.32000105e+00 (|T^5| = 5.89920994e+00) ==> Suspected discontinuity encountered at r=1.33000105e+00 (|T^5| = 5.07570028e+00) ==> Suspected discontinuity encountered at r=1.34000105e+00 (|T^5| = 4.36650022e+00) ==> Suspected discontinuity encountered at r=1.35000105e+00 (|T^5| = 3.76866825e+00) ==> Suspected discontinuity encountered at r=1.36000105e+00 (|T^5| = 3.25109153e+00) ==> Suspected discontinuity encountered at r=1.37000105e+00 (|T^5| = 2.80939739e+00) ==> Suspected discontinuity encountered at r=1.38000105e+00 (|T^5| = 2.42994224e+00) ==> Suspected discontinuity encountered at r=1.39000105e+00 (|T^5| = 2.10493862e+00) ==> Suspected discontinuity encountered at r=1.40000105e+00 (|T^5| = 1.82242878e+00) ==> Suspected discontinuity encountered at r=1.41000105e+00 (|T^5| = 1.58321331e+00) ==> Suspected discontinuity encountered at r=1.42000105e+00 (|T^5| = 1.37428899e+00) ==> Suspected discontinuity encountered at r=1.43000105e+00 (|T^5| = 1.19294881e+00) ==> Suspected discontinuity encountered at r=1.44000105e+00 (|T^5| = 1.04231525e+00) ==> Suspected discontinuity encountered at r=7.95000105e+00 (|T^5| = 2.97820608e+01) ----------------------------------------------------------------------------------------------------- DIMER B--Pm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.84000297e+00 -3.09812574e+00 34 68 none Cutoff separation: 1.01206050e+01 -2.21195848e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -2.21195848e-12 yes 1st-Deriv 1.79456764e-03 ** NO ** 2nd-Deriv -1.24070778e-03 ** NO ** 3rd-Deriv 9.80070406e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.42000,10.12060] at 871 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BPm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BPm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BPm.dat") ==> Suspected discontinuity encountered at r=1.44000148e+00 (|T^5| = 2.09970373e+00) ==> Suspected discontinuity encountered at r=1.45000148e+00 (|T^5| = 1.84173647e+00) ==> Suspected discontinuity encountered at r=1.46000148e+00 (|T^5| = 1.61676659e+00) ==> Suspected discontinuity encountered at r=1.47000148e+00 (|T^5| = 1.42071834e+00) ==> Suspected discontinuity encountered at r=1.48000148e+00 (|T^5| = 1.24932649e+00) ==> Suspected discontinuity encountered at r=1.49000148e+00 (|T^5| = 1.09976372e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BPm.dat") ==> Suspected discontinuity encountered at r=1.44000148e+00 (|T^5| = 2.76723644e+01) ==> Suspected discontinuity encountered at r=1.45000148e+00 (|T^5| = 2.40366569e+01) ==> Suspected discontinuity encountered at r=1.46000148e+00 (|T^5| = 2.10151109e+01) ==> Suspected discontinuity encountered at r=1.47000148e+00 (|T^5| = 1.82855721e+01) ==> Suspected discontinuity encountered at r=1.48000148e+00 (|T^5| = 1.60128207e+01) ==> Suspected discontinuity encountered at r=1.49000148e+00 (|T^5| = 1.39747658e+01) ==> Suspected discontinuity encountered at r=1.50000148e+00 (|T^5| = 1.22593833e+01) ==> Suspected discontinuity encountered at r=1.51000148e+00 (|T^5| = 1.06940197e+01) ==> Suspected discontinuity encountered at r=1.52000148e+00 (|T^5| = 9.41258182e+00) ==> Suspected discontinuity encountered at r=1.53000148e+00 (|T^5| = 8.25323143e+00) ==> Suspected discontinuity encountered at r=1.54000148e+00 (|T^5| = 7.21837867e+00) ==> Suspected discontinuity encountered at r=1.55000148e+00 (|T^5| = 6.38827648e+00) ==> Suspected discontinuity encountered at r=1.56000148e+00 (|T^5| = 5.57569037e+00) ==> Suspected discontinuity encountered at r=1.57000148e+00 (|T^5| = 4.94349469e+00) ==> Suspected discontinuity encountered at r=1.58000148e+00 (|T^5| = 4.33759510e+00) ==> Suspected discontinuity encountered at r=1.59000148e+00 (|T^5| = 3.81625287e+00) ==> Suspected discontinuity encountered at r=1.60000148e+00 (|T^5| = 3.39346838e+00) ==> Suspected discontinuity encountered at r=1.61000148e+00 (|T^5| = 2.97997738e+00) ==> Suspected discontinuity encountered at r=1.62000148e+00 (|T^5| = 2.62657835e+00) ==> Suspected discontinuity encountered at r=1.63000148e+00 (|T^5| = 2.34181771e+00) ==> Suspected discontinuity encountered at r=1.64000148e+00 (|T^5| = 2.06001188e+00) ==> Suspected discontinuity encountered at r=1.65000148e+00 (|T^5| = 1.82594564e+00) ==> Suspected discontinuity encountered at r=1.66000148e+00 (|T^5| = 1.62617605e+00) ==> Suspected discontinuity encountered at r=1.67000148e+00 (|T^5| = 1.42950698e+00) ==> Suspected discontinuity encountered at r=1.68000148e+00 (|T^5| = 1.28379136e+00) ==> Suspected discontinuity encountered at r=1.69000148e+00 (|T^5| = 1.12710260e+00) ==> Suspected discontinuity encountered at r=1.70000148e+00 (|T^5| = 1.00636030e+00) ==> Suspected discontinuity encountered at r=1.00900015e+01 (|T^5| = 9.26684091e+00) ----------------------------------------------------------------------------------------------------- DIMER B--Po ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.25000324e+00 -2.37170039e+00 31 62 none Cutoff separation: 8.01809001e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.73402458e-03 ** NO ** 2nd-Deriv -1.51326036e-03 ** NO ** 3rd-Deriv 1.50772303e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.12500,8.01809] at 690 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BPo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BPo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BPo.dat") ==> Suspected discontinuity encountered at r=1.14500162e+00 (|T^5| = 7.54520503e+00) ==> Suspected discontinuity encountered at r=1.15500162e+00 (|T^5| = 6.39977588e+00) ==> Suspected discontinuity encountered at r=1.16500162e+00 (|T^5| = 5.43587097e+00) ==> Suspected discontinuity encountered at r=1.17500162e+00 (|T^5| = 4.62357123e+00) ==> Suspected discontinuity encountered at r=1.18500162e+00 (|T^5| = 3.93802111e+00) ==> Suspected discontinuity encountered at r=1.19500162e+00 (|T^5| = 3.35864691e+00) ==> Suspected discontinuity encountered at r=1.20500162e+00 (|T^5| = 2.86825404e+00) ==> Suspected discontinuity encountered at r=1.21500162e+00 (|T^5| = 2.45268287e+00) ==> Suspected discontinuity encountered at r=1.22500162e+00 (|T^5| = 2.09996976e+00) ==> Suspected discontinuity encountered at r=1.23500162e+00 (|T^5| = 1.80026336e+00) ==> Suspected discontinuity encountered at r=1.24500162e+00 (|T^5| = 1.54521035e+00) ==> Suspected discontinuity encountered at r=1.25500162e+00 (|T^5| = 1.32794018e+00) ==> Suspected discontinuity encountered at r=1.26500162e+00 (|T^5| = 1.14254499e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BPo.dat") ==> Suspected discontinuity encountered at r=1.14500162e+00 (|T^5| = 1.24798098e+02) ==> Suspected discontinuity encountered at r=1.15500162e+00 (|T^5| = 1.04908364e+02) ==> Suspected discontinuity encountered at r=1.16500162e+00 (|T^5| = 8.83605134e+01) ==> Suspected discontinuity encountered at r=1.17500162e+00 (|T^5| = 7.45200707e+01) ==> Suspected discontinuity encountered at r=1.18500162e+00 (|T^5| = 6.29453064e+01) ==> Suspected discontinuity encountered at r=1.19500162e+00 (|T^5| = 5.32114306e+01) ==> Suspected discontinuity encountered at r=1.20500162e+00 (|T^5| = 4.51007148e+01) ==> Suspected discontinuity encountered at r=1.21500162e+00 (|T^5| = 3.82210166e+01) ==> Suspected discontinuity encountered at r=1.22500162e+00 (|T^5| = 3.24849407e+01) ==> Suspected discontinuity encountered at r=1.23500162e+00 (|T^5| = 2.75990295e+01) ==> Suspected discontinuity encountered at r=1.24500162e+00 (|T^5| = 2.35212729e+01) ==> Suspected discontinuity encountered at r=1.25500162e+00 (|T^5| = 2.00396852e+01) ==> Suspected discontinuity encountered at r=1.26500162e+00 (|T^5| = 1.71140752e+01) ==> Suspected discontinuity encountered at r=1.27500162e+00 (|T^5| = 1.46218107e+01) ==> Suspected discontinuity encountered at r=1.28500162e+00 (|T^5| = 1.25175426e+01) ==> Suspected discontinuity encountered at r=1.29500162e+00 (|T^5| = 1.07264753e+01) ==> Suspected discontinuity encountered at r=1.30500162e+00 (|T^5| = 9.18966870e+00) ==> Suspected discontinuity encountered at r=1.31500162e+00 (|T^5| = 7.90521468e+00) ==> Suspected discontinuity encountered at r=1.32500162e+00 (|T^5| = 6.79120533e+00) ==> Suspected discontinuity encountered at r=1.33500162e+00 (|T^5| = 5.84317722e+00) ==> Suspected discontinuity encountered at r=1.34500162e+00 (|T^5| = 5.03878247e+00) ==> Suspected discontinuity encountered at r=1.35500162e+00 (|T^5| = 4.34615133e+00) ==> Suspected discontinuity encountered at r=1.36500162e+00 (|T^5| = 3.75046695e+00) ==> Suspected discontinuity encountered at r=1.37500162e+00 (|T^5| = 3.24556238e+00) ==> Suspected discontinuity encountered at r=1.38500162e+00 (|T^5| = 2.80905102e+00) ==> Suspected discontinuity encountered at r=1.39500162e+00 (|T^5| = 2.42807973e+00) ==> Suspected discontinuity encountered at r=1.40500162e+00 (|T^5| = 2.11460247e+00) ==> Suspected discontinuity encountered at r=1.41500162e+00 (|T^5| = 1.82479784e+00) ==> Suspected discontinuity encountered at r=1.42500162e+00 (|T^5| = 1.59611878e+00) ==> Suspected discontinuity encountered at r=1.43500162e+00 (|T^5| = 1.38142998e+00) ==> Suspected discontinuity encountered at r=1.44500162e+00 (|T^5| = 1.20409238e+00) ==> Suspected discontinuity encountered at r=1.45500162e+00 (|T^5| = 1.05109613e+00) ==> Suspected discontinuity encountered at r=7.98500162e+00 (|T^5| = 1.40410042e+01) ----------------------------------------------------------------------------------------------------- DIMER B--Pr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.88000190e+00 -1.96163502e+00 34 68 none Cutoff separation: 1.02631550e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.12047429e-03 ** NO ** 2nd-Deriv -7.63914298e-04 ** NO ** 3rd-Deriv 5.94902793e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.44000,10.26316] at 883 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BPr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BPr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BPr.dat") ==> Suspected discontinuity encountered at r=1.46000095e+00 (|T^5| = 1.21087821e+00) ==> Suspected discontinuity encountered at r=1.47000095e+00 (|T^5| = 1.06399148e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BPr.dat") ==> Suspected discontinuity encountered at r=1.46000095e+00 (|T^5| = 1.57152902e+01) ==> Suspected discontinuity encountered at r=1.47000095e+00 (|T^5| = 1.37316778e+01) ==> Suspected discontinuity encountered at r=1.48000095e+00 (|T^5| = 1.19632545e+01) ==> Suspected discontinuity encountered at r=1.49000095e+00 (|T^5| = 1.04890240e+01) ==> Suspected discontinuity encountered at r=1.50000095e+00 (|T^5| = 9.15065015e+00) ==> Suspected discontinuity encountered at r=1.51000095e+00 (|T^5| = 8.04366758e+00) ==> Suspected discontinuity encountered at r=1.52000095e+00 (|T^5| = 7.02540341e+00) ==> Suspected discontinuity encountered at r=1.53000095e+00 (|T^5| = 6.18976861e+00) ==> Suspected discontinuity encountered at r=1.54000095e+00 (|T^5| = 5.40707988e+00) ==> Suspected discontinuity encountered at r=1.55000095e+00 (|T^5| = 4.77221734e+00) ==> Suspected discontinuity encountered at r=1.56000095e+00 (|T^5| = 4.20301525e+00) ==> Suspected discontinuity encountered at r=1.57000095e+00 (|T^5| = 3.67347588e+00) ==> Suspected discontinuity encountered at r=1.58000095e+00 (|T^5| = 3.25797606e+00) ==> Suspected discontinuity encountered at r=1.59000095e+00 (|T^5| = 2.86959692e+00) ==> Suspected discontinuity encountered at r=1.60000095e+00 (|T^5| = 2.52825423e+00) ==> Suspected discontinuity encountered at r=1.61000095e+00 (|T^5| = 2.23399887e+00) ==> Suspected discontinuity encountered at r=1.62000095e+00 (|T^5| = 1.97076036e+00) ==> Suspected discontinuity encountered at r=1.63000095e+00 (|T^5| = 1.75329196e+00) ==> Suspected discontinuity encountered at r=1.64000095e+00 (|T^5| = 1.53832271e+00) ==> Suspected discontinuity encountered at r=1.65000095e+00 (|T^5| = 1.37489210e+00) ==> Suspected discontinuity encountered at r=1.66000095e+00 (|T^5| = 1.21192813e+00) ==> Suspected discontinuity encountered at r=1.67000095e+00 (|T^5| = 1.07506538e+00) ==> Suspected discontinuity encountered at r=1.02300009e+01 (|T^5| = 1.13816733e+01) ----------------------------------------------------------------------------------------------------- DIMER B--Pt ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.20999869e+00 -3.04935854e+00 31 62 none Cutoff separation: 7.87554500e+00 -6.62512840e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -6.62512840e-12 yes 1st-Deriv 2.26981061e-03 ** NO ** 2nd-Deriv -2.01662504e-03 ** NO ** 3rd-Deriv 2.04709875e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.10500,7.87554] at 678 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BPt.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BPt.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BPt.dat") ==> Suspected discontinuity encountered at r=1.12499935e+00 (|T^5| = 1.09194904e+01) ==> Suspected discontinuity encountered at r=1.13499935e+00 (|T^5| = 9.23499677e+00) ==> Suspected discontinuity encountered at r=1.14499935e+00 (|T^5| = 7.82163443e+00) ==> Suspected discontinuity encountered at r=1.15499935e+00 (|T^5| = 6.63423452e+00) ==> Suspected discontinuity encountered at r=1.16499935e+00 (|T^5| = 5.63496815e+00) ==> Suspected discontinuity encountered at r=1.17499935e+00 (|T^5| = 4.79288944e+00) ==> Suspected discontinuity encountered at r=1.18499935e+00 (|T^5| = 4.08222089e+00) ==> Suspected discontinuity encountered at r=1.19499935e+00 (|T^5| = 3.48158134e+00) ==> Suspected discontinuity encountered at r=1.20499935e+00 (|T^5| = 2.97324217e+00) ==> Suspected discontinuity encountered at r=1.21499935e+00 (|T^5| = 2.54243681e+00) ==> Suspected discontinuity encountered at r=1.22499935e+00 (|T^5| = 2.17679280e+00) ==> Suspected discontinuity encountered at r=1.23499935e+00 (|T^5| = 1.86610669e+00) ==> Suspected discontinuity encountered at r=1.24499935e+00 (|T^5| = 1.60173037e+00) ==> Suspected discontinuity encountered at r=1.25499935e+00 (|T^5| = 1.37647339e+00) ==> Suspected discontinuity encountered at r=1.26499935e+00 (|T^5| = 1.18431558e+00) ==> Suspected discontinuity encountered at r=1.27499935e+00 (|T^5| = 1.02018839e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BPt.dat") ==> Suspected discontinuity encountered at r=1.12499935e+00 (|T^5| = 1.83730568e+02) ==> Suspected discontinuity encountered at r=1.13499935e+00 (|T^5| = 1.54103249e+02) ==> Suspected discontinuity encountered at r=1.14499935e+00 (|T^5| = 1.29330713e+02) ==> Suspected discontinuity encountered at r=1.15499935e+00 (|T^5| = 1.08784051e+02) ==> Suspected discontinuity encountered at r=1.16499935e+00 (|T^5| = 9.15876032e+01) ==> Suspected discontinuity encountered at r=1.17499935e+00 (|T^5| = 7.72638342e+01) ==> Suspected discontinuity encountered at r=1.18499935e+00 (|T^5| = 6.52274947e+01) ==> Suspected discontinuity encountered at r=1.19499935e+00 (|T^5| = 5.51937153e+01) ==> Suspected discontinuity encountered at r=1.20499935e+00 (|T^5| = 4.67308206e+01) ==> Suspected discontinuity encountered at r=1.21499935e+00 (|T^5| = 3.96281827e+01) ==> Suspected discontinuity encountered at r=1.22499935e+00 (|T^5| = 3.36824966e+01) ==> Suspected discontinuity encountered at r=1.23499935e+00 (|T^5| = 2.85924455e+01) ==> Suspected discontinuity encountered at r=1.24499935e+00 (|T^5| = 2.44032317e+01) ==> Suspected discontinuity encountered at r=1.25499935e+00 (|T^5| = 2.07584575e+01) ==> Suspected discontinuity encountered at r=1.26499935e+00 (|T^5| = 1.77463738e+01) ==> Suspected discontinuity encountered at r=1.27499935e+00 (|T^5| = 1.51591760e+01) ==> Suspected discontinuity encountered at r=1.28499935e+00 (|T^5| = 1.29710224e+01) ==> Suspected discontinuity encountered at r=1.29499935e+00 (|T^5| = 1.11204101e+01) ==> Suspected discontinuity encountered at r=1.30499935e+00 (|T^5| = 9.52862904e+00) ==> Suspected discontinuity encountered at r=1.31499935e+00 (|T^5| = 8.19336265e+00) ==> Suspected discontinuity encountered at r=1.32499935e+00 (|T^5| = 7.03372661e+00) ==> Suspected discontinuity encountered at r=1.33499935e+00 (|T^5| = 6.06572662e+00) ==> Suspected discontinuity encountered at r=1.34499935e+00 (|T^5| = 5.21756943e+00) ==> Suspected discontinuity encountered at r=1.35499935e+00 (|T^5| = 4.50536541e+00) ==> Suspected discontinuity encountered at r=1.36499935e+00 (|T^5| = 3.88977508e+00) ==> Suspected discontinuity encountered at r=1.37499935e+00 (|T^5| = 3.36246424e+00) ==> Suspected discontinuity encountered at r=1.38499935e+00 (|T^5| = 2.91033575e+00) ==> Suspected discontinuity encountered at r=1.39499935e+00 (|T^5| = 2.51991772e+00) ==> Suspected discontinuity encountered at r=1.40499935e+00 (|T^5| = 2.18920021e+00) ==> Suspected discontinuity encountered at r=1.41499935e+00 (|T^5| = 1.89247981e+00) ==> Suspected discontinuity encountered at r=1.42499935e+00 (|T^5| = 1.65477788e+00) ==> Suspected discontinuity encountered at r=1.43499935e+00 (|T^5| = 1.42948818e+00) ==> Suspected discontinuity encountered at r=1.44499935e+00 (|T^5| = 1.25117480e+00) ==> Suspected discontinuity encountered at r=1.45499935e+00 (|T^5| = 1.08690400e+00) ==> Suspected discontinuity encountered at r=7.84499935e+00 (|T^5| = 1.42195343e+01) ----------------------------------------------------------------------------------------------------- DIMER B--Pu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.72000054e+00 -1.17849488e+00 32 64 none Cutoff separation: 9.69295501e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 7.12756818e-04 ** NO ** 2nd-Deriv -5.14596664e-04 ** NO ** 3rd-Deriv 4.24144072e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.36000,9.69296] at 834 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BPu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BPu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BPu.dat") ==> Suspected discontinuity encountered at r=1.38000027e+00 (|T^5| = 1.06532737e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BPu.dat") ==> Suspected discontinuity encountered at r=1.38000027e+00 (|T^5| = 1.46253218e+01) ==> Suspected discontinuity encountered at r=1.39000027e+00 (|T^5| = 1.26664373e+01) ==> Suspected discontinuity encountered at r=1.40000027e+00 (|T^5| = 1.09844703e+01) ==> Suspected discontinuity encountered at r=1.41000027e+00 (|T^5| = 9.51457663e+00) ==> Suspected discontinuity encountered at r=1.42000027e+00 (|T^5| = 8.27690694e+00) ==> Suspected discontinuity encountered at r=1.43000027e+00 (|T^5| = 7.19223061e+00) ==> Suspected discontinuity encountered at r=1.44000027e+00 (|T^5| = 6.26220372e+00) ==> Suspected discontinuity encountered at r=1.45000027e+00 (|T^5| = 5.44807024e+00) ==> Suspected discontinuity encountered at r=1.46000027e+00 (|T^5| = 4.75354362e+00) ==> Suspected discontinuity encountered at r=1.47000027e+00 (|T^5| = 4.15140723e+00) ==> Suspected discontinuity encountered at r=1.48000027e+00 (|T^5| = 3.62180425e+00) ==> Suspected discontinuity encountered at r=1.49000027e+00 (|T^5| = 3.17003831e+00) ==> Suspected discontinuity encountered at r=1.50000027e+00 (|T^5| = 2.77344929e+00) ==> Suspected discontinuity encountered at r=1.51000027e+00 (|T^5| = 2.42491097e+00) ==> Suspected discontinuity encountered at r=1.52000027e+00 (|T^5| = 2.13337160e+00) ==> Suspected discontinuity encountered at r=1.53000027e+00 (|T^5| = 1.86336247e+00) ==> Suspected discontinuity encountered at r=1.54000027e+00 (|T^5| = 1.64392747e+00) ==> Suspected discontinuity encountered at r=1.55000027e+00 (|T^5| = 1.43983841e+00) ==> Suspected discontinuity encountered at r=1.56000027e+00 (|T^5| = 1.26847896e+00) ==> Suspected discontinuity encountered at r=1.57000027e+00 (|T^5| = 1.11650041e+00) ==> Suspected discontinuity encountered at r=9.66000027e+00 (|T^5| = 8.97351928e+00) ----------------------------------------------------------------------------------------------------- DIMER B--Ra ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.05999991e+00 -2.25027091e+00 34 68 none Cutoff separation: 1.09046050e+01 -1.23870662e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.23870662e-12 yes 1st-Deriv 1.20972617e-03 ** NO ** 2nd-Deriv -7.76235116e-04 ** NO ** 3rd-Deriv 5.69085589e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.53000,10.90460] at 938 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BRa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BRa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BRa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BRa.dat") ==> Suspected discontinuity encountered at r=1.54999996e+00 (|T^5| = 1.12904639e+01) ==> Suspected discontinuity encountered at r=1.55999996e+00 (|T^5| = 9.96421926e+00) ==> Suspected discontinuity encountered at r=1.56999996e+00 (|T^5| = 8.76573814e+00) ==> Suspected discontinuity encountered at r=1.57999996e+00 (|T^5| = 7.71600839e+00) ==> Suspected discontinuity encountered at r=1.58999996e+00 (|T^5| = 6.82362037e+00) ==> Suspected discontinuity encountered at r=1.59999996e+00 (|T^5| = 5.99428840e+00) ==> Suspected discontinuity encountered at r=1.60999996e+00 (|T^5| = 5.31741318e+00) ==> Suspected discontinuity encountered at r=1.61999996e+00 (|T^5| = 4.67461255e+00) ==> Suspected discontinuity encountered at r=1.62999996e+00 (|T^5| = 4.16930379e+00) ==> Suspected discontinuity encountered at r=1.63999996e+00 (|T^5| = 3.65384806e+00) ==> Suspected discontinuity encountered at r=1.64999996e+00 (|T^5| = 3.26060938e+00) ==> Suspected discontinuity encountered at r=1.65999996e+00 (|T^5| = 2.87809591e+00) ==> Suspected discontinuity encountered at r=1.66999996e+00 (|T^5| = 2.56535302e+00) ==> Suspected discontinuity encountered at r=1.67999996e+00 (|T^5| = 2.25802016e+00) ==> Suspected discontinuity encountered at r=1.68999996e+00 (|T^5| = 2.02475548e+00) ==> Suspected discontinuity encountered at r=1.69999996e+00 (|T^5| = 1.78546121e+00) ==> Suspected discontinuity encountered at r=1.70999996e+00 (|T^5| = 1.62167624e+00) ==> Suspected discontinuity encountered at r=1.71999996e+00 (|T^5| = 1.38402877e+00) ==> Suspected discontinuity encountered at r=1.72999996e+00 (|T^5| = 1.27838391e+00) ==> Suspected discontinuity encountered at r=1.73999996e+00 (|T^5| = 1.12729568e+00) ==> Suspected discontinuity encountered at r=1.74999996e+00 (|T^5| = 1.00476035e+00) ----------------------------------------------------------------------------------------------------- DIMER B--Rb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.04999877e+00 -1.17755879e+00 34 68 none Cutoff separation: 1.08689550e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 6.35125280e-04 ** NO ** 2nd-Deriv -4.08874346e-04 ** NO ** 3rd-Deriv 3.00723023e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.52500,10.86896] at 935 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BRb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BRb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BRb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BRb.dat") ==> Suspected discontinuity encountered at r=1.54499939e+00 (|T^5| = 6.08575690e+00) ==> Suspected discontinuity encountered at r=1.55499939e+00 (|T^5| = 5.33691841e+00) ==> Suspected discontinuity encountered at r=1.56499939e+00 (|T^5| = 4.69294973e+00) ==> Suspected discontinuity encountered at r=1.57499939e+00 (|T^5| = 4.14883405e+00) ==> Suspected discontinuity encountered at r=1.58499939e+00 (|T^5| = 3.64235262e+00) ==> Suspected discontinuity encountered at r=1.59499939e+00 (|T^5| = 3.22088421e+00) ==> Suspected discontinuity encountered at r=1.60499939e+00 (|T^5| = 2.83722814e+00) ==> Suspected discontinuity encountered at r=1.61499939e+00 (|T^5| = 2.51410120e+00) ==> Suspected discontinuity encountered at r=1.62499939e+00 (|T^5| = 2.21602366e+00) ==> Suspected discontinuity encountered at r=1.63499939e+00 (|T^5| = 1.96465529e+00) ==> Suspected discontinuity encountered at r=1.64499939e+00 (|T^5| = 1.73740305e+00) ==> Suspected discontinuity encountered at r=1.65499939e+00 (|T^5| = 1.54030723e+00) ==> Suspected discontinuity encountered at r=1.66499939e+00 (|T^5| = 1.36667992e+00) ==> Suspected discontinuity encountered at r=1.67499939e+00 (|T^5| = 1.21287586e+00) ==> Suspected discontinuity encountered at r=1.68499939e+00 (|T^5| = 1.07523886e+00) ----------------------------------------------------------------------------------------------------- DIMER B--Re ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.35999891e+00 -3.62547690e+00 33 66 none Cutoff separation: 8.41010500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.52708174e-03 ** NO ** 2nd-Deriv -2.10253188e-03 ** NO ** 3rd-Deriv 1.99820601e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.18000,8.41011] at 724 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BRe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BRe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BRe.dat") ==> Suspected discontinuity encountered at r=1.19999945e+00 (|T^5| = 8.41410110e+00) ==> Suspected discontinuity encountered at r=1.20999945e+00 (|T^5| = 7.19051089e+00) ==> Suspected discontinuity encountered at r=1.21999945e+00 (|T^5| = 6.15262464e+00) ==> Suspected discontinuity encountered at r=1.22999945e+00 (|T^5| = 5.27131063e+00) ==> Suspected discontinuity encountered at r=1.23999945e+00 (|T^5| = 4.52180605e+00) ==> Suspected discontinuity encountered at r=1.24999945e+00 (|T^5| = 3.88368850e+00) ==> Suspected discontinuity encountered at r=1.25999945e+00 (|T^5| = 3.33959967e+00) ==> Suspected discontinuity encountered at r=1.26999945e+00 (|T^5| = 2.87515437e+00) ==> Suspected discontinuity encountered at r=1.27999945e+00 (|T^5| = 2.47821678e+00) ==> Suspected discontinuity encountered at r=1.28999945e+00 (|T^5| = 2.13851839e+00) ==> Suspected discontinuity encountered at r=1.29999945e+00 (|T^5| = 1.84747281e+00) ==> Suspected discontinuity encountered at r=1.30999945e+00 (|T^5| = 1.59783197e+00) ==> Suspected discontinuity encountered at r=1.31999945e+00 (|T^5| = 1.38343057e+00) ==> Suspected discontinuity encountered at r=1.32999945e+00 (|T^5| = 1.19909449e+00) ==> Suspected discontinuity encountered at r=1.33999945e+00 (|T^5| = 1.04044254e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BRe.dat") ==> Suspected discontinuity encountered at r=1.19999945e+00 (|T^5| = 1.32658662e+02) ==> Suspected discontinuity encountered at r=1.20999945e+00 (|T^5| = 1.12638241e+02) ==> Suspected discontinuity encountered at r=1.21999945e+00 (|T^5| = 9.54880527e+01) ==> Suspected discontinuity encountered at r=1.22999945e+00 (|T^5| = 8.11639922e+01) ==> Suspected discontinuity encountered at r=1.23999945e+00 (|T^5| = 6.90629868e+01) ==> Suspected discontinuity encountered at r=1.24999945e+00 (|T^5| = 5.88753768e+01) ==> Suspected discontinuity encountered at r=1.25999945e+00 (|T^5| = 5.01765111e+01) ==> Suspected discontinuity encountered at r=1.26999945e+00 (|T^5| = 4.29082048e+01) ==> Suspected discontinuity encountered at r=1.27999945e+00 (|T^5| = 3.66692787e+01) ==> Suspected discontinuity encountered at r=1.28999945e+00 (|T^5| = 3.14038147e+01) ==> Suspected discontinuity encountered at r=1.29999945e+00 (|T^5| = 2.69247795e+01) ==> Suspected discontinuity encountered at r=1.30999945e+00 (|T^5| = 2.31136129e+01) ==> Suspected discontinuity encountered at r=1.31999945e+00 (|T^5| = 1.98512179e+01) ==> Suspected discontinuity encountered at r=1.32999945e+00 (|T^5| = 1.70849816e+01) ==> Suspected discontinuity encountered at r=1.33999945e+00 (|T^5| = 1.47155714e+01) ==> Suspected discontinuity encountered at r=1.34999945e+00 (|T^5| = 1.26854175e+01) ==> Suspected discontinuity encountered at r=1.35999945e+00 (|T^5| = 1.09422471e+01) ==> Suspected discontinuity encountered at r=1.36999945e+00 (|T^5| = 9.46677459e+00) ==> Suspected discontinuity encountered at r=1.37999945e+00 (|T^5| = 8.18052801e+00) ==> Suspected discontinuity encountered at r=1.38999945e+00 (|T^5| = 7.09061745e+00) ==> Suspected discontinuity encountered at r=1.39999945e+00 (|T^5| = 6.13145183e+00) ==> Suspected discontinuity encountered at r=1.40999945e+00 (|T^5| = 5.33885089e+00) ==> Suspected discontinuity encountered at r=1.41999945e+00 (|T^5| = 4.62207818e+00) ==> Suspected discontinuity encountered at r=1.42999945e+00 (|T^5| = 4.02645856e+00) ==> Suspected discontinuity encountered at r=1.43999945e+00 (|T^5| = 3.49955944e+00) ==> Suspected discontinuity encountered at r=1.44999945e+00 (|T^5| = 3.04968030e+00) ==> Suspected discontinuity encountered at r=1.45999945e+00 (|T^5| = 2.66080098e+00) ==> Suspected discontinuity encountered at r=1.46999945e+00 (|T^5| = 2.31779815e+00) ==> Suspected discontinuity encountered at r=1.47999945e+00 (|T^5| = 2.02884064e+00) ==> Suspected discontinuity encountered at r=1.48999945e+00 (|T^5| = 1.77115383e+00) ==> Suspected discontinuity encountered at r=1.49999945e+00 (|T^5| = 1.55068319e+00) ==> Suspected discontinuity encountered at r=1.50999945e+00 (|T^5| = 1.35822372e+00) ==> Suspected discontinuity encountered at r=1.51999945e+00 (|T^5| = 1.18951434e+00) ==> Suspected discontinuity encountered at r=1.52999945e+00 (|T^5| = 1.04598911e+00) ==> Suspected discontinuity encountered at r=8.37999945e+00 (|T^5| = 2.75566288e+00) ----------------------------------------------------------------------------------------------------- DIMER B--Rf ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.42000011e+00 -2.99283805e+00 33 66 none Cutoff separation: 8.62390501e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.03442117e-03 ** NO ** 2nd-Deriv -1.65068142e-03 ** NO ** 3rd-Deriv 1.52924309e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.21000,8.62391] at 742 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BRf.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BRf.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BRf.dat") ==> Suspected discontinuity encountered at r=1.23000006e+00 (|T^5| = 5.88217608e+00) ==> Suspected discontinuity encountered at r=1.24000006e+00 (|T^5| = 5.04584265e+00) ==> Suspected discontinuity encountered at r=1.25000006e+00 (|T^5| = 4.33381956e+00) ==> Suspected discontinuity encountered at r=1.26000006e+00 (|T^5| = 3.72666515e+00) ==> Suspected discontinuity encountered at r=1.27000006e+00 (|T^5| = 3.20846114e+00) ==> Suspected discontinuity encountered at r=1.28000006e+00 (|T^5| = 2.76549387e+00) ==> Suspected discontinuity encountered at r=1.29000006e+00 (|T^5| = 2.38646347e+00) ==> Suspected discontinuity encountered at r=1.30000006e+00 (|T^5| = 2.06166790e+00) ==> Suspected discontinuity encountered at r=1.31000006e+00 (|T^5| = 1.78313000e+00) ==> Suspected discontinuity encountered at r=1.32000006e+00 (|T^5| = 1.54384513e+00) ==> Suspected discontinuity encountered at r=1.33000006e+00 (|T^5| = 1.33818761e+00) ==> Suspected discontinuity encountered at r=1.34000006e+00 (|T^5| = 1.16110171e+00) ==> Suspected discontinuity encountered at r=1.35000006e+00 (|T^5| = 1.00854641e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BRf.dat") ==> Suspected discontinuity encountered at r=1.23000006e+00 (|T^5| = 9.06148767e+01) ==> Suspected discontinuity encountered at r=1.24000006e+00 (|T^5| = 7.70340227e+01) ==> Suspected discontinuity encountered at r=1.25000006e+00 (|T^5| = 6.56875757e+01) ==> Suspected discontinuity encountered at r=1.26000006e+00 (|T^5| = 5.60236348e+01) ==> Suspected discontinuity encountered at r=1.27000006e+00 (|T^5| = 4.78446773e+01) ==> Suspected discontinuity encountered at r=1.28000006e+00 (|T^5| = 4.09368881e+01) ==> Suspected discontinuity encountered at r=1.29000006e+00 (|T^5| = 3.50318755e+01) ==> Suspected discontinuity encountered at r=1.30000006e+00 (|T^5| = 3.00584974e+01) ==> Suspected discontinuity encountered at r=1.31000006e+00 (|T^5| = 2.57747088e+01) ==> Suspected discontinuity encountered at r=1.32000006e+00 (|T^5| = 2.21669488e+01) ==> Suspected discontinuity encountered at r=1.33000006e+00 (|T^5| = 1.90599458e+01) ==> Suspected discontinuity encountered at r=1.34000006e+00 (|T^5| = 1.64186350e+01) ==> Suspected discontinuity encountered at r=1.35000006e+00 (|T^5| = 1.41532596e+01) ==> Suspected discontinuity encountered at r=1.36000006e+00 (|T^5| = 1.22215478e+01) ==> Suspected discontinuity encountered at r=1.37000006e+00 (|T^5| = 1.05547561e+01) ==> Suspected discontinuity encountered at r=1.38000006e+00 (|T^5| = 9.13382564e+00) ==> Suspected discontinuity encountered at r=1.39000006e+00 (|T^5| = 7.90383962e+00) ==> Suspected discontinuity encountered at r=1.40000006e+00 (|T^5| = 6.86226539e+00) ==> Suspected discontinuity encountered at r=1.41000006e+00 (|T^5| = 5.93509732e+00) ==> Suspected discontinuity encountered at r=1.42000006e+00 (|T^5| = 5.17090306e+00) ==> Suspected discontinuity encountered at r=1.43000006e+00 (|T^5| = 4.49280659e+00) ==> Suspected discontinuity encountered at r=1.44000006e+00 (|T^5| = 3.90229400e+00) ==> Suspected discontinuity encountered at r=1.45000006e+00 (|T^5| = 3.40599886e+00) ==> Suspected discontinuity encountered at r=1.46000006e+00 (|T^5| = 2.96685188e+00) ==> Suspected discontinuity encountered at r=1.47000006e+00 (|T^5| = 2.59032899e+00) ==> Suspected discontinuity encountered at r=1.48000006e+00 (|T^5| = 2.26035394e+00) ==> Suspected discontinuity encountered at r=1.49000006e+00 (|T^5| = 1.97972194e+00) ==> Suspected discontinuity encountered at r=1.50000006e+00 (|T^5| = 1.73044507e+00) ==> Suspected discontinuity encountered at r=1.51000006e+00 (|T^5| = 1.51376828e+00) ==> Suspected discontinuity encountered at r=1.52000006e+00 (|T^5| = 1.32959962e+00) ==> Suspected discontinuity encountered at r=1.53000006e+00 (|T^5| = 1.16672355e+00) ==> Suspected discontinuity encountered at r=1.54000006e+00 (|T^5| = 1.02258913e+00) ----------------------------------------------------------------------------------------------------- DIMER B--Rg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.05999848e+00 -2.47895603e+00 31 62 none Cutoff separation: 7.34100500e+00 -3.49015521e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -3.49015521e-12 yes 1st-Deriv 1.97958854e-03 ** NO ** 2nd-Deriv -1.88684212e-03 ** NO ** 3rd-Deriv 2.05482246e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.03000,7.34100] at 632 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BRg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BRg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BRg.dat") ==> Suspected discontinuity encountered at r=1.04999924e+00 (|T^5| = 1.40946174e+01) ==> Suspected discontinuity encountered at r=1.05999924e+00 (|T^5| = 1.17794792e+01) ==> Suspected discontinuity encountered at r=1.06999924e+00 (|T^5| = 9.86118539e+00) ==> Suspected discontinuity encountered at r=1.07999924e+00 (|T^5| = 8.26879583e+00) ==> Suspected discontinuity encountered at r=1.08999924e+00 (|T^5| = 6.94484470e+00) ==> Suspected discontinuity encountered at r=1.09999924e+00 (|T^5| = 5.84206646e+00) ==> Suspected discontinuity encountered at r=1.10999924e+00 (|T^5| = 4.92208195e+00) ==> Suspected discontinuity encountered at r=1.11999924e+00 (|T^5| = 4.15330078e+00) ==> Suspected discontinuity encountered at r=1.12999924e+00 (|T^5| = 3.50988163e+00) ==> Suspected discontinuity encountered at r=1.13999924e+00 (|T^5| = 2.97049216e+00) ==> Suspected discontinuity encountered at r=1.14999924e+00 (|T^5| = 2.51765505e+00) ==> Suspected discontinuity encountered at r=1.15999924e+00 (|T^5| = 2.13688804e+00) ==> Suspected discontinuity encountered at r=1.16999924e+00 (|T^5| = 1.81624265e+00) ==> Suspected discontinuity encountered at r=1.17999924e+00 (|T^5| = 1.54583639e+00) ==> Suspected discontinuity encountered at r=1.18999924e+00 (|T^5| = 1.31747288e+00) ==> Suspected discontinuity encountered at r=1.19999924e+00 (|T^5| = 1.12433175e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BRg.dat") ==> Suspected discontinuity encountered at r=1.04999924e+00 (|T^5| = 2.54060930e+02) ==> Suspected discontinuity encountered at r=1.05999924e+00 (|T^5| = 2.10403713e+02) ==> Suspected discontinuity encountered at r=1.06999924e+00 (|T^5| = 1.74465747e+02) ==> Suspected discontinuity encountered at r=1.07999924e+00 (|T^5| = 1.44964712e+02) ==> Suspected discontinuity encountered at r=1.08999924e+00 (|T^5| = 1.20627180e+02) ==> Suspected discontinuity encountered at r=1.09999924e+00 (|T^5| = 1.00572324e+02) ==> Suspected discontinuity encountered at r=1.10999924e+00 (|T^5| = 8.39502264e+01) ==> Suspected discontinuity encountered at r=1.11999924e+00 (|T^5| = 7.02364671e+01) ==> Suspected discontinuity encountered at r=1.12999924e+00 (|T^5| = 5.88144556e+01) ==> Suspected discontinuity encountered at r=1.13999924e+00 (|T^5| = 4.93554526e+01) ==> Suspected discontinuity encountered at r=1.14999924e+00 (|T^5| = 4.14494133e+01) ==> Suspected discontinuity encountered at r=1.15999924e+00 (|T^5| = 3.49054188e+01) ==> Suspected discontinuity encountered at r=1.16999924e+00 (|T^5| = 2.93966726e+01) ==> Suspected discontinuity encountered at r=1.17999924e+00 (|T^5| = 2.48175519e+01) ==> Suspected discontinuity encountered at r=1.18999924e+00 (|T^5| = 2.09679912e+01) ==> Suspected discontinuity encountered at r=1.19999924e+00 (|T^5| = 1.77568492e+01) ==> Suspected discontinuity encountered at r=1.20999924e+00 (|T^5| = 1.50385653e+01) ==> Suspected discontinuity encountered at r=1.21999924e+00 (|T^5| = 1.27674110e+01) ==> Suspected discontinuity encountered at r=1.22999924e+00 (|T^5| = 1.08481811e+01) ==> Suspected discontinuity encountered at r=1.23999924e+00 (|T^5| = 9.23353176e+00) ==> Suspected discontinuity encountered at r=1.24999924e+00 (|T^5| = 7.86167601e+00) ==> Suspected discontinuity encountered at r=1.25999924e+00 (|T^5| = 6.71240783e+00) ==> Suspected discontinuity encountered at r=1.26999924e+00 (|T^5| = 5.72757293e+00) ==> Suspected discontinuity encountered at r=1.27999924e+00 (|T^5| = 4.90395803e+00) ==> Suspected discontinuity encountered at r=1.28999924e+00 (|T^5| = 4.19459143e+00) ==> Suspected discontinuity encountered at r=1.29999924e+00 (|T^5| = 3.59788299e+00) ==> Suspected discontinuity encountered at r=1.30999924e+00 (|T^5| = 3.08685485e+00) ==> Suspected discontinuity encountered at r=1.31999924e+00 (|T^5| = 2.65313495e+00) ==> Suspected discontinuity encountered at r=1.32999924e+00 (|T^5| = 2.28281456e+00) ==> Suspected discontinuity encountered at r=1.33999924e+00 (|T^5| = 1.96372721e+00) ==> Suspected discontinuity encountered at r=1.34999924e+00 (|T^5| = 1.69523452e+00) ==> Suspected discontinuity encountered at r=1.35999924e+00 (|T^5| = 1.46228602e+00) ==> Suspected discontinuity encountered at r=1.36999924e+00 (|T^5| = 1.26336037e+00) ==> Suspected discontinuity encountered at r=1.37999924e+00 (|T^5| = 1.09251901e+00) ==> Suspected discontinuity encountered at r=7.30999924e+00 (|T^5| = 2.50041642e+01) ----------------------------------------------------------------------------------------------------- DIMER B--Rh ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.26999990e+00 -2.66912131e+00 31 62 none Cutoff separation: 8.08935499e+00 -1.27604702e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.27604702e-11 yes 1st-Deriv 1.93428042e-03 ** NO ** 2nd-Deriv -1.67309919e-03 ** NO ** 3rd-Deriv 1.65349184e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.13500,8.08935] at 696 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BRh.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BRh.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BRh.dat") ==> Suspected discontinuity encountered at r=1.15499995e+00 (|T^5| = 8.00970004e+00) ==> Suspected discontinuity encountered at r=1.16499995e+00 (|T^5| = 6.80339296e+00) ==> Suspected discontinuity encountered at r=1.17499995e+00 (|T^5| = 5.78670976e+00) ==> Suspected discontinuity encountered at r=1.18499995e+00 (|T^5| = 4.92875006e+00) ==> Suspected discontinuity encountered at r=1.19499995e+00 (|T^5| = 4.20358962e+00) ==> Suspected discontinuity encountered at r=1.20499995e+00 (|T^5| = 3.58986457e+00) ==> Suspected discontinuity encountered at r=1.21499995e+00 (|T^5| = 3.06974228e+00) ==> Suspected discontinuity encountered at r=1.22499995e+00 (|T^5| = 2.62829235e+00) ==> Suspected discontinuity encountered at r=1.23499995e+00 (|T^5| = 2.25320688e+00) ==> Suspected discontinuity encountered at r=1.24499995e+00 (|T^5| = 1.93397955e+00) ==> Suspected discontinuity encountered at r=1.25499995e+00 (|T^5| = 1.66204018e+00) ==> Suspected discontinuity encountered at r=1.26499995e+00 (|T^5| = 1.43003869e+00) ==> Suspected discontinuity encountered at r=1.27499995e+00 (|T^5| = 1.23184653e+00) ==> Suspected discontinuity encountered at r=1.28499995e+00 (|T^5| = 1.06239152e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BRh.dat") ==> Suspected discontinuity encountered at r=1.15499995e+00 (|T^5| = 1.31317489e+02) ==> Suspected discontinuity encountered at r=1.16499995e+00 (|T^5| = 1.10581289e+02) ==> Suspected discontinuity encountered at r=1.17499995e+00 (|T^5| = 9.32637902e+01) ==> Suspected discontinuity encountered at r=1.18499995e+00 (|T^5| = 7.87753474e+01) ==> Suspected discontinuity encountered at r=1.19499995e+00 (|T^5| = 6.66111472e+01) ==> Suspected discontinuity encountered at r=1.20499995e+00 (|T^5| = 5.64242264e+01) ==> Suspected discontinuity encountered at r=1.21499995e+00 (|T^5| = 4.78654847e+01) ==> Suspected discontinuity encountered at r=1.22499995e+00 (|T^5| = 4.06256949e+01) ==> Suspected discontinuity encountered at r=1.23499995e+00 (|T^5| = 3.45695116e+01) ==> Suspected discontinuity encountered at r=1.24499995e+00 (|T^5| = 2.94142187e+01) ==> Suspected discontinuity encountered at r=1.25499995e+00 (|T^5| = 2.50976392e+01) ==> Suspected discontinuity encountered at r=1.26499995e+00 (|T^5| = 2.14153001e+01) ==> Suspected discontinuity encountered at r=1.27499995e+00 (|T^5| = 1.82985964e+01) ==> Suspected discontinuity encountered at r=1.28499995e+00 (|T^5| = 1.56705759e+01) ==> Suspected discontinuity encountered at r=1.29499995e+00 (|T^5| = 1.34152666e+01) ==> Suspected discontinuity encountered at r=1.30499995e+00 (|T^5| = 1.15154414e+01) ==> Suspected discontinuity encountered at r=1.31499995e+00 (|T^5| = 9.88658114e+00) ==> Suspected discontinuity encountered at r=1.32499995e+00 (|T^5| = 8.49582904e+00) ==> Suspected discontinuity encountered at r=1.33499995e+00 (|T^5| = 7.32231174e+00) ==> Suspected discontinuity encountered at r=1.34499995e+00 (|T^5| = 6.30142119e+00) ==> Suspected discontinuity encountered at r=1.35499995e+00 (|T^5| = 5.43972390e+00) ==> Suspected discontinuity encountered at r=1.36499995e+00 (|T^5| = 4.69689102e+00) ==> Suspected discontinuity encountered at r=1.37499995e+00 (|T^5| = 4.05950620e+00) ==> Suspected discontinuity encountered at r=1.38499995e+00 (|T^5| = 3.51457752e+00) ==> Suspected discontinuity encountered at r=1.39499995e+00 (|T^5| = 3.04554530e+00) ==> Suspected discontinuity encountered at r=1.40499995e+00 (|T^5| = 2.63677621e+00) ==> Suspected discontinuity encountered at r=1.41499995e+00 (|T^5| = 2.29476681e+00) ==> Suspected discontinuity encountered at r=1.42499995e+00 (|T^5| = 1.98998167e+00) ==> Suspected discontinuity encountered at r=1.43499995e+00 (|T^5| = 1.73202107e+00) ==> Suspected discontinuity encountered at r=1.44499995e+00 (|T^5| = 1.50634424e+00) ==> Suspected discontinuity encountered at r=1.45499995e+00 (|T^5| = 1.31688092e+00) ==> Suspected discontinuity encountered at r=1.46499995e+00 (|T^5| = 1.14364247e+00) ==> Suspected discontinuity encountered at r=1.47499995e+00 (|T^5| = 1.00224458e+00) ----------------------------------------------------------------------------------------------------- DIMER B--Rn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.35000339e+00 -2.52317805e-01 32 64 none Cutoff separation: 8.37445499e+00 -9.18857980e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -9.18857980e-13 yes 1st-Deriv 1.76626680e-04 ** NO ** 2nd-Deriv -1.47576057e-04 ** NO ** 3rd-Deriv 1.40881376e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.17500,8.37445] at 720 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BRn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BRn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BRn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BRn.dat") ==> Suspected discontinuity encountered at r=1.19500169e+00 (|T^5| = 9.54709864e+00) ==> Suspected discontinuity encountered at r=1.20500169e+00 (|T^5| = 8.08138683e+00) ==> Suspected discontinuity encountered at r=1.21500169e+00 (|T^5| = 6.85782392e+00) ==> Suspected discontinuity encountered at r=1.22500169e+00 (|T^5| = 5.82062986e+00) ==> Suspected discontinuity encountered at r=1.23500169e+00 (|T^5| = 4.95268496e+00) ==> Suspected discontinuity encountered at r=1.24500169e+00 (|T^5| = 4.21399923e+00) ==> Suspected discontinuity encountered at r=1.25500169e+00 (|T^5| = 3.59618036e+00) ==> Suspected discontinuity encountered at r=1.26500169e+00 (|T^5| = 3.06788738e+00) ==> Suspected discontinuity encountered at r=1.27500169e+00 (|T^5| = 2.62198770e+00) ==> Suspected discontinuity encountered at r=1.28500169e+00 (|T^5| = 2.24467869e+00) ==> Suspected discontinuity encountered at r=1.29500169e+00 (|T^5| = 1.92282793e+00) ==> Suspected discontinuity encountered at r=1.30500169e+00 (|T^5| = 1.64953352e+00) ==> Suspected discontinuity encountered at r=1.31500169e+00 (|T^5| = 1.41627826e+00) ==> Suspected discontinuity encountered at r=1.32500169e+00 (|T^5| = 1.21830237e+00) ==> Suspected discontinuity encountered at r=1.33500169e+00 (|T^5| = 1.04777948e+00) ----------------------------------------------------------------------------------------------------- DIMER B--Ru ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.30999883e+00 -2.41021209e+00 32 64 none Cutoff separation: 8.23190500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.71639290e-03 ** NO ** 2nd-Deriv -1.45892836e-03 ** NO ** 3rd-Deriv 1.41670304e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.15500,8.23191] at 708 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BRu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BRu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BRu.dat") ==> Suspected discontinuity encountered at r=1.17499942e+00 (|T^5| = 6.44458305e+00) ==> Suspected discontinuity encountered at r=1.18499942e+00 (|T^5| = 5.48912764e+00) ==> Suspected discontinuity encountered at r=1.19499942e+00 (|T^5| = 4.68154243e+00) ==> Suspected discontinuity encountered at r=1.20499942e+00 (|T^5| = 3.99806110e+00) ==> Suspected discontinuity encountered at r=1.21499942e+00 (|T^5| = 3.41879453e+00) ==> Suspected discontinuity encountered at r=1.22499942e+00 (|T^5| = 2.92721067e+00) ==> Suspected discontinuity encountered at r=1.23499942e+00 (|T^5| = 2.50942655e+00) ==> Suspected discontinuity encountered at r=1.24499942e+00 (|T^5| = 2.15395888e+00) ==> Suspected discontinuity encountered at r=1.25499942e+00 (|T^5| = 1.85107577e+00) ==> Suspected discontinuity encountered at r=1.26499942e+00 (|T^5| = 1.59269969e+00) ==> Suspected discontinuity encountered at r=1.27499942e+00 (|T^5| = 1.37198701e+00) ==> Suspected discontinuity encountered at r=1.28499942e+00 (|T^5| = 1.18325139e+00) ==> Suspected discontinuity encountered at r=1.29499942e+00 (|T^5| = 1.02162016e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BRu.dat") ==> Suspected discontinuity encountered at r=1.17499942e+00 (|T^5| = 1.03856558e+02) ==> Suspected discontinuity encountered at r=1.18499942e+00 (|T^5| = 8.77395055e+01) ==> Suspected discontinuity encountered at r=1.19499942e+00 (|T^5| = 7.41782237e+01) ==> Suspected discontinuity encountered at r=1.20499942e+00 (|T^5| = 6.28470609e+01) ==> Suspected discontinuity encountered at r=1.21499942e+00 (|T^5| = 5.32843769e+01) ==> Suspected discontinuity encountered at r=1.22499942e+00 (|T^5| = 4.52687425e+01) ==> Suspected discontinuity encountered at r=1.23499942e+00 (|T^5| = 3.84745708e+01) ==> Suspected discontinuity encountered at r=1.24499942e+00 (|T^5| = 3.27892204e+01) ==> Suspected discontinuity encountered at r=1.25499942e+00 (|T^5| = 2.79231846e+01) ==> Suspected discontinuity encountered at r=1.26499942e+00 (|T^5| = 2.38594353e+01) ==> Suspected discontinuity encountered at r=1.27499942e+00 (|T^5| = 2.03848142e+01) ==> Suspected discontinuity encountered at r=1.28499942e+00 (|T^5| = 1.74448604e+01) ==> Suspected discontinuity encountered at r=1.29499942e+00 (|T^5| = 1.49460190e+01) ==> Suspected discontinuity encountered at r=1.30499942e+00 (|T^5| = 1.28207075e+01) ==> Suspected discontinuity encountered at r=1.31499942e+00 (|T^5| = 1.10118928e+01) ==> Suspected discontinuity encountered at r=1.32499942e+00 (|T^5| = 9.46937436e+00) ==> Suspected discontinuity encountered at r=1.33499942e+00 (|T^5| = 8.14120646e+00) ==> Suspected discontinuity encountered at r=1.34499942e+00 (|T^5| = 7.03136045e+00) ==> Suspected discontinuity encountered at r=1.35499942e+00 (|T^5| = 6.04877838e+00) ==> Suspected discontinuity encountered at r=1.36499942e+00 (|T^5| = 5.23891231e+00) ==> Suspected discontinuity encountered at r=1.37499942e+00 (|T^5| = 4.51540194e+00) ==> Suspected discontinuity encountered at r=1.38499942e+00 (|T^5| = 3.91993209e+00) ==> Suspected discontinuity encountered at r=1.39499942e+00 (|T^5| = 3.38531633e+00) ==> Suspected discontinuity encountered at r=1.40499942e+00 (|T^5| = 2.94496430e+00) ==> Suspected discontinuity encountered at r=1.41499942e+00 (|T^5| = 2.54912526e+00) ==> Suspected discontinuity encountered at r=1.42499942e+00 (|T^5| = 2.21818455e+00) ==> Suspected discontinuity encountered at r=1.43499942e+00 (|T^5| = 1.93117686e+00) ==> Suspected discontinuity encountered at r=1.44499942e+00 (|T^5| = 1.67709943e+00) ==> Suspected discontinuity encountered at r=1.45499942e+00 (|T^5| = 1.46532959e+00) ==> Suspected discontinuity encountered at r=1.46499942e+00 (|T^5| = 1.27584026e+00) ==> Suspected discontinuity encountered at r=1.47499942e+00 (|T^5| = 1.11348026e+00) ----------------------------------------------------------------------------------------------------- DIMER B--S ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.90000274e+00 -3.59700621e+00 31 62 none Cutoff separation: 6.77083001e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.11434155e-03 ** NO ** 2nd-Deriv -3.21853208e-03 ** NO ** 3rd-Deriv 3.79741814e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [0.95000,6.77083] at 583 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BS.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BS.dat") ==> Suspected discontinuity encountered at r=9.70001368e-01 (|T^5| = 1.87834901e+00) ==> Suspected discontinuity encountered at r=9.80001368e-01 (|T^5| = 1.56280089e+00) ==> Suspected discontinuity encountered at r=9.90001368e-01 (|T^5| = 1.30267723e+00) ==> Suspected discontinuity encountered at r=1.00000137e+00 (|T^5| = 1.08782618e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BS.dat") ==> Suspected discontinuity encountered at r=9.70001368e-01 (|T^5| = 3.47209128e+01) ==> Suspected discontinuity encountered at r=9.80001368e-01 (|T^5| = 2.85950882e+01) ==> Suspected discontinuity encountered at r=9.90001368e-01 (|T^5| = 2.35963559e+01) ==> Suspected discontinuity encountered at r=1.00000137e+00 (|T^5| = 1.95087960e+01) ==> Suspected discontinuity encountered at r=1.01000137e+00 (|T^5| = 1.61598252e+01) ==> Suspected discontinuity encountered at r=1.02000137e+00 (|T^5| = 1.34103814e+01) ==> Suspected discontinuity encountered at r=1.03000137e+00 (|T^5| = 1.11489418e+01) ==> Suspected discontinuity encountered at r=1.04000137e+00 (|T^5| = 9.28528395e+00) ==> Suspected discontinuity encountered at r=1.05000137e+00 (|T^5| = 7.74666766e+00) ==> Suspected discontinuity encountered at r=1.06000137e+00 (|T^5| = 6.47399656e+00) ==> Suspected discontinuity encountered at r=1.07000137e+00 (|T^5| = 5.41950612e+00) ==> Suspected discontinuity encountered at r=1.08000137e+00 (|T^5| = 4.54423722e+00) ==> Suspected discontinuity encountered at r=1.09000137e+00 (|T^5| = 3.81646851e+00) ==> Suspected discontinuity encountered at r=1.10000137e+00 (|T^5| = 3.21033235e+00) ==> Suspected discontinuity encountered at r=1.11000137e+00 (|T^5| = 2.70467475e+00) ==> Suspected discontinuity encountered at r=1.12000137e+00 (|T^5| = 2.28212881e+00) ==> Suspected discontinuity encountered at r=1.13000137e+00 (|T^5| = 1.92850424e+00) ==> Suspected discontinuity encountered at r=1.14000137e+00 (|T^5| = 1.63205694e+00) ==> Suspected discontinuity encountered at r=1.15000137e+00 (|T^5| = 1.38319524e+00) ==> Suspected discontinuity encountered at r=1.16000137e+00 (|T^5| = 1.17393559e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BS.dat") ==> Suspected discontinuity encountered at r=9.70001368e-01 (|T^5| = 6.77436598e+02) ==> Suspected discontinuity encountered at r=9.80001368e-01 (|T^5| = 5.52249635e+02) ==> Suspected discontinuity encountered at r=9.90001368e-01 (|T^5| = 4.51119133e+02) ==> Suspected discontinuity encountered at r=1.00000137e+00 (|T^5| = 3.69272039e+02) ==> Suspected discontinuity encountered at r=1.01000137e+00 (|T^5| = 3.02870044e+02) ==> Suspected discontinuity encountered at r=1.02000137e+00 (|T^5| = 2.48890718e+02) ==> Suspected discontinuity encountered at r=1.03000137e+00 (|T^5| = 2.04901910e+02) ==> Suspected discontinuity encountered at r=1.04000137e+00 (|T^5| = 1.69041221e+02) ==> Suspected discontinuity encountered at r=1.05000137e+00 (|T^5| = 1.39697480e+02) ==> Suspected discontinuity encountered at r=1.06000137e+00 (|T^5| = 1.15624700e+02) ==> Suspected discontinuity encountered at r=1.07000137e+00 (|T^5| = 9.59262299e+01) ==> Suspected discontinuity encountered at r=1.08000137e+00 (|T^5| = 7.96629845e+01) ==> Suspected discontinuity encountered at r=1.09000137e+00 (|T^5| = 6.63255400e+01) ==> Suspected discontinuity encountered at r=1.10000137e+00 (|T^5| = 5.52559248e+01) ==> Suspected discontinuity encountered at r=1.11000137e+00 (|T^5| = 4.61640124e+01) ==> Suspected discontinuity encountered at r=1.12000137e+00 (|T^5| = 3.85887398e+01) ==> Suspected discontinuity encountered at r=1.13000137e+00 (|T^5| = 3.23299119e+01) ==> Suspected discontinuity encountered at r=1.14000137e+00 (|T^5| = 2.71225600e+01) ==> Suspected discontinuity encountered at r=1.15000137e+00 (|T^5| = 2.27827734e+01) ==> Suspected discontinuity encountered at r=1.16000137e+00 (|T^5| = 1.91777624e+01) ==> Suspected discontinuity encountered at r=1.17000137e+00 (|T^5| = 1.61558822e+01) ==> Suspected discontinuity encountered at r=1.18000137e+00 (|T^5| = 1.36372805e+01) ==> Suspected discontinuity encountered at r=1.19000137e+00 (|T^5| = 1.15236836e+01) ==> Suspected discontinuity encountered at r=1.20000137e+00 (|T^5| = 9.75181105e+00) ==> Suspected discontinuity encountered at r=1.21000137e+00 (|T^5| = 8.26804250e+00) ==> Suspected discontinuity encountered at r=1.22000137e+00 (|T^5| = 7.01095027e+00) ==> Suspected discontinuity encountered at r=1.23000137e+00 (|T^5| = 5.96145413e+00) ==> Suspected discontinuity encountered at r=1.24000137e+00 (|T^5| = 5.07190701e+00) ==> Suspected discontinuity encountered at r=1.25000137e+00 (|T^5| = 4.31821390e+00) ==> Suspected discontinuity encountered at r=1.26000137e+00 (|T^5| = 3.68886490e+00) ==> Suspected discontinuity encountered at r=1.27000137e+00 (|T^5| = 3.14438840e+00) ==> Suspected discontinuity encountered at r=1.28000137e+00 (|T^5| = 2.69351815e+00) ==> Suspected discontinuity encountered at r=1.29000137e+00 (|T^5| = 2.30441563e+00) ==> Suspected discontinuity encountered at r=1.30000137e+00 (|T^5| = 1.97573873e+00) ==> Suspected discontinuity encountered at r=1.31000137e+00 (|T^5| = 1.69441963e+00) ==> Suspected discontinuity encountered at r=1.32000137e+00 (|T^5| = 1.45816099e+00) ==> Suspected discontinuity encountered at r=1.33000137e+00 (|T^5| = 1.25160111e+00) ==> Suspected discontinuity encountered at r=1.34000137e+00 (|T^5| = 1.07973902e+00) ==> Suspected discontinuity encountered at r=6.74000137e+00 (|T^5| = 3.58537930e+01) ----------------------------------------------------------------------------------------------------- DIMER B--Sb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.24000210e+00 -3.02409257e+00 31 62 none Cutoff separation: 7.98245000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.22088222e-03 ** NO ** 2nd-Deriv -1.94673356e-03 ** NO ** 3rd-Deriv 1.94950446e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.12000,7.98245] at 687 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BSb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BSb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BSb.dat") ==> Suspected discontinuity encountered at r=1.14000105e+00 (|T^5| = 9.90766936e+00) ==> Suspected discontinuity encountered at r=1.15000105e+00 (|T^5| = 8.39755285e+00) ==> Suspected discontinuity encountered at r=1.16000105e+00 (|T^5| = 7.12774696e+00) ==> Suspected discontinuity encountered at r=1.17000105e+00 (|T^5| = 6.05842494e+00) ==> Suspected discontinuity encountered at r=1.18000105e+00 (|T^5| = 5.15660304e+00) ==> Suspected discontinuity encountered at r=1.19000105e+00 (|T^5| = 4.39500097e+00) ==> Suspected discontinuity encountered at r=1.20000105e+00 (|T^5| = 3.75084331e+00) ==> Suspected discontinuity encountered at r=1.21000105e+00 (|T^5| = 3.20529019e+00) ==> Suspected discontinuity encountered at r=1.22000105e+00 (|T^5| = 2.74261583e+00) ==> Suspected discontinuity encountered at r=1.23000105e+00 (|T^5| = 2.34971246e+00) ==> Suspected discontinuity encountered at r=1.24000105e+00 (|T^5| = 2.01558532e+00) ==> Suspected discontinuity encountered at r=1.25000105e+00 (|T^5| = 1.73108886e+00) ==> Suspected discontinuity encountered at r=1.26000105e+00 (|T^5| = 1.48857468e+00) ==> Suspected discontinuity encountered at r=1.27000105e+00 (|T^5| = 1.28149903e+00) ==> Suspected discontinuity encountered at r=1.28000105e+00 (|T^5| = 1.10457336e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BSb.dat") ==> Suspected discontinuity encountered at r=1.14000105e+00 (|T^5| = 1.64585882e+02) ==> Suspected discontinuity encountered at r=1.15000105e+00 (|T^5| = 1.38230529e+02) ==> Suspected discontinuity encountered at r=1.16000105e+00 (|T^5| = 1.16398576e+02) ==> Suspected discontinuity encountered at r=1.17000105e+00 (|T^5| = 9.80305281e+01) ==> Suspected discontinuity encountered at r=1.18000105e+00 (|T^5| = 8.27853526e+01) ==> Suspected discontinuity encountered at r=1.19000105e+00 (|T^5| = 6.99225354e+01) ==> Suspected discontinuity encountered at r=1.20000105e+00 (|T^5| = 5.92142539e+01) ==> Suspected discontinuity encountered at r=1.21000105e+00 (|T^5| = 5.01686933e+01) ==> Suspected discontinuity encountered at r=1.22000105e+00 (|T^5| = 4.25875076e+01) ==> Suspected discontinuity encountered at r=1.23000105e+00 (|T^5| = 3.61780929e+01) ==> Suspected discontinuity encountered at r=1.24000105e+00 (|T^5| = 3.07931342e+01) ==> Suspected discontinuity encountered at r=1.25000105e+00 (|T^5| = 2.62421011e+01) ==> Suspected discontinuity encountered at r=1.26000105e+00 (|T^5| = 2.23728166e+01) ==> Suspected discontinuity encountered at r=1.27000105e+00 (|T^5| = 1.91196758e+01) ==> Suspected discontinuity encountered at r=1.28000105e+00 (|T^5| = 1.63581903e+01) ==> Suspected discontinuity encountered at r=1.29000105e+00 (|T^5| = 1.39833376e+01) ==> Suspected discontinuity encountered at r=1.30000105e+00 (|T^5| = 1.20188951e+01) ==> Suspected discontinuity encountered at r=1.31000105e+00 (|T^5| = 1.02906156e+01) ==> Suspected discontinuity encountered at r=1.32000105e+00 (|T^5| = 8.85221294e+00) ==> Suspected discontinuity encountered at r=1.33000105e+00 (|T^5| = 7.62031526e+00) ==> Suspected discontinuity encountered at r=1.34000105e+00 (|T^5| = 6.55181002e+00) ==> Suspected discontinuity encountered at r=1.35000105e+00 (|T^5| = 5.65722122e+00) ==> Suspected discontinuity encountered at r=1.36000105e+00 (|T^5| = 4.87883981e+00) ==> Suspected discontinuity encountered at r=1.37000105e+00 (|T^5| = 4.21691964e+00) ==> Suspected discontinuity encountered at r=1.38000105e+00 (|T^5| = 3.64748104e+00) ==> Suspected discontinuity encountered at r=1.39000105e+00 (|T^5| = 3.15807739e+00) ==> Suspected discontinuity encountered at r=1.40000105e+00 (|T^5| = 2.73637710e+00) ==> Suspected discontinuity encountered at r=1.41000105e+00 (|T^5| = 2.37559972e+00) ==> Suspected discontinuity encountered at r=1.42000105e+00 (|T^5| = 2.06272499e+00) ==> Suspected discontinuity encountered at r=1.43000105e+00 (|T^5| = 1.79072671e+00) ==> Suspected discontinuity encountered at r=1.44000105e+00 (|T^5| = 1.56387403e+00) ==> Suspected discontinuity encountered at r=1.45000105e+00 (|T^5| = 1.35608452e+00) ==> Suspected discontinuity encountered at r=1.46000105e+00 (|T^5| = 1.18641035e+00) ==> Suspected discontinuity encountered at r=1.47000105e+00 (|T^5| = 1.03301222e+00) ==> Suspected discontinuity encountered at r=7.95000105e+00 (|T^5| = 4.46991336e+01) ----------------------------------------------------------------------------------------------------- DIMER B--Sc ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.55000367e+00 -2.21097572e+00 32 64 none Cutoff separation: 9.08715500e+00 -6.84212973e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -6.84212973e-12 yes 1st-Deriv 1.42635167e-03 ** NO ** 2nd-Deriv -1.09828442e-03 ** NO ** 3rd-Deriv 9.66231363e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.27500,9.08715] at 782 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BSc.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BSc.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BSc.dat") ==> Suspected discontinuity encountered at r=1.29500184e+00 (|T^5| = 3.07087339e+00) ==> Suspected discontinuity encountered at r=1.30500184e+00 (|T^5| = 2.65450550e+00) ==> Suspected discontinuity encountered at r=1.31500184e+00 (|T^5| = 2.29709076e+00) ==> Suspected discontinuity encountered at r=1.32500184e+00 (|T^5| = 1.99003110e+00) ==> Suspected discontinuity encountered at r=1.33500184e+00 (|T^5| = 1.72583092e+00) ==> Suspected discontinuity encountered at r=1.34500184e+00 (|T^5| = 1.49829096e+00) ==> Suspected discontinuity encountered at r=1.35500184e+00 (|T^5| = 1.30212569e+00) ==> Suspected discontinuity encountered at r=1.36500184e+00 (|T^5| = 1.13279566e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BSc.dat") ==> Suspected discontinuity encountered at r=1.29500184e+00 (|T^5| = 4.49094835e+01) ==> Suspected discontinuity encountered at r=1.30500184e+00 (|T^5| = 3.85369977e+01) ==> Suspected discontinuity encountered at r=1.31500184e+00 (|T^5| = 3.30925102e+01) ==> Suspected discontinuity encountered at r=1.32500184e+00 (|T^5| = 2.84432246e+01) ==> Suspected discontinuity encountered at r=1.33500184e+00 (|T^5| = 2.45022891e+01) ==> Suspected discontinuity encountered at r=1.34500184e+00 (|T^5| = 2.10924842e+01) ==> Suspected discontinuity encountered at r=1.35500184e+00 (|T^5| = 1.82186118e+01) ==> Suspected discontinuity encountered at r=1.36500184e+00 (|T^5| = 1.57139926e+01) ==> Suspected discontinuity encountered at r=1.37500184e+00 (|T^5| = 1.35998250e+01) ==> Suspected discontinuity encountered at r=1.38500184e+00 (|T^5| = 1.17575764e+01) ==> Suspected discontinuity encountered at r=1.39500184e+00 (|T^5| = 1.02047653e+01) ==> Suspected discontinuity encountered at r=1.40500184e+00 (|T^5| = 8.82228318e+00) ==> Suspected discontinuity encountered at r=1.41500184e+00 (|T^5| = 7.68669503e+00) ==> Suspected discontinuity encountered at r=1.42500184e+00 (|T^5| = 6.65995037e+00) ==> Suspected discontinuity encountered at r=1.43500184e+00 (|T^5| = 5.80444373e+00) ==> Suspected discontinuity encountered at r=1.44500184e+00 (|T^5| = 5.04398028e+00) ==> Suspected discontinuity encountered at r=1.45500184e+00 (|T^5| = 4.40477053e+00) ==> Suspected discontinuity encountered at r=1.46500184e+00 (|T^5| = 3.83851978e+00) ==> Suspected discontinuity encountered at r=1.47500184e+00 (|T^5| = 3.34800706e+00) ==> Suspected discontinuity encountered at r=1.48500184e+00 (|T^5| = 2.93181683e+00) ==> Suspected discontinuity encountered at r=1.49500184e+00 (|T^5| = 2.56134812e+00) ==> Suspected discontinuity encountered at r=1.50500184e+00 (|T^5| = 2.23921287e+00) ==> Suspected discontinuity encountered at r=1.51500184e+00 (|T^5| = 1.97169885e+00) ==> Suspected discontinuity encountered at r=1.52500184e+00 (|T^5| = 1.71789839e+00) ==> Suspected discontinuity encountered at r=1.53500184e+00 (|T^5| = 1.51564872e+00) ==> Suspected discontinuity encountered at r=1.54500184e+00 (|T^5| = 1.32658930e+00) ==> Suspected discontinuity encountered at r=1.55500184e+00 (|T^5| = 1.17108811e+00) ==> Suspected discontinuity encountered at r=1.56500184e+00 (|T^5| = 1.02595305e+00) ==> Suspected discontinuity encountered at r=9.05500184e+00 (|T^5| = 2.98847222e+01) ----------------------------------------------------------------------------------------------------- DIMER B--Se ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.05000295e+00 -3.16686535e+00 31 62 none Cutoff separation: 7.30537000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.54128941e-03 ** NO ** 2nd-Deriv -2.43409407e-03 ** NO ** 3rd-Deriv 2.66222497e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.02500,7.30537] at 629 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BSe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BSe.dat") ==> Suspected discontinuity encountered at r=1.04500148e+00 (|T^5| = 1.08317191e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BSe.dat") ==> Suspected discontinuity encountered at r=1.04500148e+00 (|T^5| = 1.85898789e+01) ==> Suspected discontinuity encountered at r=1.05500148e+00 (|T^5| = 1.55231607e+01) ==> Suspected discontinuity encountered at r=1.06500148e+00 (|T^5| = 1.29843429e+01) ==> Suspected discontinuity encountered at r=1.07500148e+00 (|T^5| = 1.08787229e+01) ==> Suspected discontinuity encountered at r=1.08500148e+00 (|T^5| = 9.12951449e+00) ==> Suspected discontinuity encountered at r=1.09500148e+00 (|T^5| = 7.67375044e+00) ==> Suspected discontinuity encountered at r=1.10500148e+00 (|T^5| = 6.46034217e+00) ==> Suspected discontinuity encountered at r=1.11500148e+00 (|T^5| = 5.44710520e+00) ==> Suspected discontinuity encountered at r=1.12500148e+00 (|T^5| = 4.59982781e+00) ==> Suspected discontinuity encountered at r=1.13500148e+00 (|T^5| = 3.89007603e+00) ==> Suspected discontinuity encountered at r=1.14500148e+00 (|T^5| = 3.29465729e+00) ==> Suspected discontinuity encountered at r=1.15500148e+00 (|T^5| = 2.79440049e+00) ==> Suspected discontinuity encountered at r=1.16500148e+00 (|T^5| = 2.37342935e+00) ==> Suspected discontinuity encountered at r=1.17500148e+00 (|T^5| = 2.01868708e+00) ==> Suspected discontinuity encountered at r=1.18500148e+00 (|T^5| = 1.71930302e+00) ==> Suspected discontinuity encountered at r=1.19500148e+00 (|T^5| = 1.46627955e+00) ==> Suspected discontinuity encountered at r=1.20500148e+00 (|T^5| = 1.25215024e+00) ==> Suspected discontinuity encountered at r=1.21500148e+00 (|T^5| = 1.07067179e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BSe.dat") ==> Suspected discontinuity encountered at r=1.04500148e+00 (|T^5| = 3.36685402e+02) ==> Suspected discontinuity encountered at r=1.05500148e+00 (|T^5| = 2.78583369e+02) ==> Suspected discontinuity encountered at r=1.06500148e+00 (|T^5| = 2.30798144e+02) ==> Suspected discontinuity encountered at r=1.07500148e+00 (|T^5| = 1.91608493e+02) ==> Suspected discontinuity encountered at r=1.08500148e+00 (|T^5| = 1.59286630e+02) ==> Suspected discontinuity encountered at r=1.09500148e+00 (|T^5| = 1.32721061e+02) ==> Suspected discontinuity encountered at r=1.10500148e+00 (|T^5| = 1.10675589e+02) ==> Suspected discontinuity encountered at r=1.11500148e+00 (|T^5| = 9.25330322e+01) ==> Suspected discontinuity encountered at r=1.12500148e+00 (|T^5| = 7.74141399e+01) ==> Suspected discontinuity encountered at r=1.13500148e+00 (|T^5| = 6.49254863e+01) ==> Suspected discontinuity encountered at r=1.14500148e+00 (|T^5| = 5.44714389e+01) ==> Suspected discontinuity encountered at r=1.15500148e+00 (|T^5| = 4.58443538e+01) ==> Suspected discontinuity encountered at r=1.16500148e+00 (|T^5| = 3.85831159e+01) ==> Suspected discontinuity encountered at r=1.17500148e+00 (|T^5| = 3.25357519e+01) ==> Suspected discontinuity encountered at r=1.18500148e+00 (|T^5| = 2.74975182e+01) ==> Suspected discontinuity encountered at r=1.19500148e+00 (|T^5| = 2.32311855e+01) ==> Suspected discontinuity encountered at r=1.20500148e+00 (|T^5| = 1.96980777e+01) ==> Suspected discontinuity encountered at r=1.21500148e+00 (|T^5| = 1.66886401e+01) ==> Suspected discontinuity encountered at r=1.22500148e+00 (|T^5| = 1.41811921e+01) ==> Suspected discontinuity encountered at r=1.23500148e+00 (|T^5| = 1.20581762e+01) ==> Suspected discontinuity encountered at r=1.24500148e+00 (|T^5| = 1.02596947e+01) ==> Suspected discontinuity encountered at r=1.25500148e+00 (|T^5| = 8.75902707e+00) ==> Suspected discontinuity encountered at r=1.26500148e+00 (|T^5| = 7.46551085e+00) ==> Suspected discontinuity encountered at r=1.27500148e+00 (|T^5| = 6.38628965e+00) ==> Suspected discontinuity encountered at r=1.28500148e+00 (|T^5| = 5.46440034e+00) ==> Suspected discontinuity encountered at r=1.29500148e+00 (|T^5| = 4.67947093e+00) ==> Suspected discontinuity encountered at r=1.30500148e+00 (|T^5| = 4.01614737e+00) ==> Suspected discontinuity encountered at r=1.31500148e+00 (|T^5| = 3.44760563e+00) ==> Suspected discontinuity encountered at r=1.32500148e+00 (|T^5| = 2.96353827e+00) ==> Suspected discontinuity encountered at r=1.33500148e+00 (|T^5| = 2.55225413e+00) ==> Suspected discontinuity encountered at r=1.34500148e+00 (|T^5| = 2.19805568e+00) ==> Suspected discontinuity encountered at r=1.35500148e+00 (|T^5| = 1.89677874e+00) ==> Suspected discontinuity encountered at r=1.36500148e+00 (|T^5| = 1.63669310e+00) ==> Suspected discontinuity encountered at r=1.37500148e+00 (|T^5| = 1.41655206e+00) ==> Suspected discontinuity encountered at r=1.38500148e+00 (|T^5| = 1.22434846e+00) ==> Suspected discontinuity encountered at r=1.39500148e+00 (|T^5| = 1.06125785e+00) ==> Suspected discontinuity encountered at r=7.27500148e+00 (|T^5| = 1.17582092e+01) ----------------------------------------------------------------------------------------------------- DIMER B--Sg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.28000103e+00 -4.27703854e+00 31 62 none Cutoff separation: 8.12500500e+00 -1.12345515e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.12345515e-11 yes 1st-Deriv 3.08589629e-03 ** NO ** 2nd-Deriv -2.65750346e-03 ** NO ** 3rd-Deriv 2.61483600e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.14000,8.12500] at 699 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BSg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BSg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BSg.dat") ==> Suspected discontinuity encountered at r=1.16000052e+00 (|T^5| = 1.24677523e+01) ==> Suspected discontinuity encountered at r=1.17000052e+00 (|T^5| = 1.05972728e+01) ==> Suspected discontinuity encountered at r=1.18000052e+00 (|T^5| = 9.01996888e+00) ==> Suspected discontinuity encountered at r=1.19000052e+00 (|T^5| = 7.68774468e+00) ==> Suspected discontinuity encountered at r=1.20000052e+00 (|T^5| = 6.56103111e+00) ==> Suspected discontinuity encountered at r=1.21000052e+00 (|T^5| = 5.60679443e+00) ==> Suspected discontinuity encountered at r=1.22000052e+00 (|T^5| = 4.79751028e+00) ==> Suspected discontinuity encountered at r=1.23000052e+00 (|T^5| = 4.11021210e+00) ==> Suspected discontinuity encountered at r=1.24000052e+00 (|T^5| = 3.52578657e+00) ==> Suspected discontinuity encountered at r=1.25000052e+00 (|T^5| = 3.02818474e+00) ==> Suspected discontinuity encountered at r=1.26000052e+00 (|T^5| = 2.60390470e+00) ==> Suspected discontinuity encountered at r=1.27000052e+00 (|T^5| = 2.24176695e+00) ==> Suspected discontinuity encountered at r=1.28000052e+00 (|T^5| = 1.93222331e+00) ==> Suspected discontinuity encountered at r=1.29000052e+00 (|T^5| = 1.66735602e+00) ==> Suspected discontinuity encountered at r=1.30000052e+00 (|T^5| = 1.44041769e+00) ==> Suspected discontinuity encountered at r=1.31000052e+00 (|T^5| = 1.24574672e+00) ==> Suspected discontinuity encountered at r=1.32000052e+00 (|T^5| = 1.07858568e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BSg.dat") ==> Suspected discontinuity encountered at r=1.16000052e+00 (|T^5| = 2.03418967e+02) ==> Suspected discontinuity encountered at r=1.17000052e+00 (|T^5| = 1.71594054e+02) ==> Suspected discontinuity encountered at r=1.18000052e+00 (|T^5| = 1.44717386e+02) ==> Suspected discontinuity encountered at r=1.19000052e+00 (|T^5| = 1.22343330e+02) ==> Suspected discontinuity encountered at r=1.20000052e+00 (|T^5| = 1.03584104e+02) ==> Suspected discontinuity encountered at r=1.21000052e+00 (|T^5| = 8.77326452e+01) ==> Suspected discontinuity encountered at r=1.22000052e+00 (|T^5| = 7.44852744e+01) ==> Suspected discontinuity encountered at r=1.23000052e+00 (|T^5| = 6.33138634e+01) ==> Suspected discontinuity encountered at r=1.24000052e+00 (|T^5| = 5.38370691e+01) ==> Suspected discontinuity encountered at r=1.25000052e+00 (|T^5| = 4.59082772e+01) ==> Suspected discontinuity encountered at r=1.26000052e+00 (|T^5| = 3.91293849e+01) ==> Suspected discontinuity encountered at r=1.27000052e+00 (|T^5| = 3.34693477e+01) ==> Suspected discontinuity encountered at r=1.28000052e+00 (|T^5| = 2.85708494e+01) ==> Suspected discontinuity encountered at r=1.29000052e+00 (|T^5| = 2.45087538e+01) ==> Suspected discontinuity encountered at r=1.30000052e+00 (|T^5| = 2.09804026e+01) ==> Suspected discontinuity encountered at r=1.31000052e+00 (|T^5| = 1.80269549e+01) ==> Suspected discontinuity encountered at r=1.32000052e+00 (|T^5| = 1.54849536e+01) ==> Suspected discontinuity encountered at r=1.33000052e+00 (|T^5| = 1.33128716e+01) ==> Suspected discontinuity encountered at r=1.34000052e+00 (|T^5| = 1.14766553e+01) ==> Suspected discontinuity encountered at r=1.35000052e+00 (|T^5| = 9.88880390e+00) ==> Suspected discontinuity encountered at r=1.36000052e+00 (|T^5| = 8.53789146e+00) ==> Suspected discontinuity encountered at r=1.37000052e+00 (|T^5| = 7.37518033e+00) ==> Suspected discontinuity encountered at r=1.38000052e+00 (|T^5| = 6.37962599e+00) ==> Suspected discontinuity encountered at r=1.39000052e+00 (|T^5| = 5.52734016e+00) ==> Suspected discontinuity encountered at r=1.40000052e+00 (|T^5| = 4.78497681e+00) ==> Suspected discontinuity encountered at r=1.41000052e+00 (|T^5| = 4.15683807e+00) ==> Suspected discontinuity encountered at r=1.42000052e+00 (|T^5| = 3.60572509e+00) ==> Suspected discontinuity encountered at r=1.43000052e+00 (|T^5| = 3.13948462e+00) ==> Suspected discontinuity encountered at r=1.44000052e+00 (|T^5| = 2.72734208e+00) ==> Suspected discontinuity encountered at r=1.45000052e+00 (|T^5| = 2.37845045e+00) ==> Suspected discontinuity encountered at r=1.46000052e+00 (|T^5| = 2.07271064e+00) ==> Suspected discontinuity encountered at r=1.47000052e+00 (|T^5| = 1.80935591e+00) ==> Suspected discontinuity encountered at r=1.48000052e+00 (|T^5| = 1.57957675e+00) ==> Suspected discontinuity encountered at r=1.49000052e+00 (|T^5| = 1.38090610e+00) ==> Suspected discontinuity encountered at r=1.50000052e+00 (|T^5| = 1.20886200e+00) ==> Suspected discontinuity encountered at r=1.51000052e+00 (|T^5| = 1.05943726e+00) ----------------------------------------------------------------------------------------------------- DIMER B--Si ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.96000394e+00 -3.06592419e+00 32 64 none Cutoff separation: 6.98464500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.57327359e-03 ** NO ** 2nd-Deriv -2.57798695e-03 ** NO ** 3rd-Deriv 2.94973316e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [0.98000,6.98465] at 601 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BSi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BSi.dat") ==> Suspected discontinuity encountered at r=1.00000197e+00 (|T^5| = 1.34687792e+00) ==> Suspected discontinuity encountered at r=1.01000197e+00 (|T^5| = 1.12676176e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BSi.dat") ==> Suspected discontinuity encountered at r=1.00000197e+00 (|T^5| = 2.41523597e+01) ==> Suspected discontinuity encountered at r=1.01000197e+00 (|T^5| = 2.00063920e+01) ==> Suspected discontinuity encountered at r=1.02000197e+00 (|T^5| = 1.66027755e+01) ==> Suspected discontinuity encountered at r=1.03000197e+00 (|T^5| = 1.38030988e+01) ==> Suspected discontinuity encountered at r=1.04000197e+00 (|T^5| = 1.14959724e+01) ==> Suspected discontinuity encountered at r=1.05000197e+00 (|T^5| = 9.59112579e+00) ==> Suspected discontinuity encountered at r=1.06000197e+00 (|T^5| = 8.01558675e+00) ==> Suspected discontinuity encountered at r=1.07000197e+00 (|T^5| = 6.71008593e+00) ==> Suspected discontinuity encountered at r=1.08000197e+00 (|T^5| = 5.62648074e+00) ==> Suspected discontinuity encountered at r=1.09000197e+00 (|T^5| = 4.72545662e+00) ==> Suspected discontinuity encountered at r=1.10000197e+00 (|T^5| = 3.97503921e+00) ==> Suspected discontinuity encountered at r=1.11000197e+00 (|T^5| = 3.34898126e+00) ==> Suspected discontinuity encountered at r=1.12000197e+00 (|T^5| = 2.82583998e+00) ==> Suspected discontinuity encountered at r=1.13000197e+00 (|T^5| = 2.38800415e+00) ==> Suspected discontinuity encountered at r=1.14000197e+00 (|T^5| = 2.02097529e+00) ==> Suspected discontinuity encountered at r=1.15000197e+00 (|T^5| = 1.71283879e+00) ==> Suspected discontinuity encountered at r=1.16000197e+00 (|T^5| = 1.45374808e+00) ==> Suspected discontinuity encountered at r=1.17000197e+00 (|T^5| = 1.23557667e+00) ==> Suspected discontinuity encountered at r=1.18000197e+00 (|T^5| = 1.05158665e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BSi.dat") ==> Suspected discontinuity encountered at r=1.00000197e+00 (|T^5| = 4.57128529e+02) ==> Suspected discontinuity encountered at r=1.01000197e+00 (|T^5| = 3.74973904e+02) ==> Suspected discontinuity encountered at r=1.02000197e+00 (|T^5| = 3.08051991e+02) ==> Suspected discontinuity encountered at r=1.03000197e+00 (|T^5| = 2.53740690e+02) ==> Suspected discontinuity encountered at r=1.04000197e+00 (|T^5| = 2.09229680e+02) ==> Suspected discontinuity encountered at r=1.05000197e+00 (|T^5| = 1.72940199e+02) ==> Suspected discontinuity encountered at r=1.06000197e+00 (|T^5| = 1.43172673e+02) ==> Suspected discontinuity encountered at r=1.07000197e+00 (|T^5| = 1.18732334e+02) ==> Suspected discontinuity encountered at r=1.08000197e+00 (|T^5| = 9.86462416e+01) ==> Suspected discontinuity encountered at r=1.09000197e+00 (|T^5| = 8.20996095e+01) ==> Suspected discontinuity encountered at r=1.10000197e+00 (|T^5| = 6.84243333e+01) ==> Suspected discontinuity encountered at r=1.11000197e+00 (|T^5| = 5.71435908e+01) ==> Suspected discontinuity encountered at r=1.12000197e+00 (|T^5| = 4.77840984e+01) ==> Suspected discontinuity encountered at r=1.13000197e+00 (|T^5| = 4.00244259e+01) ==> Suspected discontinuity encountered at r=1.14000197e+00 (|T^5| = 3.35802104e+01) ==> Suspected discontinuity encountered at r=1.15000197e+00 (|T^5| = 2.82151894e+01) ==> Suspected discontinuity encountered at r=1.16000197e+00 (|T^5| = 2.37387980e+01) ==> Suspected discontinuity encountered at r=1.17000197e+00 (|T^5| = 2.00062860e+01) ==> Suspected discontinuity encountered at r=1.18000197e+00 (|T^5| = 1.68890769e+01) ==> Suspected discontinuity encountered at r=1.19000197e+00 (|T^5| = 1.42622303e+01) ==> Suspected discontinuity encountered at r=1.20000197e+00 (|T^5| = 1.20822131e+01) ==> Suspected discontinuity encountered at r=1.21000197e+00 (|T^5| = 1.02334293e+01) ==> Suspected discontinuity encountered at r=1.22000197e+00 (|T^5| = 8.68394881e+00) ==> Suspected discontinuity encountered at r=1.23000197e+00 (|T^5| = 7.38312767e+00) ==> Suspected discontinuity encountered at r=1.24000197e+00 (|T^5| = 6.27698414e+00) ==> Suspected discontinuity encountered at r=1.25000197e+00 (|T^5| = 5.35292759e+00) ==> Suspected discontinuity encountered at r=1.26000197e+00 (|T^5| = 4.56321930e+00) ==> Suspected discontinuity encountered at r=1.27000197e+00 (|T^5| = 3.89785426e+00) ==> Suspected discontinuity encountered at r=1.28000197e+00 (|T^5| = 3.33517097e+00) ==> Suspected discontinuity encountered at r=1.29000197e+00 (|T^5| = 2.85277878e+00) ==> Suspected discontinuity encountered at r=1.30000197e+00 (|T^5| = 2.44683990e+00) ==> Suspected discontinuity encountered at r=1.31000197e+00 (|T^5| = 2.10164929e+00) ==> Suspected discontinuity encountered at r=1.32000197e+00 (|T^5| = 1.80231090e+00) ==> Suspected discontinuity encountered at r=1.33000197e+00 (|T^5| = 1.55304618e+00) ==> Suspected discontinuity encountered at r=1.34000197e+00 (|T^5| = 1.33590029e+00) ==> Suspected discontinuity encountered at r=1.35000197e+00 (|T^5| = 1.15288074e+00) ----------------------------------------------------------------------------------------------------- DIMER B--Sm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.83000183e+00 -1.24224268e+00 34 68 none Cutoff separation: 1.00849550e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 7.22108265e-04 ** NO ** 2nd-Deriv -5.01010201e-04 ** NO ** 3rd-Deriv 3.97100416e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.41500,10.08496] at 867 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BSm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BSm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BSm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BSm.dat") ==> Suspected discontinuity encountered at r=1.43500092e+00 (|T^5| = 1.13993213e+01) ==> Suspected discontinuity encountered at r=1.44500092e+00 (|T^5| = 9.89528135e+00) ==> Suspected discontinuity encountered at r=1.45500092e+00 (|T^5| = 8.64019504e+00) ==> Suspected discontinuity encountered at r=1.46500092e+00 (|T^5| = 7.54139112e+00) ==> Suspected discontinuity encountered at r=1.47500092e+00 (|T^5| = 6.56311811e+00) ==> Suspected discontinuity encountered at r=1.48500092e+00 (|T^5| = 5.76234199e+00) ==> Suspected discontinuity encountered at r=1.49500092e+00 (|T^5| = 5.01811440e+00) ==> Suspected discontinuity encountered at r=1.50500092e+00 (|T^5| = 4.40965320e+00) ==> Suspected discontinuity encountered at r=1.51500092e+00 (|T^5| = 3.84872458e+00) ==> Suspected discontinuity encountered at r=1.52500092e+00 (|T^5| = 3.39353198e+00) ==> Suspected discontinuity encountered at r=1.53500092e+00 (|T^5| = 2.95787816e+00) ==> Suspected discontinuity encountered at r=1.54500092e+00 (|T^5| = 2.61969150e+00) ==> Suspected discontinuity encountered at r=1.55500092e+00 (|T^5| = 2.28361196e+00) ==> Suspected discontinuity encountered at r=1.56500092e+00 (|T^5| = 2.02785705e+00) ==> Suspected discontinuity encountered at r=1.57500092e+00 (|T^5| = 1.76925835e+00) ==> Suspected discontinuity encountered at r=1.58500092e+00 (|T^5| = 1.57144089e+00) ==> Suspected discontinuity encountered at r=1.59500092e+00 (|T^5| = 1.37890220e+00) ==> Suspected discontinuity encountered at r=1.60500092e+00 (|T^5| = 1.22406772e+00) ==> Suspected discontinuity encountered at r=1.61500092e+00 (|T^5| = 1.07352437e+00) ----------------------------------------------------------------------------------------------------- DIMER B--Sn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.24000210e+00 -2.37234956e+00 31 62 none Cutoff separation: 7.98245000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.74224460e-03 ** NO ** 2nd-Deriv -1.52717961e-03 ** NO ** 3rd-Deriv 1.52935333e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.12000,7.98245] at 687 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BSn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BSn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BSn.dat") ==> Suspected discontinuity encountered at r=1.14000105e+00 (|T^5| = 7.77240196e+00) ==> Suspected discontinuity encountered at r=1.15000105e+00 (|T^5| = 6.58773357e+00) ==> Suspected discontinuity encountered at r=1.16000105e+00 (|T^5| = 5.59160314e+00) ==> Suspected discontinuity encountered at r=1.17000105e+00 (|T^5| = 4.75272676e+00) ==> Suspected discontinuity encountered at r=1.18000105e+00 (|T^5| = 4.04527176e+00) ==> Suspected discontinuity encountered at r=1.19000105e+00 (|T^5| = 3.44780225e+00) ==> Suspected discontinuity encountered at r=1.20000105e+00 (|T^5| = 2.94247351e+00) ==> Suspected discontinuity encountered at r=1.21000105e+00 (|T^5| = 2.51449652e+00) ==> Suspected discontinuity encountered at r=1.22000105e+00 (|T^5| = 2.15153371e+00) ==> Suspected discontinuity encountered at r=1.23000105e+00 (|T^5| = 1.84331369e+00) ==> Suspected discontinuity encountered at r=1.24000105e+00 (|T^5| = 1.58118890e+00) ==> Suspected discontinuity encountered at r=1.25000105e+00 (|T^5| = 1.35801179e+00) ==> Suspected discontinuity encountered at r=1.26000105e+00 (|T^5| = 1.16776232e+00) ==> Suspected discontinuity encountered at r=1.27000105e+00 (|T^5| = 1.00531232e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BSn.dat") ==> Suspected discontinuity encountered at r=1.14000105e+00 (|T^5| = 1.29102682e+02) ==> Suspected discontinuity encountered at r=1.15000105e+00 (|T^5| = 1.08446756e+02) ==> Suspected discontinuity encountered at r=1.16000105e+00 (|T^5| = 9.13082758e+01) ==> Suspected discontinuity encountered at r=1.17000105e+00 (|T^5| = 7.69071334e+01) ==> Suspected discontinuity encountered at r=1.18000105e+00 (|T^5| = 6.49384990e+01) ==> Suspected discontinuity encountered at r=1.19000105e+00 (|T^5| = 5.48592514e+01) ==> Suspected discontinuity encountered at r=1.20000105e+00 (|T^5| = 4.64473390e+01) ==> Suspected discontinuity encountered at r=1.21000105e+00 (|T^5| = 3.93611208e+01) ==> Suspected discontinuity encountered at r=1.22000105e+00 (|T^5| = 3.34044181e+01) ==> Suspected discontinuity encountered at r=1.23000105e+00 (|T^5| = 2.83845008e+01) ==> Suspected discontinuity encountered at r=1.24000105e+00 (|T^5| = 2.41553675e+01) ==> Suspected discontinuity encountered at r=1.25000105e+00 (|T^5| = 2.05869974e+01) ==> Suspected discontinuity encountered at r=1.26000105e+00 (|T^5| = 1.75504345e+01) ==> Suspected discontinuity encountered at r=1.27000105e+00 (|T^5| = 1.49999781e+01) ==> Suspected discontinuity encountered at r=1.28000105e+00 (|T^5| = 1.28319959e+01) ==> Suspected discontinuity encountered at r=1.29000105e+00 (|T^5| = 1.09696847e+01) ==> Suspected discontinuity encountered at r=1.30000105e+00 (|T^5| = 9.42932538e+00) ==> Suspected discontinuity encountered at r=1.31000105e+00 (|T^5| = 8.07183949e+00) ==> Suspected discontinuity encountered at r=1.32000105e+00 (|T^5| = 6.94535517e+00) ==> Suspected discontinuity encountered at r=1.33000105e+00 (|T^5| = 5.97734998e+00) ==> Suspected discontinuity encountered at r=1.34000105e+00 (|T^5| = 5.13984110e+00) ==> Suspected discontinuity encountered at r=1.35000105e+00 (|T^5| = 4.43853692e+00) ==> Suspected discontinuity encountered at r=1.36000105e+00 (|T^5| = 3.82660628e+00) ==> Suspected discontinuity encountered at r=1.37000105e+00 (|T^5| = 3.30883237e+00) ==> Suspected discontinuity encountered at r=1.38000105e+00 (|T^5| = 2.86076197e+00) ==> Suspected discontinuity encountered at r=1.39000105e+00 (|T^5| = 2.47788826e+00) ==> Suspected discontinuity encountered at r=1.40000105e+00 (|T^5| = 2.14642800e+00) ==> Suspected discontinuity encountered at r=1.41000105e+00 (|T^5| = 1.86362846e+00) ==> Suspected discontinuity encountered at r=1.42000105e+00 (|T^5| = 1.61839379e+00) ==> Suspected discontinuity encountered at r=1.43000105e+00 (|T^5| = 1.40433469e+00) ==> Suspected discontinuity encountered at r=1.44000105e+00 (|T^5| = 1.22745188e+00) ==> Suspected discontinuity encountered at r=1.45000105e+00 (|T^5| = 1.06317443e+00) ==> Suspected discontinuity encountered at r=7.95000105e+00 (|T^5| = 3.50657156e+01) ----------------------------------------------------------------------------------------------------- DIMER B--Sr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.80000403e+00 -6.29744420e-01 34 68 none Cutoff separation: 9.97805499e+00 -2.50587181e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -2.50587181e-12 yes 1st-Deriv 3.69988624e-04 ** NO ** 2nd-Deriv -2.59452957e-04 ** NO ** 3rd-Deriv 2.07877249e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.40000,9.97805] at 858 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BSr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BSr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BSr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BSr.dat") ==> Suspected discontinuity encountered at r=1.42000201e+00 (|T^5| = 6.26890669e+00) ==> Suspected discontinuity encountered at r=1.43000201e+00 (|T^5| = 5.44172230e+00) ==> Suspected discontinuity encountered at r=1.44000201e+00 (|T^5| = 4.73395050e+00) ==> Suspected discontinuity encountered at r=1.45000201e+00 (|T^5| = 4.12933345e+00) ==> Suspected discontinuity encountered at r=1.46000201e+00 (|T^5| = 3.59378152e+00) ==> Suspected discontinuity encountered at r=1.47000201e+00 (|T^5| = 3.14344846e+00) ==> Suspected discontinuity encountered at r=1.48000201e+00 (|T^5| = 2.73960542e+00) ==> Suspected discontinuity encountered at r=1.49000201e+00 (|T^5| = 2.39972220e+00) ==> Suspected discontinuity encountered at r=1.50000201e+00 (|T^5| = 2.09649196e+00) ==> Suspected discontinuity encountered at r=1.51000201e+00 (|T^5| = 1.83931169e+00) ==> Suspected discontinuity encountered at r=1.52000201e+00 (|T^5| = 1.61101803e+00) ==> Suspected discontinuity encountered at r=1.53000201e+00 (|T^5| = 1.41319884e+00) ==> Suspected discontinuity encountered at r=1.54000201e+00 (|T^5| = 1.24121431e+00) ==> Suspected discontinuity encountered at r=1.55000201e+00 (|T^5| = 1.09178118e+00) ----------------------------------------------------------------------------------------------------- DIMER B--Ta ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.55000367e+00 -3.44312557e+00 32 64 none Cutoff separation: 9.08715500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.22123886e-03 ** NO ** 2nd-Deriv -1.71033048e-03 ** NO ** 3rd-Deriv 1.50392938e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.27500,9.08716] at 782 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BTa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BTa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BTa.dat") ==> Suspected discontinuity encountered at r=1.29500183e+00 (|T^5| = 4.78228018e+00) ==> Suspected discontinuity encountered at r=1.30500183e+00 (|T^5| = 4.13377620e+00) ==> Suspected discontinuity encountered at r=1.31500183e+00 (|T^5| = 3.57727489e+00) ==> Suspected discontinuity encountered at r=1.32500183e+00 (|T^5| = 3.09902650e+00) ==> Suspected discontinuity encountered at r=1.33500183e+00 (|T^5| = 2.68762263e+00) ==> Suspected discontinuity encountered at r=1.34500183e+00 (|T^5| = 2.33326682e+00) ==> Suspected discontinuity encountered at r=1.35500183e+00 (|T^5| = 2.02779453e+00) ==> Suspected discontinuity encountered at r=1.36500183e+00 (|T^5| = 1.76408442e+00) ==> Suspected discontinuity encountered at r=1.37500183e+00 (|T^5| = 1.53622417e+00) ==> Suspected discontinuity encountered at r=1.38500183e+00 (|T^5| = 1.33916258e+00) ==> Suspected discontinuity encountered at r=1.39500183e+00 (|T^5| = 1.16849393e+00) ==> Suspected discontinuity encountered at r=1.40500183e+00 (|T^5| = 1.02057614e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BTa.dat") ==> Suspected discontinuity encountered at r=1.29500183e+00 (|T^5| = 6.99255006e+01) ==> Suspected discontinuity encountered at r=1.30500183e+00 (|T^5| = 5.99948332e+01) ==> Suspected discontinuity encountered at r=1.31500183e+00 (|T^5| = 5.15551074e+01) ==> Suspected discontinuity encountered at r=1.32500183e+00 (|T^5| = 4.42998462e+01) ==> Suspected discontinuity encountered at r=1.33500183e+00 (|T^5| = 3.81406064e+01) ==> Suspected discontinuity encountered at r=1.34500183e+00 (|T^5| = 3.28584382e+01) ==> Suspected discontinuity encountered at r=1.35500183e+00 (|T^5| = 2.83583064e+01) ==> Suspected discontinuity encountered at r=1.36500183e+00 (|T^5| = 2.44957434e+01) ==> Suspected discontinuity encountered at r=1.37500183e+00 (|T^5| = 2.11453725e+01) ==> Suspected discontinuity encountered at r=1.38500183e+00 (|T^5| = 1.83422490e+01) ==> Suspected discontinuity encountered at r=1.39500183e+00 (|T^5| = 1.58662111e+01) ==> Suspected discontinuity encountered at r=1.40500183e+00 (|T^5| = 1.37594033e+01) ==> Suspected discontinuity encountered at r=1.41500183e+00 (|T^5| = 1.19519834e+01) ==> Suspected discontinuity encountered at r=1.42500183e+00 (|T^5| = 1.03856877e+01) ==> Suspected discontinuity encountered at r=1.43500183e+00 (|T^5| = 9.03216159e+00) ==> Suspected discontinuity encountered at r=1.44500183e+00 (|T^5| = 7.85938213e+00) ==> Suspected discontinuity encountered at r=1.45500183e+00 (|T^5| = 6.85252780e+00) ==> Suspected discontinuity encountered at r=1.46500183e+00 (|T^5| = 5.98588655e+00) ==> Suspected discontinuity encountered at r=1.47500183e+00 (|T^5| = 5.20604277e+00) ==> Suspected discontinuity encountered at r=1.48500183e+00 (|T^5| = 4.57030710e+00) ==> Suspected discontinuity encountered at r=1.49500183e+00 (|T^5| = 3.98945344e+00) ==> Suspected discontinuity encountered at r=1.50500183e+00 (|T^5| = 3.48801196e+00) ==> Suspected discontinuity encountered at r=1.51500183e+00 (|T^5| = 3.06003949e+00) ==> Suspected discontinuity encountered at r=1.52500183e+00 (|T^5| = 2.69032366e+00) ==> Suspected discontinuity encountered at r=1.53500183e+00 (|T^5| = 2.35002758e+00) ==> Suspected discontinuity encountered at r=1.54500183e+00 (|T^5| = 2.07198610e+00) ==> Suspected discontinuity encountered at r=1.55500183e+00 (|T^5| = 1.81652783e+00) ==> Suspected discontinuity encountered at r=1.56500183e+00 (|T^5| = 1.60570226e+00) ==> Suspected discontinuity encountered at r=1.57500183e+00 (|T^5| = 1.40611712e+00) ==> Suspected discontinuity encountered at r=1.58500183e+00 (|T^5| = 1.24370710e+00) ==> Suspected discontinuity encountered at r=1.59500183e+00 (|T^5| = 1.09729529e+00) ==> Suspected discontinuity encountered at r=9.05500183e+00 (|T^5| = 4.65391788e+01) ----------------------------------------------------------------------------------------------------- DIMER B--Tb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.79000289e+00 -2.03610048e+00 34 68 none Cutoff separation: 9.94240500e+00 -2.64617928e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -2.64617928e-12 yes 1st-Deriv 1.20055024e-03 ** NO ** 2nd-Deriv -8.44899462e-04 ** NO ** 3rd-Deriv 6.79372276e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.39500,9.94240] at 855 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BTb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BTb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BTb.dat") ==> Suspected discontinuity encountered at r=1.41500145e+00 (|T^5| = 1.55367828e+00) ==> Suspected discontinuity encountered at r=1.42500145e+00 (|T^5| = 1.35961363e+00) ==> Suspected discontinuity encountered at r=1.43500145e+00 (|T^5| = 1.19091267e+00) ==> Suspected discontinuity encountered at r=1.44500145e+00 (|T^5| = 1.04405914e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BTb.dat") ==> Suspected discontinuity encountered at r=1.41500145e+00 (|T^5| = 2.08460610e+01) ==> Suspected discontinuity encountered at r=1.42500145e+00 (|T^5| = 1.80254885e+01) ==> Suspected discontinuity encountered at r=1.43500145e+00 (|T^5| = 1.57512892e+01) ==> Suspected discontinuity encountered at r=1.44500145e+00 (|T^5| = 1.36938562e+01) ==> Suspected discontinuity encountered at r=1.45500145e+00 (|T^5| = 1.19208856e+01) ==> Suspected discontinuity encountered at r=1.46500145e+00 (|T^5| = 1.04066478e+01) ==> Suspected discontinuity encountered at r=1.47500145e+00 (|T^5| = 9.09874259e+00) ==> Suspected discontinuity encountered at r=1.48500145e+00 (|T^5| = 7.93634834e+00) ==> Suspected discontinuity encountered at r=1.49500145e+00 (|T^5| = 6.94014753e+00) ==> Suspected discontinuity encountered at r=1.50500145e+00 (|T^5| = 6.09184231e+00) ==> Suspected discontinuity encountered at r=1.51500145e+00 (|T^5| = 5.32507834e+00) ==> Suspected discontinuity encountered at r=1.52500145e+00 (|T^5| = 4.67244993e+00) ==> Suspected discontinuity encountered at r=1.53500145e+00 (|T^5| = 4.10447717e+00) ==> Suspected discontinuity encountered at r=1.54500145e+00 (|T^5| = 3.60090430e+00) ==> Suspected discontinuity encountered at r=1.55500145e+00 (|T^5| = 3.17487125e+00) ==> Suspected discontinuity encountered at r=1.56500145e+00 (|T^5| = 2.78096759e+00) ==> Suspected discontinuity encountered at r=1.57500145e+00 (|T^5| = 2.46190915e+00) ==> Suspected discontinuity encountered at r=1.58500145e+00 (|T^5| = 2.15940344e+00) ==> Suspected discontinuity encountered at r=1.59500145e+00 (|T^5| = 1.91321611e+00) ==> Suspected discontinuity encountered at r=1.60500145e+00 (|T^5| = 1.68213360e+00) ==> Suspected discontinuity encountered at r=1.61500145e+00 (|T^5| = 1.49064730e+00) ==> Suspected discontinuity encountered at r=1.62500145e+00 (|T^5| = 1.31608960e+00) ==> Suspected discontinuity encountered at r=1.63500145e+00 (|T^5| = 1.16518196e+00) ==> Suspected discontinuity encountered at r=1.64500145e+00 (|T^5| = 1.02792023e+00) ----------------------------------------------------------------------------------------------------- DIMER B--Tc ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.31999997e+00 -3.16444265e+00 32 64 none Cutoff separation: 8.26755500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.24377151e-03 ** NO ** 2nd-Deriv -1.89916594e-03 ** NO ** 3rd-Deriv 1.83551373e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.16000,8.26756] at 711 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BTc.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BTc.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BTc.dat") ==> Suspected discontinuity encountered at r=1.17999998e+00 (|T^5| = 8.22314329e+00) ==> Suspected discontinuity encountered at r=1.18999998e+00 (|T^5| = 7.00868835e+00) ==> Suspected discontinuity encountered at r=1.19999998e+00 (|T^5| = 5.98154656e+00) ==> Suspected discontinuity encountered at r=1.20999998e+00 (|T^5| = 5.11156425e+00) ==> Suspected discontinuity encountered at r=1.21999998e+00 (|T^5| = 4.37381974e+00) ==> Suspected discontinuity encountered at r=1.22999998e+00 (|T^5| = 3.74725308e+00) ==> Suspected discontinuity encountered at r=1.23999998e+00 (|T^5| = 3.21442622e+00) ==> Suspected discontinuity encountered at r=1.24999998e+00 (|T^5| = 2.76079663e+00) ==> Suspected discontinuity encountered at r=1.25999998e+00 (|T^5| = 2.37401249e+00) ==> Suspected discontinuity encountered at r=1.26999998e+00 (|T^5| = 2.04382635e+00) ==> Suspected discontinuity encountered at r=1.27999998e+00 (|T^5| = 1.76166744e+00) ==> Suspected discontinuity encountered at r=1.28999998e+00 (|T^5| = 1.52015946e+00) ==> Suspected discontinuity encountered at r=1.29999998e+00 (|T^5| = 1.31327988e+00) ==> Suspected discontinuity encountered at r=1.30999998e+00 (|T^5| = 1.13580199e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BTc.dat") ==> Suspected discontinuity encountered at r=1.17999998e+00 (|T^5| = 1.31903340e+02) ==> Suspected discontinuity encountered at r=1.18999998e+00 (|T^5| = 1.11618696e+02) ==> Suspected discontinuity encountered at r=1.19999998e+00 (|T^5| = 9.43294332e+01) ==> Suspected discontinuity encountered at r=1.20999998e+00 (|T^5| = 8.00596256e+01) ==> Suspected discontinuity encountered at r=1.21999998e+00 (|T^5| = 6.78662959e+01) ==> Suspected discontinuity encountered at r=1.22999998e+00 (|T^5| = 5.77181775e+01) ==> Suspected discontinuity encountered at r=1.23999998e+00 (|T^5| = 4.91148557e+01) ==> Suspected discontinuity encountered at r=1.24999998e+00 (|T^5| = 4.18061002e+01) ==> Suspected discontinuity encountered at r=1.25999998e+00 (|T^5| = 3.57161153e+01) ==> Suspected discontinuity encountered at r=1.26999998e+00 (|T^5| = 3.04786613e+01) ==> Suspected discontinuity encountered at r=1.27999998e+00 (|T^5| = 2.60704005e+01) ==> Suspected discontinuity encountered at r=1.28999998e+00 (|T^5| = 2.23338755e+01) ==> Suspected discontinuity encountered at r=1.29999998e+00 (|T^5| = 1.91293116e+01) ==> Suspected discontinuity encountered at r=1.30999998e+00 (|T^5| = 1.64371803e+01) ==> Suspected discontinuity encountered at r=1.31999998e+00 (|T^5| = 1.41102408e+01) ==> Suspected discontinuity encountered at r=1.32999998e+00 (|T^5| = 1.21480488e+01) ==> Suspected discontinuity encountered at r=1.33999998e+00 (|T^5| = 1.04542312e+01) ==> Suspected discontinuity encountered at r=1.34999998e+00 (|T^5| = 9.02339546e+00) ==> Suspected discontinuity encountered at r=1.35999998e+00 (|T^5| = 7.77436102e+00) ==> Suspected discontinuity encountered at r=1.36999998e+00 (|T^5| = 6.73464756e+00) ==> Suspected discontinuity encountered at r=1.37999998e+00 (|T^5| = 5.81151909e+00) ==> Suspected discontinuity encountered at r=1.38999998e+00 (|T^5| = 5.03784514e+00) ==> Suspected discontinuity encountered at r=1.39999998e+00 (|T^5| = 4.36427052e+00) ==> Suspected discontinuity encountered at r=1.40999998e+00 (|T^5| = 3.79120867e+00) ==> Suspected discontinuity encountered at r=1.41999998e+00 (|T^5| = 3.28750568e+00) ==> Suspected discontinuity encountered at r=1.42999998e+00 (|T^5| = 2.86037166e+00) ==> Suspected discontinuity encountered at r=1.43999998e+00 (|T^5| = 2.48723496e+00) ==> Suspected discontinuity encountered at r=1.44999998e+00 (|T^5| = 2.17128225e+00) ==> Suspected discontinuity encountered at r=1.45999998e+00 (|T^5| = 1.88664246e+00) ==> Suspected discontinuity encountered at r=1.46999998e+00 (|T^5| = 1.65144981e+00) ==> Suspected discontinuity encountered at r=1.47999998e+00 (|T^5| = 1.43896238e+00) ==> Suspected discontinuity encountered at r=1.48999998e+00 (|T^5| = 1.26126453e+00) ==> Suspected discontinuity encountered at r=1.49999998e+00 (|T^5| = 1.10070344e+00) ----------------------------------------------------------------------------------------------------- DIMER B--Te ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.23000096e+00 -2.79136195e+00 31 62 none Cutoff separation: 7.94681500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.05914979e-03 ** NO ** 2nd-Deriv -1.81319282e-03 ** NO ** 3rd-Deriv 1.82328821e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.11500,7.94682] at 684 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BTe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BTe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BTe.dat") ==> Suspected discontinuity encountered at r=1.13500048e+00 (|T^5| = 9.41917187e+00) ==> Suspected discontinuity encountered at r=1.14500048e+00 (|T^5| = 7.97771069e+00) ==> Suspected discontinuity encountered at r=1.15500048e+00 (|T^5| = 6.76656358e+00) ==> Suspected discontinuity encountered at r=1.16500048e+00 (|T^5| = 5.74742171e+00) ==> Suspected discontinuity encountered at r=1.17500048e+00 (|T^5| = 4.88856343e+00) ==> Suspected discontinuity encountered at r=1.18500048e+00 (|T^5| = 4.16369221e+00) ==> Suspected discontinuity encountered at r=1.19500048e+00 (|T^5| = 3.55110130e+00) ==> Suspected discontinuity encountered at r=1.20500048e+00 (|T^5| = 3.03261489e+00) ==> Suspected discontinuity encountered at r=1.21500048e+00 (|T^5| = 2.59321132e+00) ==> Suspected discontinuity encountered at r=1.22500048e+00 (|T^5| = 2.22027893e+00) ==> Suspected discontinuity encountered at r=1.23500048e+00 (|T^5| = 1.90339415e+00) ==> Suspected discontinuity encountered at r=1.24500048e+00 (|T^5| = 1.63374004e+00) ==> Suspected discontinuity encountered at r=1.25500048e+00 (|T^5| = 1.40399129e+00) ==> Suspected discontinuity encountered at r=1.26500048e+00 (|T^5| = 1.20798935e+00) ==> Suspected discontinuity encountered at r=1.27500048e+00 (|T^5| = 1.04059685e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BTe.dat") ==> Suspected discontinuity encountered at r=1.13500048e+00 (|T^5| = 1.57101850e+02) ==> Suspected discontinuity encountered at r=1.14500048e+00 (|T^5| = 1.31974330e+02) ==> Suspected discontinuity encountered at r=1.15500048e+00 (|T^5| = 1.10920217e+02) ==> Suspected discontinuity encountered at r=1.16500048e+00 (|T^5| = 9.34218166e+01) ==> Suspected discontinuity encountered at r=1.17500048e+00 (|T^5| = 7.87940870e+01) ==> Suspected discontinuity encountered at r=1.18500048e+00 (|T^5| = 6.65464535e+01) ==> Suspected discontinuity encountered at r=1.19500048e+00 (|T^5| = 5.62758358e+01) ==> Suspected discontinuity encountered at r=1.20500048e+00 (|T^5| = 4.76759835e+01) ==> Suspected discontinuity encountered at r=1.21500048e+00 (|T^5| = 4.04172159e+01) ==> Suspected discontinuity encountered at r=1.22500048e+00 (|T^5| = 3.43384349e+01) ==> Suspected discontinuity encountered at r=1.23500048e+00 (|T^5| = 2.91931895e+01) ==> Suspected discontinuity encountered at r=1.24500048e+00 (|T^5| = 2.48586984e+01) ==> Suspected discontinuity encountered at r=1.25500048e+00 (|T^5| = 2.11937227e+01) ==> Suspected discontinuity encountered at r=1.26500048e+00 (|T^5| = 1.80934920e+01) ==> Suspected discontinuity encountered at r=1.27500048e+00 (|T^5| = 1.54583834e+01) ==> Suspected discontinuity encountered at r=1.28500048e+00 (|T^5| = 1.32403498e+01) ==> Suspected discontinuity encountered at r=1.29500048e+00 (|T^5| = 1.13286013e+01) ==> Suspected discontinuity encountered at r=1.30500048e+00 (|T^5| = 9.73287076e+00) ==> Suspected discontinuity encountered at r=1.31500048e+00 (|T^5| = 8.34476932e+00) ==> Suspected discontinuity encountered at r=1.32500048e+00 (|T^5| = 7.18521307e+00) ==> Suspected discontinuity encountered at r=1.33500048e+00 (|T^5| = 6.17964707e+00) ==> Suspected discontinuity encountered at r=1.34500048e+00 (|T^5| = 5.32350726e+00) ==> Suspected discontinuity encountered at r=1.35500048e+00 (|T^5| = 4.59718837e+00) ==> Suspected discontinuity encountered at r=1.36500048e+00 (|T^5| = 3.96552525e+00) ==> Suspected discontinuity encountered at r=1.37500048e+00 (|T^5| = 3.43229727e+00) ==> Suspected discontinuity encountered at r=1.38500048e+00 (|T^5| = 2.96458633e+00) ==> Suspected discontinuity encountered at r=1.39500048e+00 (|T^5| = 2.57498363e+00) ==> Suspected discontinuity encountered at r=1.40500048e+00 (|T^5| = 2.22885657e+00) ==> Suspected discontinuity encountered at r=1.41500048e+00 (|T^5| = 1.93438841e+00) ==> Suspected discontinuity encountered at r=1.42500048e+00 (|T^5| = 1.68359915e+00) ==> Suspected discontinuity encountered at r=1.43500048e+00 (|T^5| = 1.46204287e+00) ==> Suspected discontinuity encountered at r=1.44500048e+00 (|T^5| = 1.27395201e+00) ==> Suspected discontinuity encountered at r=1.45500048e+00 (|T^5| = 1.10917670e+00) ==> Suspected discontinuity encountered at r=7.91500048e+00 (|T^5| = 4.26462170e+01) ----------------------------------------------------------------------------------------------------- DIMER B--Th ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.90999969e+00 -2.61716633e+00 34 68 none Cutoff separation: 1.03700550e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.47949875e-03 ** NO ** 2nd-Deriv -9.98297422e-04 ** NO ** 3rd-Deriv 7.69100531e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.45500,10.37006] at 892 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BTh.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BTh.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BTh.dat") ==> Suspected discontinuity encountered at r=1.47499985e+00 (|T^5| = 1.50744503e+00) ==> Suspected discontinuity encountered at r=1.48499985e+00 (|T^5| = 1.32625792e+00) ==> Suspected discontinuity encountered at r=1.49499985e+00 (|T^5| = 1.16788487e+00) ==> Suspected discontinuity encountered at r=1.50499985e+00 (|T^5| = 1.02930426e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BTh.dat") ==> Suspected discontinuity encountered at r=1.47499985e+00 (|T^5| = 1.93663604e+01) ==> Suspected discontinuity encountered at r=1.48499985e+00 (|T^5| = 1.69239298e+01) ==> Suspected discontinuity encountered at r=1.49499985e+00 (|T^5| = 1.48177211e+01) ==> Suspected discontinuity encountered at r=1.50499985e+00 (|T^5| = 1.29428921e+01) ==> Suspected discontinuity encountered at r=1.51499985e+00 (|T^5| = 1.13669583e+01) ==> Suspected discontinuity encountered at r=1.52499985e+00 (|T^5| = 9.95358425e+00) ==> Suspected discontinuity encountered at r=1.53499985e+00 (|T^5| = 8.74633699e+00) ==> Suspected discontinuity encountered at r=1.54499985e+00 (|T^5| = 7.68376335e+00) ==> Suspected discontinuity encountered at r=1.55499985e+00 (|T^5| = 6.74025187e+00) ==> Suspected discontinuity encountered at r=1.56499985e+00 (|T^5| = 5.95725321e+00) ==> Suspected discontinuity encountered at r=1.57499985e+00 (|T^5| = 5.22417757e+00) ==> Suspected discontinuity encountered at r=1.58499985e+00 (|T^5| = 4.61576610e+00) ==> Suspected discontinuity encountered at r=1.59499985e+00 (|T^5| = 4.06843772e+00) ==> Suspected discontinuity encountered at r=1.60499985e+00 (|T^5| = 3.59087528e+00) ==> Suspected discontinuity encountered at r=1.61499985e+00 (|T^5| = 3.17363497e+00) ==> Suspected discontinuity encountered at r=1.62499985e+00 (|T^5| = 2.80227924e+00) ==> Suspected discontinuity encountered at r=1.63499985e+00 (|T^5| = 2.49152088e+00) ==> Suspected discontinuity encountered at r=1.64499985e+00 (|T^5| = 2.18407584e+00) ==> Suspected discontinuity encountered at r=1.65499985e+00 (|T^5| = 1.95994956e+00) ==> Suspected discontinuity encountered at r=1.66499985e+00 (|T^5| = 1.72058779e+00) ==> Suspected discontinuity encountered at r=1.67499985e+00 (|T^5| = 1.53180478e+00) ==> Suspected discontinuity encountered at r=1.68499985e+00 (|T^5| = 1.36547486e+00) ==> Suspected discontinuity encountered at r=1.69499985e+00 (|T^5| = 1.19843979e+00) ==> Suspected discontinuity encountered at r=1.70499985e+00 (|T^5| = 1.09353873e+00) ----------------------------------------------------------------------------------------------------- DIMER B--Ti ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.45000353e+00 -1.86950844e+00 32 64 none Cutoff separation: 8.73080500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.25528065e-03 ** NO ** 2nd-Deriv -1.00610023e-03 ** NO ** 3rd-Deriv 9.20797663e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.22500,8.73081] at 751 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BTi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BTi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BTi.dat") ==> Suspected discontinuity encountered at r=1.24500176e+00 (|T^5| = 3.38622673e+00) ==> Suspected discontinuity encountered at r=1.25500176e+00 (|T^5| = 2.91009777e+00) ==> Suspected discontinuity encountered at r=1.26500176e+00 (|T^5| = 2.50397534e+00) ==> Suspected discontinuity encountered at r=1.27500176e+00 (|T^5| = 2.15700205e+00) ==> Suspected discontinuity encountered at r=1.28500176e+00 (|T^5| = 1.86031790e+00) ==> Suspected discontinuity encountered at r=1.29500176e+00 (|T^5| = 1.60625132e+00) ==> Suspected discontinuity encountered at r=1.30500176e+00 (|T^5| = 1.38843992e+00) ==> Suspected discontinuity encountered at r=1.31500176e+00 (|T^5| = 1.20150662e+00) ==> Suspected discontinuity encountered at r=1.32500176e+00 (|T^5| = 1.04085727e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BTi.dat") ==> Suspected discontinuity encountered at r=1.24500176e+00 (|T^5| = 5.14832020e+01) ==> Suspected discontinuity encountered at r=1.25500176e+00 (|T^5| = 4.39462633e+01) ==> Suspected discontinuity encountered at r=1.26500176e+00 (|T^5| = 3.74910612e+01) ==> Suspected discontinuity encountered at r=1.27500176e+00 (|T^5| = 3.20302442e+01) ==> Suspected discontinuity encountered at r=1.28500176e+00 (|T^5| = 2.74343095e+01) ==> Suspected discontinuity encountered at r=1.29500176e+00 (|T^5| = 2.34958765e+01) ==> Suspected discontinuity encountered at r=1.30500176e+00 (|T^5| = 2.01507538e+01) ==> Suspected discontinuity encountered at r=1.31500176e+00 (|T^5| = 1.73130029e+01) ==> Suspected discontinuity encountered at r=1.32500176e+00 (|T^5| = 1.48871309e+01) ==> Suspected discontinuity encountered at r=1.33500176e+00 (|T^5| = 1.27985654e+01) ==> Suspected discontinuity encountered at r=1.34500176e+00 (|T^5| = 1.10538326e+01) ==> Suspected discontinuity encountered at r=1.35500176e+00 (|T^5| = 9.50859993e+00) ==> Suspected discontinuity encountered at r=1.36500176e+00 (|T^5| = 8.23931317e+00) ==> Suspected discontinuity encountered at r=1.37500176e+00 (|T^5| = 7.09894759e+00) ==> Suspected discontinuity encountered at r=1.38500176e+00 (|T^5| = 6.15999497e+00) ==> Suspected discontinuity encountered at r=1.39500176e+00 (|T^5| = 5.32585665e+00) ==> Suspected discontinuity encountered at r=1.40500176e+00 (|T^5| = 4.62759345e+00) ==> Suspected discontinuity encountered at r=1.41500176e+00 (|T^5| = 4.01319024e+00) ==> Suspected discontinuity encountered at r=1.42500176e+00 (|T^5| = 3.48422044e+00) ==> Suspected discontinuity encountered at r=1.43500176e+00 (|T^5| = 3.03445694e+00) ==> Suspected discontinuity encountered at r=1.44500176e+00 (|T^5| = 2.64400654e+00) ==> Suspected discontinuity encountered at r=1.45500176e+00 (|T^5| = 2.29570067e+00) ==> Suspected discontinuity encountered at r=1.46500176e+00 (|T^5| = 2.01380290e+00) ==> Suspected discontinuity encountered at r=1.47500176e+00 (|T^5| = 1.74806523e+00) ==> Suspected discontinuity encountered at r=1.48500176e+00 (|T^5| = 1.53466649e+00) ==> Suspected discontinuity encountered at r=1.49500176e+00 (|T^5| = 1.33730411e+00) ==> Suspected discontinuity encountered at r=1.50500176e+00 (|T^5| = 1.17530927e+00) ==> Suspected discontinuity encountered at r=1.51500176e+00 (|T^5| = 1.02566162e+00) ----------------------------------------------------------------------------------------------------- DIMER B--Tl ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.30000331e+00 -1.30724620e+00 32 64 none Cutoff separation: 8.19625500e+00 -1.94106211e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.94106211e-12 yes 1st-Deriv 9.35003597e-04 ** NO ** 2nd-Deriv -7.98204121e-04 ** NO ** 3rd-Deriv 7.78561203e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.15000,8.19625] at 705 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BTl.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BTl.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BTl.dat") ==> Suspected discontinuity encountered at r=1.17000165e+00 (|T^5| = 3.59703836e+00) ==> Suspected discontinuity encountered at r=1.18000165e+00 (|T^5| = 3.06163262e+00) ==> Suspected discontinuity encountered at r=1.19000165e+00 (|T^5| = 2.60944792e+00) ==> Suspected discontinuity encountered at r=1.20000165e+00 (|T^5| = 2.22701722e+00) ==> Suspected discontinuity encountered at r=1.21000165e+00 (|T^5| = 1.90313464e+00) ==> Suspected discontinuity encountered at r=1.22000165e+00 (|T^5| = 1.62841654e+00) ==> Suspected discontinuity encountered at r=1.23000165e+00 (|T^5| = 1.39516245e+00) ==> Suspected discontinuity encountered at r=1.24000165e+00 (|T^5| = 1.19676800e+00) ==> Suspected discontinuity encountered at r=1.25000165e+00 (|T^5| = 1.02787718e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BTl.dat") ==> Suspected discontinuity encountered at r=1.17000165e+00 (|T^5| = 5.82160153e+01) ==> Suspected discontinuity encountered at r=1.18000165e+00 (|T^5| = 4.91378651e+01) ==> Suspected discontinuity encountered at r=1.19000165e+00 (|T^5| = 4.15259517e+01) ==> Suspected discontinuity encountered at r=1.20000165e+00 (|T^5| = 3.51487473e+01) ==> Suspected discontinuity encountered at r=1.21000165e+00 (|T^5| = 2.97863539e+01) ==> Suspected discontinuity encountered at r=1.22000165e+00 (|T^5| = 2.52794591e+01) ==> Suspected discontinuity encountered at r=1.23000165e+00 (|T^5| = 2.14930203e+01) ==> Suspected discontinuity encountered at r=1.24000165e+00 (|T^5| = 1.82679612e+01) ==> Suspected discontinuity encountered at r=1.25000165e+00 (|T^5| = 1.55906387e+01) ==> Suspected discontinuity encountered at r=1.26000165e+00 (|T^5| = 1.32761487e+01) ==> Suspected discontinuity encountered at r=1.27000165e+00 (|T^5| = 1.13608058e+01) ==> Suspected discontinuity encountered at r=1.28000165e+00 (|T^5| = 9.70170472e+00) ==> Suspected discontinuity encountered at r=1.29000165e+00 (|T^5| = 8.31378947e+00) ==> Suspected discontinuity encountered at r=1.30000165e+00 (|T^5| = 7.12501585e+00) ==> Suspected discontinuity encountered at r=1.31000165e+00 (|T^5| = 6.11845123e+00) ==> Suspected discontinuity encountered at r=1.32000165e+00 (|T^5| = 5.25497990e+00) ==> Suspected discontinuity encountered at r=1.33000165e+00 (|T^5| = 4.51866149e+00) ==> Suspected discontinuity encountered at r=1.34000165e+00 (|T^5| = 3.89827811e+00) ==> Suspected discontinuity encountered at r=1.35000165e+00 (|T^5| = 3.35396872e+00) ==> Suspected discontinuity encountered at r=1.36000165e+00 (|T^5| = 2.89839680e+00) ==> Suspected discontinuity encountered at r=1.37000165e+00 (|T^5| = 2.50504305e+00) ==> Suspected discontinuity encountered at r=1.38000165e+00 (|T^5| = 2.16397299e+00) ==> Suspected discontinuity encountered at r=1.39000165e+00 (|T^5| = 1.87647091e+00) ==> Suspected discontinuity encountered at r=1.40000165e+00 (|T^5| = 1.62524219e+00) ==> Suspected discontinuity encountered at r=1.41000165e+00 (|T^5| = 1.40918556e+00) ==> Suspected discontinuity encountered at r=1.42000165e+00 (|T^5| = 1.22622832e+00) ==> Suspected discontinuity encountered at r=1.43000165e+00 (|T^5| = 1.06329326e+00) ----------------------------------------------------------------------------------------------------- DIMER B--Tm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.75000396e+00 -1.24224270e+00 32 64 none Cutoff separation: 9.79990499e+00 -4.24005622e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -4.24005622e-12 yes 1st-Deriv 7.43098978e-04 ** NO ** 2nd-Deriv -5.30567871e-04 ** NO ** 3rd-Deriv 4.32825974e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.37500,9.79990] at 843 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BTm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BTm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BTm.dat") ==> Suspected discontinuity encountered at r=1.39500198e+00 (|T^5| = 1.04378129e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BTm.dat") ==> Suspected discontinuity encountered at r=1.39500198e+00 (|T^5| = 1.41609294e+01) ==> Suspected discontinuity encountered at r=1.40500198e+00 (|T^5| = 1.23167911e+01) ==> Suspected discontinuity encountered at r=1.41500198e+00 (|T^5| = 1.06535498e+01) ==> Suspected discontinuity encountered at r=1.42500198e+00 (|T^5| = 9.28219538e+00) ==> Suspected discontinuity encountered at r=1.43500198e+00 (|T^5| = 8.06679723e+00) ==> Suspected discontinuity encountered at r=1.44500198e+00 (|T^5| = 7.01533276e+00) ==> Suspected discontinuity encountered at r=1.45500198e+00 (|T^5| = 6.13518264e+00) ==> Suspected discontinuity encountered at r=1.46500198e+00 (|T^5| = 5.32538712e+00) ==> Suspected discontinuity encountered at r=1.47500198e+00 (|T^5| = 4.67295184e+00) ==> Suspected discontinuity encountered at r=1.48500198e+00 (|T^5| = 4.06528746e+00) ==> Suspected discontinuity encountered at r=1.49500198e+00 (|T^5| = 3.56983540e+00) ==> Suspected discontinuity encountered at r=1.50500198e+00 (|T^5| = 3.11601670e+00) ==> Suspected discontinuity encountered at r=1.51500198e+00 (|T^5| = 2.73768508e+00) ==> Suspected discontinuity encountered at r=1.52500198e+00 (|T^5| = 2.39221143e+00) ==> Suspected discontinuity encountered at r=1.53500198e+00 (|T^5| = 2.11191192e+00) ==> Suspected discontinuity encountered at r=1.54500198e+00 (|T^5| = 1.83981360e+00) ==> Suspected discontinuity encountered at r=1.55500198e+00 (|T^5| = 1.63496473e+00) ==> Suspected discontinuity encountered at r=1.56500198e+00 (|T^5| = 1.42196671e+00) ==> Suspected discontinuity encountered at r=1.57500198e+00 (|T^5| = 1.26657250e+00) ==> Suspected discontinuity encountered at r=1.58500198e+00 (|T^5| = 1.10455626e+00) ----------------------------------------------------------------------------------------------------- DIMER B--Ts ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.50000360e+00 -1.92155217e+00 32 64 none Cutoff separation: 8.90900501e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.26440025e-03 ** NO ** 2nd-Deriv -9.93082408e-04 ** NO ** 3rd-Deriv 8.90451221e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.25000,8.90901] at 766 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BTs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BTs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BTs.dat") ==> Suspected discontinuity encountered at r=1.27000180e+00 (|T^5| = 3.04396023e+00) ==> Suspected discontinuity encountered at r=1.28000180e+00 (|T^5| = 2.62373063e+00) ==> Suspected discontinuity encountered at r=1.29000180e+00 (|T^5| = 2.26414143e+00) ==> Suspected discontinuity encountered at r=1.30000180e+00 (|T^5| = 1.95604662e+00) ==> Suspected discontinuity encountered at r=1.31000180e+00 (|T^5| = 1.69174624e+00) ==> Suspected discontinuity encountered at r=1.32000180e+00 (|T^5| = 1.46478897e+00) ==> Suspected discontinuity encountered at r=1.33000180e+00 (|T^5| = 1.26963505e+00) ==> Suspected discontinuity encountered at r=1.34000180e+00 (|T^5| = 1.10166457e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BTs.dat") ==> Suspected discontinuity encountered at r=1.27000180e+00 (|T^5| = 4.54225639e+01) ==> Suspected discontinuity encountered at r=1.28000180e+00 (|T^5| = 3.88244483e+01) ==> Suspected discontinuity encountered at r=1.29000180e+00 (|T^5| = 3.32317877e+01) ==> Suspected discontinuity encountered at r=1.30000180e+00 (|T^5| = 2.85096391e+01) ==> Suspected discontinuity encountered at r=1.31000180e+00 (|T^5| = 2.44694057e+01) ==> Suspected discontinuity encountered at r=1.32000180e+00 (|T^5| = 2.10213768e+01) ==> Suspected discontinuity encountered at r=1.33000180e+00 (|T^5| = 1.80772388e+01) ==> Suspected discontinuity encountered at r=1.34000180e+00 (|T^5| = 1.55818969e+01) ==> Suspected discontinuity encountered at r=1.35000180e+00 (|T^5| = 1.34314064e+01) ==> Suspected discontinuity encountered at r=1.36000180e+00 (|T^5| = 1.15840485e+01) ==> Suspected discontinuity encountered at r=1.37000180e+00 (|T^5| = 1.00256817e+01) ==> Suspected discontinuity encountered at r=1.38000180e+00 (|T^5| = 8.65829862e+00) ==> Suspected discontinuity encountered at r=1.39000180e+00 (|T^5| = 7.50445655e+00) ==> Suspected discontinuity encountered at r=1.40000180e+00 (|T^5| = 6.50068772e+00) ==> Suspected discontinuity encountered at r=1.41000180e+00 (|T^5| = 5.64202389e+00) ==> Suspected discontinuity encountered at r=1.42000180e+00 (|T^5| = 4.90343067e+00) ==> Suspected discontinuity encountered at r=1.43000180e+00 (|T^5| = 4.25774809e+00) ==> Suspected discontinuity encountered at r=1.44000180e+00 (|T^5| = 3.70641365e+00) ==> Suspected discontinuity encountered at r=1.45000180e+00 (|T^5| = 3.23174300e+00) ==> Suspected discontinuity encountered at r=1.46000180e+00 (|T^5| = 2.81642996e+00) ==> Suspected discontinuity encountered at r=1.47000180e+00 (|T^5| = 2.45177952e+00) ==> Suspected discontinuity encountered at r=1.48000180e+00 (|T^5| = 2.15288898e+00) ==> Suspected discontinuity encountered at r=1.49000180e+00 (|T^5| = 1.87234950e+00) ==> Suspected discontinuity encountered at r=1.50000180e+00 (|T^5| = 1.64528865e+00) ==> Suspected discontinuity encountered at r=1.51000180e+00 (|T^5| = 1.43371541e+00) ==> Suspected discontinuity encountered at r=1.52000180e+00 (|T^5| = 1.26455154e+00) ==> Suspected discontinuity encountered at r=1.53000180e+00 (|T^5| = 1.10608658e+00) ----------------------------------------------------------------------------------------------------- DIMER B--U ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.80999956e+00 -1.47795192e+00 34 68 none Cutoff separation: 1.00137050e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 8.65221428e-04 ** NO ** 2nd-Deriv -6.04589356e-04 ** NO ** 3rd-Deriv 4.82324902e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.40500,10.01371] at 861 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BU.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BU.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BU.dat") ==> Suspected discontinuity encountered at r=1.42499978e+00 (|T^5| = 1.07526921e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BU.dat") ==> Suspected discontinuity encountered at r=1.42499978e+00 (|T^5| = 1.43103746e+01) ==> Suspected discontinuity encountered at r=1.43499978e+00 (|T^5| = 1.24186772e+01) ==> Suspected discontinuity encountered at r=1.44499978e+00 (|T^5| = 1.08427711e+01) ==> Suspected discontinuity encountered at r=1.45499978e+00 (|T^5| = 9.42281901e+00) ==> Suspected discontinuity encountered at r=1.46499978e+00 (|T^5| = 8.24575824e+00) ==> Suspected discontinuity encountered at r=1.47499978e+00 (|T^5| = 7.16975784e+00) ==> Suspected discontinuity encountered at r=1.48499978e+00 (|T^5| = 6.29644947e+00) ==> Suspected discontinuity encountered at r=1.49499978e+00 (|T^5| = 5.48870209e+00) ==> Suspected discontinuity encountered at r=1.50499978e+00 (|T^5| = 4.80517478e+00) ==> Suspected discontinuity encountered at r=1.51499978e+00 (|T^5| = 4.21924070e+00) ==> Suspected discontinuity encountered at r=1.52499978e+00 (|T^5| = 3.69760588e+00) ==> Suspected discontinuity encountered at r=1.53499978e+00 (|T^5| = 3.24064502e+00) ==> Suspected discontinuity encountered at r=1.54499978e+00 (|T^5| = 2.85239309e+00) ==> Suspected discontinuity encountered at r=1.55499978e+00 (|T^5| = 2.50726754e+00) ==> Suspected discontinuity encountered at r=1.56499978e+00 (|T^5| = 2.20223145e+00) ==> Suspected discontinuity encountered at r=1.57499978e+00 (|T^5| = 1.94620477e+00) ==> Suspected discontinuity encountered at r=1.58499978e+00 (|T^5| = 1.70583339e+00) ==> Suspected discontinuity encountered at r=1.59499978e+00 (|T^5| = 1.51506238e+00) ==> Suspected discontinuity encountered at r=1.60499978e+00 (|T^5| = 1.33254403e+00) ==> Suspected discontinuity encountered at r=1.61499978e+00 (|T^5| = 1.17454773e+00) ==> Suspected discontinuity encountered at r=1.62499978e+00 (|T^5| = 1.04241558e+00) ----------------------------------------------------------------------------------------------------- DIMER B--V ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.38000118e+00 -2.85495734e+00 33 66 none Cutoff separation: 8.48135500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.97332704e-03 ** NO ** 2nd-Deriv -1.62801779e-03 ** NO ** 3rd-Deriv 1.53366966e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.19000,8.48136] at 730 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BV.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BV.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BV.dat") ==> Suspected discontinuity encountered at r=1.21000059e+00 (|T^5| = 6.26593404e+00) ==> Suspected discontinuity encountered at r=1.22000059e+00 (|T^5| = 5.36162618e+00) ==> Suspected discontinuity encountered at r=1.23000059e+00 (|T^5| = 4.59356306e+00) ==> Suspected discontinuity encountered at r=1.24000059e+00 (|T^5| = 3.94046583e+00) ==> Suspected discontinuity encountered at r=1.25000059e+00 (|T^5| = 3.38437925e+00) ==> Suspected discontinuity encountered at r=1.26000059e+00 (|T^5| = 2.91025056e+00) ==> Suspected discontinuity encountered at r=1.27000059e+00 (|T^5| = 2.50554164e+00) ==> Suspected discontinuity encountered at r=1.28000059e+00 (|T^5| = 2.15962291e+00) ==> Suspected discontinuity encountered at r=1.29000059e+00 (|T^5| = 1.86359254e+00) ==> Suspected discontinuity encountered at r=1.30000059e+00 (|T^5| = 1.60999495e+00) ==> Suspected discontinuity encountered at r=1.31000059e+00 (|T^5| = 1.39242578e+00) ==> Suspected discontinuity encountered at r=1.32000059e+00 (|T^5| = 1.20560223e+00) ==> Suspected discontinuity encountered at r=1.33000059e+00 (|T^5| = 1.04496136e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BV.dat") ==> Suspected discontinuity encountered at r=1.21000059e+00 (|T^5| = 9.81149051e+01) ==> Suspected discontinuity encountered at r=1.22000059e+00 (|T^5| = 8.31670704e+01) ==> Suspected discontinuity encountered at r=1.23000059e+00 (|T^5| = 7.07926958e+01) ==> Suspected discontinuity encountered at r=1.24000059e+00 (|T^5| = 6.01571848e+01) ==> Suspected discontinuity encountered at r=1.25000059e+00 (|T^5| = 5.12929791e+01) ==> Suspected discontinuity encountered at r=1.26000059e+00 (|T^5| = 4.37494485e+01) ==> Suspected discontinuity encountered at r=1.27000059e+00 (|T^5| = 3.73649121e+01) ==> Suspected discontinuity encountered at r=1.28000059e+00 (|T^5| = 3.19771617e+01) ==> Suspected discontinuity encountered at r=1.29000059e+00 (|T^5| = 2.73513781e+01) ==> Suspected discontinuity encountered at r=1.30000059e+00 (|T^5| = 2.34698881e+01) ==> Suspected discontinuity encountered at r=1.31000059e+00 (|T^5| = 2.01428781e+01) ==> Suspected discontinuity encountered at r=1.32000059e+00 (|T^5| = 1.72932525e+01) ==> Suspected discontinuity encountered at r=1.33000059e+00 (|T^5| = 1.48929503e+01) ==> Suspected discontinuity encountered at r=1.34000059e+00 (|T^5| = 1.28230736e+01) ==> Suspected discontinuity encountered at r=1.35000059e+00 (|T^5| = 1.10509426e+01) ==> Suspected discontinuity encountered at r=1.36000059e+00 (|T^5| = 9.54356964e+00) ==> Suspected discontinuity encountered at r=1.37000059e+00 (|T^5| = 8.24069285e+00) ==> Suspected discontinuity encountered at r=1.38000059e+00 (|T^5| = 7.13783199e+00) ==> Suspected discontinuity encountered at r=1.39000059e+00 (|T^5| = 6.16666787e+00) ==> Suspected discontinuity encountered at r=1.40000059e+00 (|T^5| = 5.35938192e+00) ==> Suspected discontinuity encountered at r=1.41000059e+00 (|T^5| = 4.63687422e+00) ==> Suspected discontinuity encountered at r=1.42000059e+00 (|T^5| = 4.04211155e+00) ==> Suspected discontinuity encountered at r=1.43000059e+00 (|T^5| = 3.49644792e+00) ==> Suspected discontinuity encountered at r=1.44000059e+00 (|T^5| = 3.05703148e+00) ==> Suspected discontinuity encountered at r=1.45000059e+00 (|T^5| = 2.65713898e+00) ==> Suspected discontinuity encountered at r=1.46000059e+00 (|T^5| = 2.31717539e+00) ==> Suspected discontinuity encountered at r=1.47000059e+00 (|T^5| = 2.01938986e+00) ==> Suspected discontinuity encountered at r=1.48000059e+00 (|T^5| = 1.77024541e+00) ==> Suspected discontinuity encountered at r=1.49000059e+00 (|T^5| = 1.54210499e+00) ==> Suspected discontinuity encountered at r=1.50000059e+00 (|T^5| = 1.35149588e+00) ==> Suspected discontinuity encountered at r=1.51000059e+00 (|T^5| = 1.18381664e+00) ==> Suspected discontinuity encountered at r=1.52000059e+00 (|T^5| = 1.03707841e+00) ==> Suspected discontinuity encountered at r=8.45000059e+00 (|T^5| = 2.81788138e+01) ----------------------------------------------------------------------------------------------------- DIMER B--W ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.47000018e+00 -4.50839438e+00 32 64 none Cutoff separation: 8.80205500e+00 -6.06351861e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -6.06351861e-12 yes 1st-Deriv 3.00267709e-03 ** NO ** 2nd-Deriv -2.38693558e-03 ** NO ** 3rd-Deriv 2.16795791e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.23500,8.80205] at 757 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BW.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BW.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BW.dat") ==> Suspected discontinuity encountered at r=1.25500009e+00 (|T^5| = 7.73740066e+00) ==> Suspected discontinuity encountered at r=1.26500009e+00 (|T^5| = 6.65758428e+00) ==> Suspected discontinuity encountered at r=1.27500009e+00 (|T^5| = 5.73510018e+00) ==> Suspected discontinuity encountered at r=1.28500009e+00 (|T^5| = 4.94628633e+00) ==> Suspected discontinuity encountered at r=1.29500009e+00 (|T^5| = 4.27073731e+00) ==> Suspected discontinuity encountered at r=1.30500009e+00 (|T^5| = 3.69164870e+00) ==> Suspected discontinuity encountered at r=1.31500009e+00 (|T^5| = 3.19460954e+00) ==> Suspected discontinuity encountered at r=1.32500009e+00 (|T^5| = 2.76751113e+00) ==> Suspected discontinuity encountered at r=1.33500009e+00 (|T^5| = 2.40006708e+00) ==> Suspected discontinuity encountered at r=1.34500009e+00 (|T^5| = 2.08364084e+00) ==> Suspected discontinuity encountered at r=1.35500009e+00 (|T^5| = 1.81078728e+00) ==> Suspected discontinuity encountered at r=1.36500009e+00 (|T^5| = 1.57531334e+00) ==> Suspected discontinuity encountered at r=1.37500009e+00 (|T^5| = 1.37180526e+00) ==> Suspected discontinuity encountered at r=1.38500009e+00 (|T^5| = 1.19583289e+00) ==> Suspected discontinuity encountered at r=1.39500009e+00 (|T^5| = 1.04339521e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BW.dat") ==> Suspected discontinuity encountered at r=1.25500009e+00 (|T^5| = 1.16796461e+02) ==> Suspected discontinuity encountered at r=1.26500009e+00 (|T^5| = 9.96689028e+01) ==> Suspected discontinuity encountered at r=1.27500009e+00 (|T^5| = 8.52332279e+01) ==> Suspected discontinuity encountered at r=1.28500009e+00 (|T^5| = 7.28862433e+01) ==> Suspected discontinuity encountered at r=1.29500009e+00 (|T^5| = 6.24747013e+01) ==> Suspected discontinuity encountered at r=1.30500009e+00 (|T^5| = 5.35890314e+01) ==> Suspected discontinuity encountered at r=1.31500009e+00 (|T^5| = 4.60403613e+01) ==> Suspected discontinuity encountered at r=1.32500009e+00 (|T^5| = 3.95513020e+01) ==> Suspected discontinuity encountered at r=1.33500009e+00 (|T^5| = 3.40686553e+01) ==> Suspected discontinuity encountered at r=1.34500009e+00 (|T^5| = 2.93429124e+01) ==> Suspected discontinuity encountered at r=1.35500009e+00 (|T^5| = 2.53463269e+01) ==> Suspected discontinuity encountered at r=1.36500009e+00 (|T^5| = 2.18231266e+01) ==> Suspected discontinuity encountered at r=1.37500009e+00 (|T^5| = 1.89572409e+01) ==> Suspected discontinuity encountered at r=1.38500009e+00 (|T^5| = 1.63230355e+01) ==> Suspected discontinuity encountered at r=1.39500009e+00 (|T^5| = 1.41843435e+01) ==> Suspected discontinuity encountered at r=1.40500009e+00 (|T^5| = 1.23075439e+01) ==> Suspected discontinuity encountered at r=1.41500009e+00 (|T^5| = 1.06414206e+01) ==> Suspected discontinuity encountered at r=1.42500009e+00 (|T^5| = 9.30275995e+00) ==> Suspected discontinuity encountered at r=1.43500009e+00 (|T^5| = 8.04501604e+00) ==> Suspected discontinuity encountered at r=1.44500009e+00 (|T^5| = 7.02803325e+00) ==> Suspected discontinuity encountered at r=1.45500009e+00 (|T^5| = 6.12404225e+00) ==> Suspected discontinuity encountered at r=1.46500009e+00 (|T^5| = 5.32941631e+00) ==> Suspected discontinuity encountered at r=1.47500009e+00 (|T^5| = 4.66717637e+00) ==> Suspected discontinuity encountered at r=1.48500009e+00 (|T^5| = 4.07007530e+00) ==> Suspected discontinuity encountered at r=1.49500009e+00 (|T^5| = 3.56129478e+00) ==> Suspected discontinuity encountered at r=1.50500009e+00 (|T^5| = 3.12177599e+00) ==> Suspected discontinuity encountered at r=1.51500009e+00 (|T^5| = 2.72917453e+00) ==> Suspected discontinuity encountered at r=1.52500009e+00 (|T^5| = 2.39874440e+00) ==> Suspected discontinuity encountered at r=1.53500009e+00 (|T^5| = 2.10178981e+00) ==> Suspected discontinuity encountered at r=1.54500009e+00 (|T^5| = 1.85087246e+00) ==> Suspected discontinuity encountered at r=1.55500009e+00 (|T^5| = 1.62044047e+00) ==> Suspected discontinuity encountered at r=1.56500009e+00 (|T^5| = 1.43252482e+00) ==> Suspected discontinuity encountered at r=1.57500009e+00 (|T^5| = 1.25838923e+00) ==> Suspected discontinuity encountered at r=1.58500009e+00 (|T^5| = 1.10683684e+00) ----------------------------------------------------------------------------------------------------- DIMER B--Xe ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.25000324e+00 -2.65966318e-01 31 62 none Cutoff separation: 8.01809001e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.94456321e-04 ** NO ** 2nd-Deriv -1.69699465e-04 ** NO ** 3rd-Deriv 1.69078500e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.12500,8.01809] at 690 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BXe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BXe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BXe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BXe.dat") ==> Suspected discontinuity encountered at r=1.14500162e+00 (|T^5| = 1.39941542e+01) ==> Suspected discontinuity encountered at r=1.15500162e+00 (|T^5| = 1.17654873e+01) ==> Suspected discontinuity encountered at r=1.16500162e+00 (|T^5| = 9.90850052e+00) ==> Suspected discontinuity encountered at r=1.17500162e+00 (|T^5| = 8.35684010e+00) ==> Suspected discontinuity encountered at r=1.18500162e+00 (|T^5| = 7.05865748e+00) ==> Suspected discontinuity encountered at r=1.19500162e+00 (|T^5| = 5.96738631e+00) ==> Suspected discontinuity encountered at r=1.20500162e+00 (|T^5| = 5.05764759e+00) ==> Suspected discontinuity encountered at r=1.21500162e+00 (|T^5| = 4.28620796e+00) ==> Suspected discontinuity encountered at r=1.22500162e+00 (|T^5| = 3.64261601e+00) ==> Suspected discontinuity encountered at r=1.23500162e+00 (|T^5| = 3.09558542e+00) ==> Suspected discontinuity encountered at r=1.24500162e+00 (|T^5| = 2.63701821e+00) ==> Suspected discontinuity encountered at r=1.25500162e+00 (|T^5| = 2.24777069e+00) ==> Suspected discontinuity encountered at r=1.26500162e+00 (|T^5| = 1.91903322e+00) ==> Suspected discontinuity encountered at r=1.27500162e+00 (|T^5| = 1.63974982e+00) ==> Suspected discontinuity encountered at r=1.28500162e+00 (|T^5| = 1.40372956e+00) ==> Suspected discontinuity encountered at r=1.29500162e+00 (|T^5| = 1.20277905e+00) ==> Suspected discontinuity encountered at r=1.30500162e+00 (|T^5| = 1.03074493e+00) ==> Suspected discontinuity encountered at r=7.98500162e+00 (|T^5| = 1.57458092e+00) ----------------------------------------------------------------------------------------------------- DIMER B--Y ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.75000396e+00 -2.85872001e+00 32 64 none Cutoff separation: 9.79990499e+00 -9.75746003e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -9.75746003e-12 yes 1st-Deriv 1.71006190e-03 ** NO ** 2nd-Deriv -1.22097315e-03 ** NO ** 3rd-Deriv 9.96043916e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.37500,9.79990] at 843 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BY.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BY.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BY.dat") ==> Suspected discontinuity encountered at r=1.39500198e+00 (|T^5| = 2.40200886e+00) ==> Suspected discontinuity encountered at r=1.40500198e+00 (|T^5| = 2.09796114e+00) ==> Suspected discontinuity encountered at r=1.41500198e+00 (|T^5| = 1.83417463e+00) ==> Suspected discontinuity encountered at r=1.42500198e+00 (|T^5| = 1.60508959e+00) ==> Suspected discontinuity encountered at r=1.43500198e+00 (|T^5| = 1.40588691e+00) ==> Suspected discontinuity encountered at r=1.44500198e+00 (|T^5| = 1.23254965e+00) ==> Suspected discontinuity encountered at r=1.45500198e+00 (|T^5| = 1.08155170e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BY.dat") ==> Suspected discontinuity encountered at r=1.39500198e+00 (|T^5| = 3.25767330e+01) ==> Suspected discontinuity encountered at r=1.40500198e+00 (|T^5| = 2.83520429e+01) ==> Suspected discontinuity encountered at r=1.41500198e+00 (|T^5| = 2.45129796e+01) ==> Suspected discontinuity encountered at r=1.42500198e+00 (|T^5| = 2.13613988e+01) ==> Suspected discontinuity encountered at r=1.43500198e+00 (|T^5| = 1.85665141e+01) ==> Suspected discontinuity encountered at r=1.44500198e+00 (|T^5| = 1.61379197e+01) ==> Suspected discontinuity encountered at r=1.45500198e+00 (|T^5| = 1.41266998e+01) ==> Suspected discontinuity encountered at r=1.46500198e+00 (|T^5| = 1.22472634e+01) ==> Suspected discontinuity encountered at r=1.47500198e+00 (|T^5| = 1.07601011e+01) ==> Suspected discontinuity encountered at r=1.48500198e+00 (|T^5| = 9.34957667e+00) ==> Suspected discontinuity encountered at r=1.49500198e+00 (|T^5| = 8.22091006e+00) ==> Suspected discontinuity encountered at r=1.50500198e+00 (|T^5| = 7.16451204e+00) ==> Suspected discontinuity encountered at r=1.51500198e+00 (|T^5| = 6.30577997e+00) ==> Suspected discontinuity encountered at r=1.52500198e+00 (|T^5| = 5.50258681e+00) ==> Suspected discontinuity encountered at r=1.53500198e+00 (|T^5| = 4.85828507e+00) ==> Suspected discontinuity encountered at r=1.54500198e+00 (|T^5| = 4.23806360e+00) ==> Suspected discontinuity encountered at r=1.55500198e+00 (|T^5| = 3.75875026e+00) ==> Suspected discontinuity encountered at r=1.56500198e+00 (|T^5| = 3.27411478e+00) ==> Suspected discontinuity encountered at r=1.57500198e+00 (|T^5| = 2.91444068e+00) ==> Suspected discontinuity encountered at r=1.58500198e+00 (|T^5| = 2.54146010e+00) ==> Suspected discontinuity encountered at r=1.59500198e+00 (|T^5| = 2.26613520e+00) ==> Suspected discontinuity encountered at r=1.60500198e+00 (|T^5| = 1.97900030e+00) ==> Suspected discontinuity encountered at r=1.61500198e+00 (|T^5| = 1.76288729e+00) ==> Suspected discontinuity encountered at r=1.62500198e+00 (|T^5| = 1.55601805e+00) ==> Suspected discontinuity encountered at r=1.63500198e+00 (|T^5| = 1.36789365e+00) ==> Suspected discontinuity encountered at r=1.64500198e+00 (|T^5| = 1.22402435e+00) ==> Suspected discontinuity encountered at r=1.65500198e+00 (|T^5| = 1.07429401e+00) ----------------------------------------------------------------------------------------------------- DIMER B--Yb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.72000055e+00 -6.21403755e-01 32 64 none Cutoff separation: 9.69295499e+00 -2.34156618e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -2.34156618e-12 yes 1st-Deriv 3.75826852e-04 ** NO ** 2nd-Deriv -2.71298727e-04 ** NO ** 3rd-Deriv 2.23761725e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.36000,9.69295] at 834 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BYb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BYb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BYb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BYb.dat") ==> Suspected discontinuity encountered at r=1.38000027e+00 (|T^5| = 7.71654500e+00) ==> Suspected discontinuity encountered at r=1.39000027e+00 (|T^5| = 6.67459722e+00) ==> Suspected discontinuity encountered at r=1.40000027e+00 (|T^5| = 5.78951817e+00) ==> Suspected discontinuity encountered at r=1.41000027e+00 (|T^5| = 5.02185446e+00) ==> Suspected discontinuity encountered at r=1.42000027e+00 (|T^5| = 4.36333261e+00) ==> Suspected discontinuity encountered at r=1.43000027e+00 (|T^5| = 3.79074318e+00) ==> Suspected discontinuity encountered at r=1.44000027e+00 (|T^5| = 3.30190331e+00) ==> Suspected discontinuity encountered at r=1.45000027e+00 (|T^5| = 2.87262575e+00) ==> Suspected discontinuity encountered at r=1.46000027e+00 (|T^5| = 2.50949261e+00) ==> Suspected discontinuity encountered at r=1.47000027e+00 (|T^5| = 2.18580420e+00) ==> Suspected discontinuity encountered at r=1.48000027e+00 (|T^5| = 1.91025725e+00) ==> Suspected discontinuity encountered at r=1.49000027e+00 (|T^5| = 1.67286844e+00) ==> Suspected discontinuity encountered at r=1.50000027e+00 (|T^5| = 1.46014971e+00) ==> Suspected discontinuity encountered at r=1.51000027e+00 (|T^5| = 1.28131360e+00) ==> Suspected discontinuity encountered at r=1.52000027e+00 (|T^5| = 1.12157332e+00) ==> Suspected discontinuity encountered at r=9.66000027e+00 (|T^5| = 4.73162720e+00) ----------------------------------------------------------------------------------------------------- DIMER B--Zn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.06999961e+00 -7.53135802e-01 31 62 none Cutoff separation: 7.37664001e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 5.98518839e-04 ** NO ** 2nd-Deriv -5.67739104e-04 ** NO ** 3rd-Deriv 6.14866721e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.03500,7.37664] at 635 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BZn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BZn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BZn.dat") ==> Suspected discontinuity encountered at r=1.05499981e+00 (|T^5| = 4.14809756e+00) ==> Suspected discontinuity encountered at r=1.06499981e+00 (|T^5| = 3.46968500e+00) ==> Suspected discontinuity encountered at r=1.07499981e+00 (|T^5| = 2.90704020e+00) ==> Suspected discontinuity encountered at r=1.08499981e+00 (|T^5| = 2.43960168e+00) ==> Suspected discontinuity encountered at r=1.09499981e+00 (|T^5| = 2.05062186e+00) ==> Suspected discontinuity encountered at r=1.10499981e+00 (|T^5| = 1.72634479e+00) ==> Suspected discontinuity encountered at r=1.11499981e+00 (|T^5| = 1.45561792e+00) ==> Suspected discontinuity encountered at r=1.12499981e+00 (|T^5| = 1.22919012e+00) ==> Suspected discontinuity encountered at r=1.13499981e+00 (|T^5| = 1.03953524e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BZn.dat") ==> Suspected discontinuity encountered at r=1.05499981e+00 (|T^5| = 7.44290833e+01) ==> Suspected discontinuity encountered at r=1.06499981e+00 (|T^5| = 6.16728798e+01) ==> Suspected discontinuity encountered at r=1.07499981e+00 (|T^5| = 5.12072676e+01) ==> Suspected discontinuity encountered at r=1.08499981e+00 (|T^5| = 4.25600666e+01) ==> Suspected discontinuity encountered at r=1.09499981e+00 (|T^5| = 3.54644670e+01) ==> Suspected discontinuity encountered at r=1.10499981e+00 (|T^5| = 2.95806030e+01) ==> Suspected discontinuity encountered at r=1.11499981e+00 (|T^5| = 2.47195805e+01) ==> Suspected discontinuity encountered at r=1.12499981e+00 (|T^5| = 2.06924235e+01) ==> Suspected discontinuity encountered at r=1.13499981e+00 (|T^5| = 1.73422075e+01) ==> Suspected discontinuity encountered at r=1.14499981e+00 (|T^5| = 1.45650905e+01) ==> Suspected discontinuity encountered at r=1.15499981e+00 (|T^5| = 1.22443057e+01) ==> Suspected discontinuity encountered at r=1.16499981e+00 (|T^5| = 1.03113820e+01) ==> Suspected discontinuity encountered at r=1.17499981e+00 (|T^5| = 8.69612946e+00) ==> Suspected discontinuity encountered at r=1.18499981e+00 (|T^5| = 7.34518754e+00) ==> Suspected discontinuity encountered at r=1.19499981e+00 (|T^5| = 6.21178427e+00) ==> Suspected discontinuity encountered at r=1.20499981e+00 (|T^5| = 5.26017569e+00) ==> Suspected discontinuity encountered at r=1.21499981e+00 (|T^5| = 4.46202595e+00) ==> Suspected discontinuity encountered at r=1.22499981e+00 (|T^5| = 3.78835476e+00) ==> Suspected discontinuity encountered at r=1.23499981e+00 (|T^5| = 3.22301300e+00) ==> Suspected discontinuity encountered at r=1.24499981e+00 (|T^5| = 2.74184697e+00) ==> Suspected discontinuity encountered at r=1.25499981e+00 (|T^5| = 2.33956445e+00) ==> Suspected discontinuity encountered at r=1.26499981e+00 (|T^5| = 1.99659560e+00) ==> Suspected discontinuity encountered at r=1.27499981e+00 (|T^5| = 1.70525356e+00) ==> Suspected discontinuity encountered at r=1.28499981e+00 (|T^5| = 1.46112621e+00) ==> Suspected discontinuity encountered at r=1.29499981e+00 (|T^5| = 1.25053425e+00) ==> Suspected discontinuity encountered at r=1.30499981e+00 (|T^5| = 1.07283005e+00) ==> Suspected discontinuity encountered at r=7.34499981e+00 (|T^5| = 1.22757971e+01) ----------------------------------------------------------------------------------------------------- DIMER B--Zr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.60000374e+00 -3.00628205e+00 32 64 none Cutoff separation: 9.26535500e+00 -5.00878288e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -5.00878288e-12 yes 1st-Deriv 1.90209617e-03 ** NO ** 2nd-Deriv -1.43643691e-03 ** NO ** 3rd-Deriv 1.23942069e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.30000,9.26535] at 797 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BZr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BZr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BZr.dat") ==> Suspected discontinuity encountered at r=1.32000187e+00 (|T^5| = 3.66984690e+00) ==> Suspected discontinuity encountered at r=1.33000187e+00 (|T^5| = 3.18101532e+00) ==> Suspected discontinuity encountered at r=1.34000187e+00 (|T^5| = 2.76016059e+00) ==> Suspected discontinuity encountered at r=1.35000187e+00 (|T^5| = 2.39752565e+00) ==> Suspected discontinuity encountered at r=1.36000187e+00 (|T^5| = 2.08472981e+00) ==> Suspected discontinuity encountered at r=1.37000187e+00 (|T^5| = 1.81453743e+00) ==> Suspected discontinuity encountered at r=1.38000187e+00 (|T^5| = 1.58096524e+00) ==> Suspected discontinuity encountered at r=1.39000187e+00 (|T^5| = 1.37885778e+00) ==> Suspected discontinuity encountered at r=1.40000187e+00 (|T^5| = 1.20370593e+00) ==> Suspected discontinuity encountered at r=1.41000187e+00 (|T^5| = 1.05187155e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BZr.dat") ==> Suspected discontinuity encountered at r=1.32000187e+00 (|T^5| = 5.26003037e+01) ==> Suspected discontinuity encountered at r=1.33000187e+00 (|T^5| = 4.53828873e+01) ==> Suspected discontinuity encountered at r=1.34000187e+00 (|T^5| = 3.89779412e+01) ==> Suspected discontinuity encountered at r=1.35000187e+00 (|T^5| = 3.36464329e+01) ==> Suspected discontinuity encountered at r=1.36000187e+00 (|T^5| = 2.90612534e+01) ==> Suspected discontinuity encountered at r=1.37000187e+00 (|T^5| = 2.50751040e+01) ==> Suspected discontinuity encountered at r=1.38000187e+00 (|T^5| = 2.17206114e+01) ==> Suspected discontinuity encountered at r=1.39000187e+00 (|T^5| = 1.87797185e+01) ==> Suspected discontinuity encountered at r=1.40000187e+00 (|T^5| = 1.63049227e+01) ==> Suspected discontinuity encountered at r=1.41000187e+00 (|T^5| = 1.41316496e+01) ==> Suspected discontinuity encountered at r=1.42000187e+00 (|T^5| = 1.22785786e+01) ==> Suspected discontinuity encountered at r=1.43000187e+00 (|T^5| = 1.06640021e+01) ==> Suspected discontinuity encountered at r=1.44000187e+00 (|T^5| = 9.30906972e+00) ==> Suspected discontinuity encountered at r=1.45000187e+00 (|T^5| = 8.06649192e+00) ==> Suspected discontinuity encountered at r=1.46000187e+00 (|T^5| = 7.07810893e+00) ==> Suspected discontinuity encountered at r=1.47000187e+00 (|T^5| = 6.14058804e+00) ==> Suspected discontinuity encountered at r=1.48000187e+00 (|T^5| = 5.38568264e+00) ==> Suspected discontinuity encountered at r=1.49000187e+00 (|T^5| = 4.69650129e+00) ==> Suspected discontinuity encountered at r=1.50000187e+00 (|T^5| = 4.12286293e+00) ==> Suspected discontinuity encountered at r=1.51000187e+00 (|T^5| = 3.59233708e+00) ==> Suspected discontinuity encountered at r=1.52000187e+00 (|T^5| = 3.17129309e+00) ==> Suspected discontinuity encountered at r=1.53000187e+00 (|T^5| = 2.76204753e+00) ==> Suspected discontinuity encountered at r=1.54000187e+00 (|T^5| = 2.43919815e+00) ==> Suspected discontinuity encountered at r=1.55000187e+00 (|T^5| = 2.13765464e+00) ==> Suspected discontinuity encountered at r=1.56000187e+00 (|T^5| = 1.88182514e+00) ==> Suspected discontinuity encountered at r=1.57000187e+00 (|T^5| = 1.65458735e+00) ==> Suspected discontinuity encountered at r=1.58000187e+00 (|T^5| = 1.46148256e+00) ==> Suspected discontinuity encountered at r=1.59000187e+00 (|T^5| = 1.28367629e+00) ==> Suspected discontinuity encountered at r=1.60000187e+00 (|T^5| = 1.13964567e+00) ----------------------------------------------------------------------------------------------------- DIMER Ba--Be ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.10999999e+00 -1.04233643e+00 33 66 none Cutoff separation: 1.10828000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 5.51336900e-04 ** NO ** 2nd-Deriv -3.48086762e-04 ** NO ** 3rd-Deriv 2.51036970e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.55500,11.08280] at 953 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaBe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaBe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaBe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaBe.dat") ==> Suspected discontinuity encountered at r=1.57500000e+00 (|T^5| = 4.63643013e+00) ==> Suspected discontinuity encountered at r=1.58500000e+00 (|T^5| = 4.06810002e+00) ==> Suspected discontinuity encountered at r=1.59500000e+00 (|T^5| = 3.61498794e+00) ==> Suspected discontinuity encountered at r=1.60500000e+00 (|T^5| = 3.15938479e+00) ==> Suspected discontinuity encountered at r=1.61500000e+00 (|T^5| = 2.82117501e+00) ==> Suspected discontinuity encountered at r=1.62500000e+00 (|T^5| = 2.47059433e+00) ==> Suspected discontinuity encountered at r=1.63500000e+00 (|T^5| = 2.20608023e+00) ==> Suspected discontinuity encountered at r=1.64500000e+00 (|T^5| = 1.93326952e+00) ==> Suspected discontinuity encountered at r=1.65500000e+00 (|T^5| = 1.73511090e+00) ==> Suspected discontinuity encountered at r=1.66500000e+00 (|T^5| = 1.51368154e+00) ==> Suspected discontinuity encountered at r=1.67500000e+00 (|T^5| = 1.36920567e+00) ==> Suspected discontinuity encountered at r=1.68500000e+00 (|T^5| = 1.19375227e+00) ==> Suspected discontinuity encountered at r=1.69500000e+00 (|T^5| = 1.06957107e+00) ----------------------------------------------------------------------------------------------------- DIMER Ba--Bh ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.55999502e+00 -2.75234091e+00 33 66 none Cutoff separation: 1.26864000e+01 -5.67779330e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -5.67779330e-12 yes 1st-Deriv 1.27181259e-03 ** NO ** 2nd-Deriv -7.01456702e-04 ** NO ** 3rd-Deriv 4.42035052e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.78000,12.68640] at 1091 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaBh.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaBh.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaBh.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaBh.dat") ==> Suspected discontinuity encountered at r=1.79999751e+00 (|T^5| = 4.31184935e+00) ==> Suspected discontinuity encountered at r=1.80999751e+00 (|T^5| = 3.87840454e+00) ==> Suspected discontinuity encountered at r=1.81999751e+00 (|T^5| = 3.42500423e+00) ==> Suspected discontinuity encountered at r=1.82999751e+00 (|T^5| = 3.13757936e+00) ==> Suspected discontinuity encountered at r=1.83999751e+00 (|T^5| = 2.76209454e+00) ==> Suspected discontinuity encountered at r=1.84999751e+00 (|T^5| = 2.49711079e+00) ==> Suspected discontinuity encountered at r=1.85999751e+00 (|T^5| = 2.24209602e+00) ==> Suspected discontinuity encountered at r=1.86999751e+00 (|T^5| = 2.01668714e+00) ==> Suspected discontinuity encountered at r=1.87999751e+00 (|T^5| = 1.80945777e+00) ==> Suspected discontinuity encountered at r=1.88999751e+00 (|T^5| = 1.62557159e+00) ==> Suspected discontinuity encountered at r=1.89999751e+00 (|T^5| = 1.47446817e+00) ==> Suspected discontinuity encountered at r=1.90999751e+00 (|T^5| = 1.30564645e+00) ==> Suspected discontinuity encountered at r=1.91999751e+00 (|T^5| = 1.20899056e+00) ==> Suspected discontinuity encountered at r=1.92999751e+00 (|T^5| = 1.05463000e+00) ----------------------------------------------------------------------------------------------------- DIMER Ba--Bi ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.62999737e+00 -1.98596083e+00 35 70 none Cutoff separation: 1.29358500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 8.99988419e-04 ** NO ** 2nd-Deriv -4.86823595e-04 ** NO ** 3rd-Deriv 3.00747905e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.81500,12.93585] at 1113 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaBi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaBi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaBi.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaBi.dat") ==> Suspected discontinuity encountered at r=1.83499868e+00 (|T^5| = 2.68475786e+00) ==> Suspected discontinuity encountered at r=1.84499868e+00 (|T^5| = 2.43312454e+00) ==> Suspected discontinuity encountered at r=1.85499868e+00 (|T^5| = 2.11142474e+00) ==> Suspected discontinuity encountered at r=1.86499868e+00 (|T^5| = 1.97356445e+00) ==> Suspected discontinuity encountered at r=1.87499868e+00 (|T^5| = 1.71468654e+00) ==> Suspected discontinuity encountered at r=1.88499868e+00 (|T^5| = 1.57470556e+00) ==> Suspected discontinuity encountered at r=1.89499868e+00 (|T^5| = 1.41917858e+00) ==> Suspected discontinuity encountered at r=1.90499868e+00 (|T^5| = 1.24578993e+00) ==> Suspected discontinuity encountered at r=1.91499868e+00 (|T^5| = 1.16235336e+00) ==> Suspected discontinuity encountered at r=1.92499868e+00 (|T^5| = 1.01842869e+00) ==> Suspected discontinuity encountered at r=1.29049987e+01 (|T^5| = 5.02024550e+00) ----------------------------------------------------------------------------------------------------- DIMER Ba--Bk ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.82999766e+00 -1.54573952e+00 35 71 none Cutoff separation: 1.36486000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 6.63901739e-04 ** NO ** 2nd-Deriv -3.40363689e-04 ** NO ** 3rd-Deriv 1.99287702e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.91500,13.64860] at 1174 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaBk.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaBk.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaBk.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaBk.dat") ==> Suspected discontinuity encountered at r=1.93499883e+00 (|T^5| = 1.37225045e+00) ==> Suspected discontinuity encountered at r=1.94499883e+00 (|T^5| = 1.23788693e+00) ==> Suspected discontinuity encountered at r=1.95499883e+00 (|T^5| = 1.12097023e+00) ==> Suspected discontinuity encountered at r=1.96499883e+00 (|T^5| = 1.01914460e+00) ==> Suspected discontinuity encountered at r=1.36149988e+01 (|T^5| = 4.76796146e+00) ----------------------------------------------------------------------------------------------------- DIMER Ba--Br ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.34999921e+00 -1.93310361e+00 33 66 none Cutoff separation: 1.19380650e+01 -2.69681499e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.69681499e-12 yes 1st-Deriv 9.49246789e-04 ** NO ** 2nd-Deriv -5.56366981e-04 ** NO ** 3rd-Deriv 3.72581817e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.67500,11.93806] at 1027 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaBr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaBr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaBr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaBr.dat") ==> Suspected discontinuity encountered at r=1.69499961e+00 (|T^5| = 4.82277758e+00) ==> Suspected discontinuity encountered at r=1.70499961e+00 (|T^5| = 4.36501572e+00) ==> Suspected discontinuity encountered at r=1.71499961e+00 (|T^5| = 3.78931529e+00) ==> Suspected discontinuity encountered at r=1.72499961e+00 (|T^5| = 3.38834374e+00) ==> Suspected discontinuity encountered at r=1.73499961e+00 (|T^5| = 3.09065613e+00) ==> Suspected discontinuity encountered at r=1.74499961e+00 (|T^5| = 2.67087335e+00) ==> Suspected discontinuity encountered at r=1.75499961e+00 (|T^5| = 2.44748149e+00) ==> Suspected discontinuity encountered at r=1.76499961e+00 (|T^5| = 2.13683016e+00) ==> Suspected discontinuity encountered at r=1.77499961e+00 (|T^5| = 1.95931514e+00) ==> Suspected discontinuity encountered at r=1.78499961e+00 (|T^5| = 1.69308356e+00) ==> Suspected discontinuity encountered at r=1.79499961e+00 (|T^5| = 1.57030706e+00) ==> Suspected discontinuity encountered at r=1.80499961e+00 (|T^5| = 1.35873892e+00) ==> Suspected discontinuity encountered at r=1.81499961e+00 (|T^5| = 1.25333295e+00) ==> Suspected discontinuity encountered at r=1.82499961e+00 (|T^5| = 1.09973182e+00) ==> Suspected discontinuity encountered at r=1.19049996e+01 (|T^5| = 1.16771267e+01) ----------------------------------------------------------------------------------------------------- DIMER Ba--C ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.90999969e+00 -3.47541187e+00 34 69 none Cutoff separation: 1.03700800e+01 -1.13915483e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.13915483e-11 yes 1st-Deriv 1.96463805e-03 ** NO ** 2nd-Deriv -1.32561251e-03 ** NO ** 3rd-Deriv 1.02194785e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.45500,10.37008] at 892 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaC.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaC.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaC.dat") ==> Suspected discontinuity encountered at r=1.47499985e+00 (|T^5| = 2.00177844e+00) ==> Suspected discontinuity encountered at r=1.48499985e+00 (|T^5| = 1.76117949e+00) ==> Suspected discontinuity encountered at r=1.49499985e+00 (|T^5| = 1.55086915e+00) ==> Suspected discontinuity encountered at r=1.50499985e+00 (|T^5| = 1.36683714e+00) ==> Suspected discontinuity encountered at r=1.51499985e+00 (|T^5| = 1.20560405e+00) ==> Suspected discontinuity encountered at r=1.52499985e+00 (|T^5| = 1.06429403e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaC.dat") ==> Suspected discontinuity encountered at r=1.47499985e+00 (|T^5| = 2.57167898e+01) ==> Suspected discontinuity encountered at r=1.48499985e+00 (|T^5| = 2.24653722e+01) ==> Suspected discontinuity encountered at r=1.49499985e+00 (|T^5| = 1.96862619e+01) ==> Suspected discontinuity encountered at r=1.50499985e+00 (|T^5| = 1.71811593e+01) ==> Suspected discontinuity encountered at r=1.51499985e+00 (|T^5| = 1.50986769e+01) ==> Suspected discontinuity encountered at r=1.52499985e+00 (|T^5| = 1.32145406e+01) ==> Suspected discontinuity encountered at r=1.53499985e+00 (|T^5| = 1.16150885e+01) ==> Suspected discontinuity encountered at r=1.54499985e+00 (|T^5| = 1.02041570e+01) ==> Suspected discontinuity encountered at r=1.55499985e+00 (|T^5| = 8.95116388e+00) ==> Suspected discontinuity encountered at r=1.56499985e+00 (|T^5| = 7.91106532e+00) ==> Suspected discontinuity encountered at r=1.57499985e+00 (|T^5| = 6.93443451e+00) ==> Suspected discontinuity encountered at r=1.58499985e+00 (|T^5| = 6.13156285e+00) ==> Suspected discontinuity encountered at r=1.59499985e+00 (|T^5| = 5.40361506e+00) ==> Suspected discontinuity encountered at r=1.60499985e+00 (|T^5| = 4.76670324e+00) ==> Suspected discontinuity encountered at r=1.61499985e+00 (|T^5| = 4.21417068e+00) ==> Suspected discontinuity encountered at r=1.62499985e+00 (|T^5| = 3.72326244e+00) ==> Suspected discontinuity encountered at r=1.63499985e+00 (|T^5| = 3.30553640e+00) ==> Suspected discontinuity encountered at r=1.64499985e+00 (|T^5| = 2.90373050e+00) ==> Suspected discontinuity encountered at r=1.65499985e+00 (|T^5| = 2.59995960e+00) ==> Suspected discontinuity encountered at r=1.66499985e+00 (|T^5| = 2.28541260e+00) ==> Suspected discontinuity encountered at r=1.67499985e+00 (|T^5| = 2.03562283e+00) ==> Suspected discontinuity encountered at r=1.68499985e+00 (|T^5| = 1.81157288e+00) ==> Suspected discontinuity encountered at r=1.69499985e+00 (|T^5| = 1.59194172e+00) ==> Suspected discontinuity encountered at r=1.70499985e+00 (|T^5| = 1.45233602e+00) ==> Suspected discontinuity encountered at r=1.71499985e+00 (|T^5| = 1.25856980e+00) ==> Suspected discontinuity encountered at r=1.72499985e+00 (|T^5| = 1.12352584e+00) ==> Suspected discontinuity encountered at r=1.73499985e+00 (|T^5| = 1.01426987e+00) ----------------------------------------------------------------------------------------------------- DIMER Ba--Ca ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.90999552e+00 -5.01595564e-01 35 70 none Cutoff separation: 1.39337000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.11027595e-04 ** NO ** 2nd-Deriv -1.05974143e-04 ** NO ** 3rd-Deriv 6.07795486e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.95500,13.93370] at 1198 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaCa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaCa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaCa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaCa.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ba--Cd ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.58999843e+00 -2.67534984e-01 33 66 none Cutoff separation: 1.27933500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.22588415e-04 ** NO ** 2nd-Deriv -6.70481048e-05 ** NO ** 3rd-Deriv 4.18866870e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.79500,12.79335] at 1100 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaCd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaCd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaCd.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaCd.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ba--Ce ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.18999929e+00 -2.20762808e+00 34 68 none Cutoff separation: 1.49315000e+01 -8.20175958e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -8.20175958e-13 yes 1st-Deriv 8.66720143e-04 ** NO ** 2nd-Deriv -4.06154811e-04 ** NO ** 3rd-Deriv 2.17461513e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [2.09500,14.93150] at 1284 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaCe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaCe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaCe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaCe.dat") ==> Suspected discontinuity encountered at r=2.11499965e+00 (|T^5| = 1.00786628e+00) ----------------------------------------------------------------------------------------------------- DIMER Ba--Cf ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.82999766e+00 -1.08521477e+00 35 71 none Cutoff separation: 1.36486000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 4.66104390e-04 ** NO ** 2nd-Deriv -2.38958569e-04 ** NO ** 3rd-Deriv 1.39913586e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.91500,13.64860] at 1174 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaCf.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaCf.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaCf.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaCf.dat") ==> Suspected discontinuity encountered at r=1.36149988e+01 (|T^5| = 3.34743477e+00) ----------------------------------------------------------------------------------------------------- DIMER Ba--Cl ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.16999558e+00 -2.91575159e+00 33 66 none Cutoff separation: 1.12966150e+01 -9.66271334e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -9.66271334e-13 yes 1st-Deriv 1.51306477e-03 ** NO ** 2nd-Deriv -9.37185030e-04 ** NO ** 3rd-Deriv 6.63240846e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.58500,11.29661] at 972 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaCl.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaCl.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaCl.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaCl.dat") ==> Suspected discontinuity encountered at r=1.60499779e+00 (|T^5| = 1.11686956e+01) ==> Suspected discontinuity encountered at r=1.61499779e+00 (|T^5| = 9.89549183e+00) ==> Suspected discontinuity encountered at r=1.62499779e+00 (|T^5| = 8.70999569e+00) ==> Suspected discontinuity encountered at r=1.63499779e+00 (|T^5| = 7.74975917e+00) ==> Suspected discontinuity encountered at r=1.64499779e+00 (|T^5| = 6.81623276e+00) ==> Suspected discontinuity encountered at r=1.65499779e+00 (|T^5| = 6.07230932e+00) ==> Suspected discontinuity encountered at r=1.66499779e+00 (|T^5| = 5.39582268e+00) ==> Suspected discontinuity encountered at r=1.67499779e+00 (|T^5| = 4.72682079e+00) ==> Suspected discontinuity encountered at r=1.68499779e+00 (|T^5| = 4.27338720e+00) ==> Suspected discontinuity encountered at r=1.69499779e+00 (|T^5| = 3.73176767e+00) ==> Suspected discontinuity encountered at r=1.70499779e+00 (|T^5| = 3.39011318e+00) ==> Suspected discontinuity encountered at r=1.71499779e+00 (|T^5| = 2.96428033e+00) ==> Suspected discontinuity encountered at r=1.72499779e+00 (|T^5| = 2.62200338e+00) ==> Suspected discontinuity encountered at r=1.73499779e+00 (|T^5| = 2.39021297e+00) ==> Suspected discontinuity encountered at r=1.74499779e+00 (|T^5| = 2.10298460e+00) ==> Suspected discontinuity encountered at r=1.75499779e+00 (|T^5| = 1.86874754e+00) ==> Suspected discontinuity encountered at r=1.76499779e+00 (|T^5| = 1.70178641e+00) ==> Suspected discontinuity encountered at r=1.77499779e+00 (|T^5| = 1.48143593e+00) ==> Suspected discontinuity encountered at r=1.78499779e+00 (|T^5| = 1.34640788e+00) ==> Suspected discontinuity encountered at r=1.79499779e+00 (|T^5| = 1.19918531e+00) ==> Suspected discontinuity encountered at r=1.80499779e+00 (|T^5| = 1.07433600e+00) ==> Suspected discontinuity encountered at r=1.12649978e+01 (|T^5| = 1.85899433e+01) ----------------------------------------------------------------------------------------------------- DIMER Ba--Cm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.83999879e+00 -1.89294498e+00 35 70 none Cutoff separation: 1.36842500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 8.10906591e-04 ** NO ** 2nd-Deriv -4.14637009e-04 ** NO ** 3rd-Deriv 2.42195173e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.92000,13.68425] at 1177 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaCm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaCm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaCm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaCm.dat") ==> Suspected discontinuity encountered at r=1.93999940e+00 (|T^5| = 1.64273471e+00) ==> Suspected discontinuity encountered at r=1.94999940e+00 (|T^5| = 1.51559024e+00) ==> Suspected discontinuity encountered at r=1.95999940e+00 (|T^5| = 1.31345408e+00) ==> Suspected discontinuity encountered at r=1.96999940e+00 (|T^5| = 1.24063801e+00) ==> Suspected discontinuity encountered at r=1.97999940e+00 (|T^5| = 1.08755818e+00) ----------------------------------------------------------------------------------------------------- DIMER Ba--Cn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.36999587e+00 -2.78399673e-01 33 66 none Cutoff separation: 1.20093350e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.35895594e-04 ** NO ** 2nd-Deriv -7.91807924e-05 ** NO ** 3rd-Deriv 5.26902041e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.68500,12.00934] at 1033 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaCn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaCn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaCn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaCn.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ba--Co ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.40999480e+00 -1.55655811e+00 33 66 none Cutoff separation: 1.21518800e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 7.50890579e-04 ** NO ** 2nd-Deriv -4.32365612e-04 ** NO ** 3rd-Deriv 2.84403630e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.70500,12.15188] at 1045 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaCo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaCo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaCo.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaCo.dat") ==> Suspected discontinuity encountered at r=1.72499740e+00 (|T^5| = 3.37375378e+00) ==> Suspected discontinuity encountered at r=1.73499740e+00 (|T^5| = 3.06133609e+00) ==> Suspected discontinuity encountered at r=1.74499740e+00 (|T^5| = 2.69765818e+00) ==> Suspected discontinuity encountered at r=1.75499740e+00 (|T^5| = 2.41100622e+00) ==> Suspected discontinuity encountered at r=1.76499740e+00 (|T^5| = 2.14674739e+00) ==> Suspected discontinuity encountered at r=1.77499740e+00 (|T^5| = 1.93216372e+00) ==> Suspected discontinuity encountered at r=1.78499740e+00 (|T^5| = 1.71007429e+00) ==> Suspected discontinuity encountered at r=1.79499740e+00 (|T^5| = 1.54598989e+00) ==> Suspected discontinuity encountered at r=1.80499740e+00 (|T^5| = 1.36789857e+00) ==> Suspected discontinuity encountered at r=1.81499740e+00 (|T^5| = 1.23937593e+00) ==> Suspected discontinuity encountered at r=1.82499740e+00 (|T^5| = 1.09731274e+00) ==> Suspected discontinuity encountered at r=1.83499740e+00 (|T^5| = 1.00100967e+00) ----------------------------------------------------------------------------------------------------- DIMER Ba--Cr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.53999836e+00 -1.70710349e+00 33 67 none Cutoff separation: 1.26151450e+01 -2.45607983e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.45607983e-12 yes 1st-Deriv 7.93278785e-04 ** NO ** 2nd-Deriv -4.39997029e-04 ** NO ** 3rd-Deriv 2.78837854e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.77000,12.61514] at 1085 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaCr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaCr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaCr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaCr.dat") ==> Suspected discontinuity encountered at r=1.78999918e+00 (|T^5| = 2.81404556e+00) ==> Suspected discontinuity encountered at r=1.79999918e+00 (|T^5| = 2.46915320e+00) ==> Suspected discontinuity encountered at r=1.80999918e+00 (|T^5| = 2.27811512e+00) ==> Suspected discontinuity encountered at r=1.81999918e+00 (|T^5| = 1.96680077e+00) ==> Suspected discontinuity encountered at r=1.82999918e+00 (|T^5| = 1.82088464e+00) ==> Suspected discontinuity encountered at r=1.83999918e+00 (|T^5| = 1.60568780e+00) ==> Suspected discontinuity encountered at r=1.84999918e+00 (|T^5| = 1.44716135e+00) ==> Suspected discontinuity encountered at r=1.85999918e+00 (|T^5| = 1.29317422e+00) ==> Suspected discontinuity encountered at r=1.86999918e+00 (|T^5| = 1.17999041e+00) ==> Suspected discontinuity encountered at r=1.87999918e+00 (|T^5| = 1.03830949e+00) ----------------------------------------------------------------------------------------------------- DIMER Ba--Cs ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.58999988e+00 -8.88861519e-01 36 73 none Cutoff separation: 1.63569000e+01 -1.91834157e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.91834157e-12 yes 1st-Deriv 3.18563864e-04 ** NO ** 2nd-Deriv -1.36273578e-04 ** NO ** 3rd-Deriv 6.66047019e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [2.29500,16.35690] at 1407 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaCs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaCs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaCs.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaCs.dat") ==> Suspected discontinuity encountered at r=1.63249999e+01 (|T^5| = 3.12660248e+00) ----------------------------------------------------------------------------------------------------- DIMER Ba--Cu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.46999601e+00 -1.96906455e+00 33 66 none Cutoff separation: 1.23656950e+01 -3.34495626e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -3.34495626e-12 yes 1st-Deriv 9.33463729e-04 ** NO ** 2nd-Deriv -5.28195952e-04 ** NO ** 3rd-Deriv 3.41484328e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.73500,12.36569] at 1064 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaCu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaCu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaCu.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaCu.dat") ==> Suspected discontinuity encountered at r=1.75499801e+00 (|T^5| = 3.77150307e+00) ==> Suspected discontinuity encountered at r=1.76499801e+00 (|T^5| = 3.35167479e+00) ==> Suspected discontinuity encountered at r=1.77499801e+00 (|T^5| = 3.00630744e+00) ==> Suspected discontinuity encountered at r=1.78499801e+00 (|T^5| = 2.67439935e+00) ==> Suspected discontinuity encountered at r=1.79499801e+00 (|T^5| = 2.39483641e+00) ==> Suspected discontinuity encountered at r=1.80499801e+00 (|T^5| = 2.15372994e+00) ==> Suspected discontinuity encountered at r=1.81499801e+00 (|T^5| = 1.92140919e+00) ==> Suspected discontinuity encountered at r=1.82499801e+00 (|T^5| = 1.72134070e+00) ==> Suspected discontinuity encountered at r=1.83499801e+00 (|T^5| = 1.54339371e+00) ==> Suspected discontinuity encountered at r=1.84499801e+00 (|T^5| = 1.38872462e+00) ==> Suspected discontinuity encountered at r=1.85499801e+00 (|T^5| = 1.23785896e+00) ==> Suspected discontinuity encountered at r=1.86499801e+00 (|T^5| = 1.13389498e+00) ==> Suspected discontinuity encountered at r=1.23349980e+01 (|T^5| = 4.46853299e+00) ----------------------------------------------------------------------------------------------------- DIMER Ba--Db ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.63999851e+00 -2.61390596e+00 35 70 none Cutoff separation: 1.29715000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.18129705e-03 ** NO ** 2nd-Deriv -6.37225468e-04 ** NO ** 3rd-Deriv 3.92675954e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.82000,12.97150] at 1116 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaDb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaDb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaDb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaDb.dat") ==> Suspected discontinuity encountered at r=1.83999925e+00 (|T^5| = 3.41454601e+00) ==> Suspected discontinuity encountered at r=1.84999925e+00 (|T^5| = 3.09249317e+00) ==> Suspected discontinuity encountered at r=1.85999925e+00 (|T^5| = 2.80722647e+00) ==> Suspected discontinuity encountered at r=1.86999925e+00 (|T^5| = 2.46785708e+00) ==> Suspected discontinuity encountered at r=1.87999925e+00 (|T^5| = 2.26624559e+00) ==> Suspected discontinuity encountered at r=1.88999925e+00 (|T^5| = 2.00231264e+00) ==> Suspected discontinuity encountered at r=1.89999925e+00 (|T^5| = 1.83007650e+00) ==> Suspected discontinuity encountered at r=1.90999925e+00 (|T^5| = 1.63475827e+00) ==> Suspected discontinuity encountered at r=1.91999925e+00 (|T^5| = 1.47991688e+00) ==> Suspected discontinuity encountered at r=1.92999925e+00 (|T^5| = 1.30961299e+00) ==> Suspected discontinuity encountered at r=1.93999925e+00 (|T^5| = 1.23062100e+00) ==> Suspected discontinuity encountered at r=1.94999925e+00 (|T^5| = 1.05058571e+00) ==> Suspected discontinuity encountered at r=1.95999925e+00 (|T^5| = 1.01009471e+00) ==> Suspected discontinuity encountered at r=1.29399993e+01 (|T^5| = 1.16028184e+01) ----------------------------------------------------------------------------------------------------- DIMER Ba--Ds ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.42999707e+00 -2.31497114e+00 33 66 none Cutoff separation: 1.22231500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.11024631e-03 ** NO ** 2nd-Deriv -6.35564567e-04 ** NO ** 3rd-Deriv 4.15564605e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.71500,12.22315] at 1051 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaDs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaDs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaDs.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaDs.dat") ==> Suspected discontinuity encountered at r=1.73499854e+00 (|T^5| = 4.80712806e+00) ==> Suspected discontinuity encountered at r=1.74499854e+00 (|T^5| = 4.31906583e+00) ==> Suspected discontinuity encountered at r=1.75499854e+00 (|T^5| = 3.85752309e+00) ==> Suspected discontinuity encountered at r=1.76499854e+00 (|T^5| = 3.43373724e+00) ==> Suspected discontinuity encountered at r=1.77499854e+00 (|T^5| = 3.05472200e+00) ==> Suspected discontinuity encountered at r=1.78499854e+00 (|T^5| = 2.75282226e+00) ==> Suspected discontinuity encountered at r=1.79499854e+00 (|T^5| = 2.45163219e+00) ==> Suspected discontinuity encountered at r=1.80499854e+00 (|T^5| = 2.18922891e+00) ==> Suspected discontinuity encountered at r=1.81499854e+00 (|T^5| = 1.97739859e+00) ==> Suspected discontinuity encountered at r=1.82499854e+00 (|T^5| = 1.75417097e+00) ==> Suspected discontinuity encountered at r=1.83499854e+00 (|T^5| = 1.58152044e+00) ==> Suspected discontinuity encountered at r=1.84499854e+00 (|T^5| = 1.41624002e+00) ==> Suspected discontinuity encountered at r=1.85499854e+00 (|T^5| = 1.28075515e+00) ==> Suspected discontinuity encountered at r=1.86499854e+00 (|T^5| = 1.13661655e+00) ==> Suspected discontinuity encountered at r=1.87499854e+00 (|T^5| = 1.02188483e+00) ----------------------------------------------------------------------------------------------------- DIMER Ba--Dy ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.06999688e+00 -1.14391680e+00 34 69 none Cutoff separation: 1.45038500e+01 -2.90323494e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.90323494e-12 yes 1st-Deriv 4.62348180e-04 ** NO ** 2nd-Deriv -2.23049885e-04 ** NO ** 3rd-Deriv 1.22945586e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [2.03500,14.50385] at 1247 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaDy.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaDy.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaDy.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaDy.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ba--Er ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.03999908e+00 -1.18360294e+00 35 70 none Cutoff separation: 1.43969500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 4.81940476e-04 ** NO ** 2nd-Deriv -2.34231718e-04 ** NO ** 3rd-Deriv 1.30024107e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [2.02000,14.39695] at 1238 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaEr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaEr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaEr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaEr.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ba--Es ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.79999986e+00 -1.08521477e+00 35 70 none Cutoff separation: 1.35417000e+01 -1.65414839e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.65414839e-12 yes 1st-Deriv 4.69783990e-04 ** NO ** 2nd-Deriv -2.42739903e-04 ** NO ** 3rd-Deriv 1.43305291e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.90000,13.54170] at 1165 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaEs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaEs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaEs.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaEs.dat") ==> Suspected discontinuity encountered at r=1.35099999e+01 (|T^5| = 4.99778977e+00) ----------------------------------------------------------------------------------------------------- DIMER Ba--Eu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.12999809e+00 -9.02911942e-01 34 68 none Cutoff separation: 1.47176500e+01 -2.34245631e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.34245631e-12 yes 1st-Deriv 3.59640473e-04 ** NO ** 2nd-Deriv -1.70980364e-04 ** NO ** 3rd-Deriv 9.28756805e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [2.06500,14.71765] at 1266 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaEu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaEu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaEu.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaEu.dat") ==> Suspected discontinuity encountered at r=1.46849990e+01 (|T^5| = 5.47981186e+00) ----------------------------------------------------------------------------------------------------- DIMER Ba--F ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.71999493e+00 -1.74507680e+00 32 64 none Cutoff separation: 9.69300001e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.05537958e-03 ** NO ** 2nd-Deriv -7.61861519e-04 ** NO ** 3rd-Deriv 6.27975939e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.36000,9.69300] at 834 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaF.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaF.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaF.dat") ==> Suspected discontinuity encountered at r=1.37999747e+00 (|T^5| = 1.57752675e+00) ==> Suspected discontinuity encountered at r=1.38999747e+00 (|T^5| = 1.37589147e+00) ==> Suspected discontinuity encountered at r=1.39999747e+00 (|T^5| = 1.20112524e+00) ==> Suspected discontinuity encountered at r=1.40999747e+00 (|T^5| = 1.04961888e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaF.dat") ==> Suspected discontinuity encountered at r=1.37999747e+00 (|T^5| = 2.16458842e+01) ==> Suspected discontinuity encountered at r=1.38999747e+00 (|T^5| = 1.87638886e+01) ==> Suspected discontinuity encountered at r=1.39999747e+00 (|T^5| = 1.62584992e+01) ==> Suspected discontinuity encountered at r=1.40999747e+00 (|T^5| = 1.40892460e+01) ==> Suspected discontinuity encountered at r=1.41999747e+00 (|T^5| = 1.22665651e+01) ==> Suspected discontinuity encountered at r=1.42999747e+00 (|T^5| = 1.06418555e+01) ==> Suspected discontinuity encountered at r=1.43999747e+00 (|T^5| = 9.26881951e+00) ==> Suspected discontinuity encountered at r=1.44999747e+00 (|T^5| = 8.07374075e+00) ==> Suspected discontinuity encountered at r=1.45999747e+00 (|T^5| = 7.04210070e+00) ==> Suspected discontinuity encountered at r=1.46999747e+00 (|T^5| = 6.14053021e+00) ==> Suspected discontinuity encountered at r=1.47999747e+00 (|T^5| = 5.36886508e+00) ==> Suspected discontinuity encountered at r=1.48999747e+00 (|T^5| = 4.68716038e+00) ==> Suspected discontinuity encountered at r=1.49999747e+00 (|T^5| = 4.11116627e+00) ==> Suspected discontinuity encountered at r=1.50999747e+00 (|T^5| = 3.59205721e+00) ==> Suspected discontinuity encountered at r=1.51999747e+00 (|T^5| = 3.15714931e+00) ==> Suspected discontinuity encountered at r=1.52999747e+00 (|T^5| = 2.76035676e+00) ==> Suspected discontinuity encountered at r=1.53999747e+00 (|T^5| = 2.43105073e+00) ==> Suspected discontinuity encountered at r=1.54999747e+00 (|T^5| = 2.13807791e+00) ==> Suspected discontinuity encountered at r=1.55999747e+00 (|T^5| = 1.87085532e+00) ==> Suspected discontinuity encountered at r=1.56999747e+00 (|T^5| = 1.65943937e+00) ==> Suspected discontinuity encountered at r=1.57999747e+00 (|T^5| = 1.45113551e+00) ==> Suspected discontinuity encountered at r=1.58999747e+00 (|T^5| = 1.28778065e+00) ==> Suspected discontinuity encountered at r=1.59999747e+00 (|T^5| = 1.13075637e+00) ==> Suspected discontinuity encountered at r=9.65999747e+00 (|T^5| = 1.25276746e+01) ----------------------------------------------------------------------------------------------------- DIMER Ba--Fe ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.46999601e+00 -1.49866807e+00 33 66 none Cutoff separation: 1.23656950e+01 -2.54586803e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.54586803e-12 yes 1st-Deriv 7.10465428e-04 ** NO ** 2nd-Deriv -4.02013438e-04 ** NO ** 3rd-Deriv 2.59905986e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.73500,12.36569] at 1064 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaFe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaFe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaFe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaFe.dat") ==> Suspected discontinuity encountered at r=1.75499801e+00 (|T^5| = 2.86809881e+00) ==> Suspected discontinuity encountered at r=1.76499801e+00 (|T^5| = 2.55314417e+00) ==> Suspected discontinuity encountered at r=1.77499801e+00 (|T^5| = 2.28745229e+00) ==> Suspected discontinuity encountered at r=1.78499801e+00 (|T^5| = 2.03369161e+00) ==> Suspected discontinuity encountered at r=1.79499801e+00 (|T^5| = 1.82637147e+00) ==> Suspected discontinuity encountered at r=1.80499801e+00 (|T^5| = 1.63519336e+00) ==> Suspected discontinuity encountered at r=1.81499801e+00 (|T^5| = 1.46520814e+00) ==> Suspected discontinuity encountered at r=1.82499801e+00 (|T^5| = 1.30876906e+00) ==> Suspected discontinuity encountered at r=1.83499801e+00 (|T^5| = 1.17530159e+00) ==> Suspected discontinuity encountered at r=1.84499801e+00 (|T^5| = 1.05726148e+00) ==> Suspected discontinuity encountered at r=1.23349980e+01 (|T^5| = 3.40103006e+00) ----------------------------------------------------------------------------------------------------- DIMER Ba--Fl ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.57999730e+00 -1.21078600e+00 33 66 none Cutoff separation: 1.27577000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 5.56352591e-04 ** NO ** 2nd-Deriv -3.05142148e-04 ** NO ** 3rd-Deriv 1.91152763e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.79000,12.75770] at 1097 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaFl.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaFl.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaFl.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaFl.dat") ==> Suspected discontinuity encountered at r=1.80999865e+00 (|T^5| = 1.80754763e+00) ==> Suspected discontinuity encountered at r=1.81999865e+00 (|T^5| = 1.63621192e+00) ==> Suspected discontinuity encountered at r=1.82999865e+00 (|T^5| = 1.46048745e+00) ==> Suspected discontinuity encountered at r=1.83999865e+00 (|T^5| = 1.29645304e+00) ==> Suspected discontinuity encountered at r=1.84999865e+00 (|T^5| = 1.19191973e+00) ==> Suspected discontinuity encountered at r=1.85999865e+00 (|T^5| = 1.03510879e+00) ----------------------------------------------------------------------------------------------------- DIMER Ba--Fm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.81999651e+00 -1.12286434e+00 35 70 none Cutoff separation: 1.36129500e+01 -2.25499957e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.25499957e-13 yes 1st-Deriv 4.83540327e-04 ** NO ** 2nd-Deriv -2.48540176e-04 ** NO ** 3rd-Deriv 1.45961592e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.91000,13.61295] at 1171 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaFm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaFm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaFm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaFm.dat") ==> Suspected discontinuity encountered at r=1.92999826e+00 (|T^5| = 1.01791281e+00) ==> Suspected discontinuity encountered at r=1.35799983e+01 (|T^5| = 6.72281400e+00) ----------------------------------------------------------------------------------------------------- DIMER Ba--Fr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.74999561e+00 -8.43248089e-01 36 73 none Cutoff separation: 1.69271000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.92031694e-04 ** NO ** 2nd-Deriv -1.20716522e-04 ** NO ** 3rd-Deriv 5.69997651e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [2.37500,16.92710] at 1456 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaFr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaFr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaFr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaFr.dat") ==> Suspected discontinuity encountered at r=1.68949978e+01 (|T^5| = 3.06634785e+00) ----------------------------------------------------------------------------------------------------- DIMER Ba--Ga ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.36999587e+00 -1.42057516e+00 33 66 none Cutoff separation: 1.20093350e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 6.93427195e-04 ** NO ** 2nd-Deriv -4.04031605e-04 ** NO ** 3rd-Deriv 2.68859493e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.68500,12.00934] at 1033 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaGa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaGa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaGa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaGa.dat") ==> Suspected discontinuity encountered at r=1.70499793e+00 (|T^5| = 3.45246252e+00) ==> Suspected discontinuity encountered at r=1.71499793e+00 (|T^5| = 2.98899455e+00) ==> Suspected discontinuity encountered at r=1.72499793e+00 (|T^5| = 2.67943619e+00) ==> Suspected discontinuity encountered at r=1.73499793e+00 (|T^5| = 2.41116947e+00) ==> Suspected discontinuity encountered at r=1.74499793e+00 (|T^5| = 2.15415493e+00) ==> Suspected discontinuity encountered at r=1.75499793e+00 (|T^5| = 1.89249293e+00) ==> Suspected discontinuity encountered at r=1.76499793e+00 (|T^5| = 1.71559712e+00) ==> Suspected discontinuity encountered at r=1.77499793e+00 (|T^5| = 1.51506882e+00) ==> Suspected discontinuity encountered at r=1.78499793e+00 (|T^5| = 1.36923125e+00) ==> Suspected discontinuity encountered at r=1.79499793e+00 (|T^5| = 1.21644915e+00) ==> Suspected discontinuity encountered at r=1.80499793e+00 (|T^5| = 1.08173227e+00) ----------------------------------------------------------------------------------------------------- DIMER Ba--Gd ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.10999581e+00 -1.99533919e+00 34 68 none Cutoff separation: 1.46464000e+01 -1.66129979e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.66129979e-12 yes 1st-Deriv 7.98623575e-04 ** NO ** 2nd-Deriv -3.81528852e-04 ** NO ** 3rd-Deriv 2.08252748e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [2.05500,14.64640] at 1260 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaGd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaGd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaGd.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaGd.dat") ==> Suspected discontinuity encountered at r=2.07499791e+00 (|T^5| = 1.03237032e+00) ==> Suspected discontinuity encountered at r=1.46149979e+01 (|T^5| = 6.45916134e+00) ----------------------------------------------------------------------------------------------------- DIMER Ba--Ge ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.34999921e+00 -2.26345545e+00 33 66 none Cutoff separation: 1.19380650e+01 -5.31075618e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -5.31075618e-12 yes 1st-Deriv 1.11146543e-03 ** NO ** 2nd-Deriv -6.51445621e-04 ** NO ** 3rd-Deriv 4.36253047e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.67500,11.93806] at 1027 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaGe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaGe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaGe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaGe.dat") ==> Suspected discontinuity encountered at r=1.69499960e+00 (|T^5| = 5.67176370e+00) ==> Suspected discontinuity encountered at r=1.70499960e+00 (|T^5| = 5.12347873e+00) ==> Suspected discontinuity encountered at r=1.71499960e+00 (|T^5| = 4.39934888e+00) ==> Suspected discontinuity encountered at r=1.72499960e+00 (|T^5| = 4.02405509e+00) ==> Suspected discontinuity encountered at r=1.73499960e+00 (|T^5| = 3.55833638e+00) ==> Suspected discontinuity encountered at r=1.74499960e+00 (|T^5| = 3.15529503e+00) ==> Suspected discontinuity encountered at r=1.75499960e+00 (|T^5| = 2.87923315e+00) ==> Suspected discontinuity encountered at r=1.76499960e+00 (|T^5| = 2.48861954e+00) ==> Suspected discontinuity encountered at r=1.77499960e+00 (|T^5| = 2.27489285e+00) ==> Suspected discontinuity encountered at r=1.78499960e+00 (|T^5| = 2.02282414e+00) ==> Suspected discontinuity encountered at r=1.79499960e+00 (|T^5| = 1.79608563e+00) ==> Suspected discontinuity encountered at r=1.80499960e+00 (|T^5| = 1.63155135e+00) ==> Suspected discontinuity encountered at r=1.81499960e+00 (|T^5| = 1.43363492e+00) ==> Suspected discontinuity encountered at r=1.82499960e+00 (|T^5| = 1.30807697e+00) ==> Suspected discontinuity encountered at r=1.83499960e+00 (|T^5| = 1.16061654e+00) ==> Suspected discontinuity encountered at r=1.84499960e+00 (|T^5| = 1.04283066e+00) ==> Suspected discontinuity encountered at r=1.19049996e+01 (|T^5| = 1.36726141e+01) ----------------------------------------------------------------------------------------------------- DIMER Ba--H ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.45999737e+00 -2.91399834e+00 32 64 none Cutoff separation: 8.76646500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.94858264e-03 ** NO ** 2nd-Deriv -1.55536312e-03 ** NO ** 3rd-Deriv 1.41786897e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.23000,8.76647] at 754 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaH.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaH.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaH.dat") ==> Suspected discontinuity encountered at r=1.24999868e+00 (|T^5| = 5.13750092e+00) ==> Suspected discontinuity encountered at r=1.25999868e+00 (|T^5| = 4.41785748e+00) ==> Suspected discontinuity encountered at r=1.26999868e+00 (|T^5| = 3.80351109e+00) ==> Suspected discontinuity encountered at r=1.27999868e+00 (|T^5| = 3.27840795e+00) ==> Suspected discontinuity encountered at r=1.28999868e+00 (|T^5| = 2.82910514e+00) ==> Suspected discontinuity encountered at r=1.29999868e+00 (|T^5| = 2.44408208e+00) ==> Suspected discontinuity encountered at r=1.30999868e+00 (|T^5| = 2.11386335e+00) ==> Suspected discontinuity encountered at r=1.31999868e+00 (|T^5| = 1.83024273e+00) ==> Suspected discontinuity encountered at r=1.32999868e+00 (|T^5| = 1.58640842e+00) ==> Suspected discontinuity encountered at r=1.33999868e+00 (|T^5| = 1.37650871e+00) ==> Suspected discontinuity encountered at r=1.34999868e+00 (|T^5| = 1.19564235e+00) ==> Suspected discontinuity encountered at r=1.35999868e+00 (|T^5| = 1.03962839e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaH.dat") ==> Suspected discontinuity encountered at r=1.24999868e+00 (|T^5| = 7.78259124e+01) ==> Suspected discontinuity encountered at r=1.25999868e+00 (|T^5| = 6.64331460e+01) ==> Suspected discontinuity encountered at r=1.26999868e+00 (|T^5| = 5.66976512e+01) ==> Suspected discontinuity encountered at r=1.27999868e+00 (|T^5| = 4.85405096e+01) ==> Suspected discontinuity encountered at r=1.28999868e+00 (|T^5| = 4.15358396e+01) ==> Suspected discontinuity encountered at r=1.29999868e+00 (|T^5| = 3.56119625e+01) ==> Suspected discontinuity encountered at r=1.30999868e+00 (|T^5| = 3.05718506e+01) ==> Suspected discontinuity encountered at r=1.31999868e+00 (|T^5| = 2.62715775e+01) ==> Suspected discontinuity encountered at r=1.32999868e+00 (|T^5| = 2.25902792e+01) ==> Suspected discontinuity encountered at r=1.33999868e+00 (|T^5| = 1.94694053e+01) ==> Suspected discontinuity encountered at r=1.34999868e+00 (|T^5| = 1.67786710e+01) ==> Suspected discontinuity encountered at r=1.35999868e+00 (|T^5| = 1.44845941e+01) ==> Suspected discontinuity encountered at r=1.36999868e+00 (|T^5| = 1.25152388e+01) ==> Suspected discontinuity encountered at r=1.37999868e+00 (|T^5| = 1.08274038e+01) ==> Suspected discontinuity encountered at r=1.38999868e+00 (|T^5| = 9.37010192e+00) ==> Suspected discontinuity encountered at r=1.39999868e+00 (|T^5| = 8.12847474e+00) ==> Suspected discontinuity encountered at r=1.40999868e+00 (|T^5| = 7.04776284e+00) ==> Suspected discontinuity encountered at r=1.41999868e+00 (|T^5| = 6.12500675e+00) ==> Suspected discontinuity encountered at r=1.42999868e+00 (|T^5| = 5.32208536e+00) ==> Suspected discontinuity encountered at r=1.43999868e+00 (|T^5| = 4.63112419e+00) ==> Suspected discontinuity encountered at r=1.44999868e+00 (|T^5| = 4.03685418e+00) ==> Suspected discontinuity encountered at r=1.45999868e+00 (|T^5| = 3.51713566e+00) ==> Suspected discontinuity encountered at r=1.46999868e+00 (|T^5| = 3.06933529e+00) ==> Suspected discontinuity encountered at r=1.47999868e+00 (|T^5| = 2.68426138e+00) ==> Suspected discontinuity encountered at r=1.48999868e+00 (|T^5| = 2.34178707e+00) ==> Suspected discontinuity encountered at r=1.49999868e+00 (|T^5| = 2.05330429e+00) ==> Suspected discontinuity encountered at r=1.50999868e+00 (|T^5| = 1.79625874e+00) ==> Suspected discontinuity encountered at r=1.51999868e+00 (|T^5| = 1.57616050e+00) ==> Suspected discontinuity encountered at r=1.52999868e+00 (|T^5| = 1.38086764e+00) ==> Suspected discontinuity encountered at r=1.53999868e+00 (|T^5| = 1.21391149e+00) ==> Suspected discontinuity encountered at r=1.54999868e+00 (|T^5| = 1.06674912e+00) ----------------------------------------------------------------------------------------------------- DIMER Ba--He ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.42999732e+00 -4.22669677e-02 33 66 none Cutoff separation: 8.65955500e+00 -1.94069817e-14 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.94069817e-14 yes 1st-Deriv 2.86127888e-05 ** NO ** 2nd-Deriv -2.31196240e-05 ** NO ** 3rd-Deriv 2.13441780e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.21500,8.65955] at 745 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaHe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaHe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaHe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaHe.dat") ==> Suspected discontinuity encountered at r=1.23499866e+00 (|T^5| = 1.24014174e+00) ==> Suspected discontinuity encountered at r=1.24499866e+00 (|T^5| = 1.05489012e+00) ----------------------------------------------------------------------------------------------------- DIMER Ba--Hf ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.90000000e+00 -2.52451408e+00 35 70 none Cutoff separation: 1.38980500e+01 -2.58153958e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.58153958e-12 yes 1st-Deriv 1.06483350e-03 ** NO ** 2nd-Deriv -5.36097750e-04 ** NO ** 3rd-Deriv 3.08378687e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.95000,13.89805] at 1195 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaHf.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaHf.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaHf.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaHf.dat") ==> Suspected discontinuity encountered at r=1.97000000e+00 (|T^5| = 1.98933436e+00) ==> Suspected discontinuity encountered at r=1.98000000e+00 (|T^5| = 1.76617698e+00) ==> Suspected discontinuity encountered at r=1.99000000e+00 (|T^5| = 1.58323258e+00) ==> Suspected discontinuity encountered at r=2.00000000e+00 (|T^5| = 1.44858017e+00) ==> Suspected discontinuity encountered at r=2.01000000e+00 (|T^5| = 1.30752166e+00) ==> Suspected discontinuity encountered at r=2.02000000e+00 (|T^5| = 1.17777856e+00) ==> Suspected discontinuity encountered at r=2.03000000e+00 (|T^5| = 1.09009346e+00) ----------------------------------------------------------------------------------------------------- DIMER Ba--Hg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.46999601e+00 -2.93459022e-01 33 66 none Cutoff separation: 1.23656950e+01 -6.28078590e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -6.28078590e-13 yes 1st-Deriv 1.39118524e-04 ** NO ** 2nd-Deriv -7.87195462e-05 ** NO ** 3rd-Deriv 5.08930292e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.73500,12.36569] at 1064 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaHg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaHg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaHg.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaHg.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ba--Ho ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.06999688e+00 -1.14391680e+00 34 69 none Cutoff separation: 1.45038500e+01 -2.90323494e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.90323494e-12 yes 1st-Deriv 4.62348180e-04 ** NO ** 2nd-Deriv -2.23049885e-04 ** NO ** 3rd-Deriv 1.22945586e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [2.03500,14.50385] at 1247 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaHo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaHo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaHo.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaHo.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ba--Hs ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.48999829e+00 -2.69716531e+00 33 67 none Cutoff separation: 1.24369650e+01 -2.94118159e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.94118159e-12 yes 1st-Deriv 1.27130957e-03 ** NO ** 2nd-Deriv -7.15242075e-04 ** NO ** 3rd-Deriv 4.59761800e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.74500,12.43696] at 1070 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaHs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaHs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaHs.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaHs.dat") ==> Suspected discontinuity encountered at r=1.76499915e+00 (|T^5| = 4.92019948e+00) ==> Suspected discontinuity encountered at r=1.77499915e+00 (|T^5| = 4.36729296e+00) ==> Suspected discontinuity encountered at r=1.78499915e+00 (|T^5| = 3.96203497e+00) ==> Suspected discontinuity encountered at r=1.79499915e+00 (|T^5| = 3.50716360e+00) ==> Suspected discontinuity encountered at r=1.80499915e+00 (|T^5| = 3.16047915e+00) ==> Suspected discontinuity encountered at r=1.81499915e+00 (|T^5| = 2.81794419e+00) ==> Suspected discontinuity encountered at r=1.82499915e+00 (|T^5| = 2.51714086e+00) ==> Suspected discontinuity encountered at r=1.83499915e+00 (|T^5| = 2.28853964e+00) ==> Suspected discontinuity encountered at r=1.84499915e+00 (|T^5| = 2.01025606e+00) ==> Suspected discontinuity encountered at r=1.85499915e+00 (|T^5| = 1.84889216e+00) ==> Suspected discontinuity encountered at r=1.86499915e+00 (|T^5| = 1.61892474e+00) ==> Suspected discontinuity encountered at r=1.87499915e+00 (|T^5| = 1.48983118e+00) ==> Suspected discontinuity encountered at r=1.88499915e+00 (|T^5| = 1.32626078e+00) ==> Suspected discontinuity encountered at r=1.89499915e+00 (|T^5| = 1.17594164e+00) ==> Suspected discontinuity encountered at r=1.90499915e+00 (|T^5| = 1.09341338e+00) ==> Suspected discontinuity encountered at r=1.24049991e+01 (|T^5| = 1.71158884e+01) ----------------------------------------------------------------------------------------------------- DIMER Ba--I ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.53999836e+00 -1.70854140e+00 33 66 none Cutoff separation: 1.26151450e+01 -3.04968442e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -3.04968442e-12 yes 1st-Deriv 7.93946973e-04 ** NO ** 2nd-Deriv -4.40367643e-04 ** NO ** 3rd-Deriv 2.79072726e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.77000,12.61514] at 1085 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaI.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaI.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaI.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaI.dat") ==> Suspected discontinuity encountered at r=1.78999918e+00 (|T^5| = 2.75701863e+00) ==> Suspected discontinuity encountered at r=1.79999918e+00 (|T^5| = 2.52078506e+00) ==> Suspected discontinuity encountered at r=1.80999918e+00 (|T^5| = 2.22746058e+00) ==> Suspected discontinuity encountered at r=1.81999918e+00 (|T^5| = 2.03391640e+00) ==> Suspected discontinuity encountered at r=1.82999918e+00 (|T^5| = 1.75900826e+00) ==> Suspected discontinuity encountered at r=1.83999918e+00 (|T^5| = 1.65080902e+00) ==> Suspected discontinuity encountered at r=1.84999918e+00 (|T^5| = 1.42136963e+00) ==> Suspected discontinuity encountered at r=1.85999918e+00 (|T^5| = 1.31815992e+00) ==> Suspected discontinuity encountered at r=1.86999918e+00 (|T^5| = 1.15722308e+00) ==> Suspected discontinuity encountered at r=1.87999918e+00 (|T^5| = 1.05602754e+00) ----------------------------------------------------------------------------------------------------- DIMER Ba--In ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.56999615e+00 -1.24035806e+00 33 66 none Cutoff separation: 1.27220500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 5.71540695e-04 ** NO ** 2nd-Deriv -3.14347909e-04 ** NO ** 3rd-Deriv 1.97486196e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.78500,12.72205] at 1094 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaIn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaIn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaIn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaIn.dat") ==> Suspected discontinuity encountered at r=1.80499808e+00 (|T^5| = 1.89915352e+00) ==> Suspected discontinuity encountered at r=1.81499808e+00 (|T^5| = 1.69749166e+00) ==> Suspected discontinuity encountered at r=1.82499808e+00 (|T^5| = 1.53557926e+00) ==> Suspected discontinuity encountered at r=1.83499808e+00 (|T^5| = 1.36653644e+00) ==> Suspected discontinuity encountered at r=1.84499808e+00 (|T^5| = 1.21551027e+00) ==> Suspected discontinuity encountered at r=1.85499808e+00 (|T^5| = 1.12541761e+00) ----------------------------------------------------------------------------------------------------- DIMER Ba--Ir ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.55999502e+00 -2.64985322e+00 33 66 none Cutoff separation: 1.26864000e+01 -5.46637171e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -5.46637171e-12 yes 1st-Deriv 1.22445467e-03 ** NO ** 2nd-Deriv -6.75336870e-04 ** NO ** 3rd-Deriv 4.25575189e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.78000,12.68640] at 1091 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaIr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaIr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaIr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaIr.dat") ==> Suspected discontinuity encountered at r=1.79999751e+00 (|T^5| = 4.14593759e+00) ==> Suspected discontinuity encountered at r=1.80999751e+00 (|T^5| = 3.73383573e+00) ==> Suspected discontinuity encountered at r=1.81999751e+00 (|T^5| = 3.30333770e+00) ==> Suspected discontinuity encountered at r=1.82999751e+00 (|T^5| = 3.01247377e+00) ==> Suspected discontinuity encountered at r=1.83999751e+00 (|T^5| = 2.66639231e+00) ==> Suspected discontinuity encountered at r=1.84999751e+00 (|T^5| = 2.40018361e+00) ==> Suspected discontinuity encountered at r=1.85999751e+00 (|T^5| = 2.15926049e+00) ==> Suspected discontinuity encountered at r=1.86999751e+00 (|T^5| = 1.94283504e+00) ==> Suspected discontinuity encountered at r=1.87999751e+00 (|T^5| = 1.73989186e+00) ==> Suspected discontinuity encountered at r=1.88999751e+00 (|T^5| = 1.56737499e+00) ==> Suspected discontinuity encountered at r=1.89999751e+00 (|T^5| = 1.41909617e+00) ==> Suspected discontinuity encountered at r=1.90999751e+00 (|T^5| = 1.25487072e+00) ==> Suspected discontinuity encountered at r=1.91999751e+00 (|T^5| = 1.16697200e+00) ==> Suspected discontinuity encountered at r=1.92999751e+00 (|T^5| = 1.01286755e+00) ----------------------------------------------------------------------------------------------------- DIMER Ba--K ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.17999815e+00 -1.02292323e+00 34 68 none Cutoff separation: 1.48958500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 4.02564855e-04 ** NO ** 2nd-Deriv -1.89098982e-04 ** NO ** 3rd-Deriv 1.01468469e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [2.09000,14.89585] at 1281 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaK.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaK.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaK.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaK.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ba--Kr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.31000028e+00 -1.81268271e-01 33 66 none Cutoff separation: 1.17955200e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 9.00872895e-05 ** NO ** 2nd-Deriv -5.34412190e-05 ** NO ** 3rd-Deriv 3.62076443e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.65500,11.79552] at 1015 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaKr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaKr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaKr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaKr.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ba--La ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.21999709e+00 -2.17715182e+00 34 68 none Cutoff separation: 1.50384000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 8.48679177e-04 ** NO ** 2nd-Deriv -3.94874201e-04 ** NO ** 3rd-Deriv 2.09908223e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [2.11000,15.03840] at 1293 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaLa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaLa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaLa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaLa.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ba--Li ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.42999707e+00 -1.41085739e+00 33 67 none Cutoff separation: 1.22231500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 6.76638763e-04 ** NO ** 2nd-Deriv -3.87344339e-04 ** NO ** 3rd-Deriv 2.53265530e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.71500,12.22315] at 1051 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaLi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaLi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaLi.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaLi.dat") ==> Suspected discontinuity encountered at r=1.73499854e+00 (|T^5| = 2.93450990e+00) ==> Suspected discontinuity encountered at r=1.74499854e+00 (|T^5| = 2.63099545e+00) ==> Suspected discontinuity encountered at r=1.75499854e+00 (|T^5| = 2.35037269e+00) ==> Suspected discontinuity encountered at r=1.76499854e+00 (|T^5| = 2.09185685e+00) ==> Suspected discontinuity encountered at r=1.77499854e+00 (|T^5| = 1.86527833e+00) ==> Suspected discontinuity encountered at r=1.78499854e+00 (|T^5| = 1.67320712e+00) ==> Suspected discontinuity encountered at r=1.79499854e+00 (|T^5| = 1.49683027e+00) ==> Suspected discontinuity encountered at r=1.80499854e+00 (|T^5| = 1.33389704e+00) ==> Suspected discontinuity encountered at r=1.81499854e+00 (|T^5| = 1.20486096e+00) ==> Suspected discontinuity encountered at r=1.82499854e+00 (|T^5| = 1.06899536e+00) ----------------------------------------------------------------------------------------------------- DIMER Ba--Lr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.75999531e+00 -1.56393849e+00 35 70 none Cutoff separation: 1.33991500e+01 -2.32559393e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.32559393e-12 yes 1st-Deriv 6.84220522e-04 ** NO ** 2nd-Deriv -3.57301631e-04 ** NO ** 3rd-Deriv 2.13182718e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.88000,13.39915] at 1152 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaLr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaLr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaLr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaLr.dat") ==> Suspected discontinuity encountered at r=1.89999765e+00 (|T^5| = 1.59623028e+00) ==> Suspected discontinuity encountered at r=1.90999765e+00 (|T^5| = 1.45776599e+00) ==> Suspected discontinuity encountered at r=1.91999765e+00 (|T^5| = 1.29426620e+00) ==> Suspected discontinuity encountered at r=1.92999765e+00 (|T^5| = 1.17516242e+00) ==> Suspected discontinuity encountered at r=1.93999765e+00 (|T^5| = 1.06655079e+00) ----------------------------------------------------------------------------------------------------- DIMER Ba--Lu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.01999681e+00 -1.64853589e+00 34 69 none Cutoff separation: 1.43256500e+01 -1.60444574e-14 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.60444574e-14 yes 1st-Deriv 6.74598939e-04 ** NO ** 2nd-Deriv -3.29493966e-04 ** NO ** 3rd-Deriv 1.83876982e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [2.01000,14.32565] at 1232 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaLu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaLu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaLu.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaLu.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ba--Lv ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.90000000e+00 -1.80051573e+00 35 70 none Cutoff separation: 1.38980500e+01 -1.84118714e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.84118714e-12 yes 1st-Deriv 7.59452868e-04 ** NO ** 2nd-Deriv -3.82351772e-04 ** NO ** 3rd-Deriv 2.19939624e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.95000,13.89805] at 1195 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaLv.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaLv.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaLv.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaLv.dat") ==> Suspected discontinuity encountered at r=1.97000000e+00 (|T^5| = 1.42471754e+00) ==> Suspected discontinuity encountered at r=1.98000000e+00 (|T^5| = 1.25277648e+00) ==> Suspected discontinuity encountered at r=1.99000000e+00 (|T^5| = 1.13630246e+00) ==> Suspected discontinuity encountered at r=2.00000000e+00 (|T^5| = 1.02663372e+00) ----------------------------------------------------------------------------------------------------- DIMER Ba--Mc ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.76999644e+00 -1.88404787e+00 35 70 none Cutoff separation: 1.34347500e+01 -7.53343351e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -7.53343351e-13 yes 1st-Deriv 8.22098407e-04 ** NO ** 2nd-Deriv -4.28164214e-04 ** NO ** 3rd-Deriv 2.54785682e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.88500,13.43475] at 1155 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaMc.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaMc.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaMc.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaMc.dat") ==> Suspected discontinuity encountered at r=1.90499822e+00 (|T^5| = 1.91111936e+00) ==> Suspected discontinuity encountered at r=1.91499822e+00 (|T^5| = 1.66920417e+00) ==> Suspected discontinuity encountered at r=1.92499822e+00 (|T^5| = 1.57999517e+00) ==> Suspected discontinuity encountered at r=1.93499822e+00 (|T^5| = 1.34876553e+00) ==> Suspected discontinuity encountered at r=1.94499822e+00 (|T^5| = 1.28321368e+00) ==> Suspected discontinuity encountered at r=1.95499822e+00 (|T^5| = 1.10411355e+00) ==> Suspected discontinuity encountered at r=1.96499822e+00 (|T^5| = 1.03845997e+00) ----------------------------------------------------------------------------------------------------- DIMER Ba--Md ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.87999773e+00 -9.43069157e-01 35 70 none Cutoff separation: 1.38267500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.99838665e-04 ** NO ** 2nd-Deriv -2.02344774e-04 ** NO ** 3rd-Deriv 1.16948902e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.94000,13.82675] at 1189 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaMd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaMd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaMd.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaMd.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ba--Mg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.55999502e+00 -3.86015978e-01 33 66 none Cutoff separation: 1.26864000e+01 -7.96310825e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -7.96310825e-13 yes 1st-Deriv 1.78371792e-04 ** NO ** 2nd-Deriv -9.83793445e-05 ** NO ** 3rd-Deriv 6.19954424e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.78000,12.68640] at 1091 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaMg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaMg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaMg.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaMg.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ba--Mn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.53999836e+00 -1.06656585e+00 33 67 none Cutoff separation: 1.26151450e+01 -1.53451210e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.53451210e-12 yes 1st-Deriv 4.95625525e-04 ** NO ** 2nd-Deriv -2.74901790e-04 ** NO ** 3rd-Deriv 1.74212598e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.77000,12.61514] at 1085 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaMn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaMn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaMn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaMn.dat") ==> Suspected discontinuity encountered at r=1.78999918e+00 (|T^5| = 1.76000028e+00) ==> Suspected discontinuity encountered at r=1.79999918e+00 (|T^5| = 1.53924660e+00) ==> Suspected discontinuity encountered at r=1.80999918e+00 (|T^5| = 1.42724484e+00) ==> Suspected discontinuity encountered at r=1.81999918e+00 (|T^5| = 1.22604837e+00) ==> Suspected discontinuity encountered at r=1.82999918e+00 (|T^5| = 1.13860262e+00) ==> Suspected discontinuity encountered at r=1.83999918e+00 (|T^5| = 1.00344958e+00) ----------------------------------------------------------------------------------------------------- DIMER Ba--Mo ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.68999858e+00 -2.91305459e+00 34 68 none Cutoff separation: 1.31497000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.29863812e-03 ** NO ** 2nd-Deriv -6.91027175e-04 ** NO ** 3rd-Deriv 4.19988578e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.84500,13.14970] at 1131 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaMo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaMo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaMo.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaMo.dat") ==> Suspected discontinuity encountered at r=1.86499929e+00 (|T^5| = 3.41996913e+00) ==> Suspected discontinuity encountered at r=1.87499929e+00 (|T^5| = 3.12656951e+00) ==> Suspected discontinuity encountered at r=1.88499929e+00 (|T^5| = 2.82229670e+00) ==> Suspected discontinuity encountered at r=1.89499929e+00 (|T^5| = 2.47480979e+00) ==> Suspected discontinuity encountered at r=1.90499929e+00 (|T^5| = 2.29228023e+00) ==> Suspected discontinuity encountered at r=1.91499929e+00 (|T^5| = 2.01752283e+00) ==> Suspected discontinuity encountered at r=1.92499929e+00 (|T^5| = 1.86387578e+00) ==> Suspected discontinuity encountered at r=1.93499929e+00 (|T^5| = 1.63910156e+00) ==> Suspected discontinuity encountered at r=1.94499929e+00 (|T^5| = 1.49729048e+00) ==> Suspected discontinuity encountered at r=1.95499929e+00 (|T^5| = 1.36045631e+00) ==> Suspected discontinuity encountered at r=1.96499929e+00 (|T^5| = 1.20945074e+00) ==> Suspected discontinuity encountered at r=1.97499929e+00 (|T^5| = 1.10463056e+00) ==> Suspected discontinuity encountered at r=1.98499929e+00 (|T^5| = 1.00600261e+00) ----------------------------------------------------------------------------------------------------- DIMER Ba--Mt ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.43999821e+00 -2.51387150e+00 33 66 none Cutoff separation: 1.22587850e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.20213616e-03 ** NO ** 2nd-Deriv -6.86162232e-04 ** NO ** 3rd-Deriv 4.47367836e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.72000,12.25879] at 1054 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaMt.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaMt.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaMt.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaMt.dat") ==> Suspected discontinuity encountered at r=1.73999910e+00 (|T^5| = 5.13844859e+00) ==> Suspected discontinuity encountered at r=1.74999910e+00 (|T^5| = 4.58859995e+00) ==> Suspected discontinuity encountered at r=1.75999910e+00 (|T^5| = 4.10026396e+00) ==> Suspected discontinuity encountered at r=1.76999910e+00 (|T^5| = 3.60105419e+00) ==> Suspected discontinuity encountered at r=1.77999910e+00 (|T^5| = 3.32218233e+00) ==> Suspected discontinuity encountered at r=1.78999910e+00 (|T^5| = 2.86029779e+00) ==> Suspected discontinuity encountered at r=1.79999910e+00 (|T^5| = 2.64916693e+00) ==> Suspected discontinuity encountered at r=1.80999910e+00 (|T^5| = 2.32428297e+00) ==> Suspected discontinuity encountered at r=1.81999910e+00 (|T^5| = 2.08787649e+00) ==> Suspected discontinuity encountered at r=1.82999910e+00 (|T^5| = 1.88008029e+00) ==> Suspected discontinuity encountered at r=1.83999910e+00 (|T^5| = 1.68784025e+00) ==> Suspected discontinuity encountered at r=1.84999910e+00 (|T^5| = 1.50047032e+00) ==> Suspected discontinuity encountered at r=1.85999910e+00 (|T^5| = 1.36536773e+00) ==> Suspected discontinuity encountered at r=1.86999910e+00 (|T^5| = 1.21595478e+00) ==> Suspected discontinuity encountered at r=1.87999910e+00 (|T^5| = 1.09555931e+00) ----------------------------------------------------------------------------------------------------- DIMER Ba--N ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.85999962e+00 -4.30070136e+00 34 68 none Cutoff separation: 1.01919000e+01 -1.75676513e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.75676513e-11 yes 1st-Deriv 2.47367376e-03 ** NO ** 2nd-Deriv -1.69825702e-03 ** NO ** 3rd-Deriv 1.33211748e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.43000,10.19190] at 877 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaN.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaN.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaN.dat") ==> Suspected discontinuity encountered at r=1.44999981e+00 (|T^5| = 2.78134394e+00) ==> Suspected discontinuity encountered at r=1.45999981e+00 (|T^5| = 2.44166343e+00) ==> Suspected discontinuity encountered at r=1.46999981e+00 (|T^5| = 2.14551498e+00) ==> Suspected discontinuity encountered at r=1.47999981e+00 (|T^5| = 1.88678314e+00) ==> Suspected discontinuity encountered at r=1.48999981e+00 (|T^5| = 1.66080251e+00) ==> Suspected discontinuity encountered at r=1.49999981e+00 (|T^5| = 1.46306077e+00) ==> Suspected discontinuity encountered at r=1.50999981e+00 (|T^5| = 1.28994877e+00) ==> Suspected discontinuity encountered at r=1.51999981e+00 (|T^5| = 1.13830295e+00) ==> Suspected discontinuity encountered at r=1.52999981e+00 (|T^5| = 1.00525964e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaN.dat") ==> Suspected discontinuity encountered at r=1.44999981e+00 (|T^5| = 3.63952017e+01) ==> Suspected discontinuity encountered at r=1.45999981e+00 (|T^5| = 3.16924727e+01) ==> Suspected discontinuity encountered at r=1.46999981e+00 (|T^5| = 2.76406583e+01) ==> Suspected discontinuity encountered at r=1.47999981e+00 (|T^5| = 2.41601276e+01) ==> Suspected discontinuity encountered at r=1.48999981e+00 (|T^5| = 2.11030730e+01) ==> Suspected discontinuity encountered at r=1.49999981e+00 (|T^5| = 1.85341187e+01) ==> Suspected discontinuity encountered at r=1.50999981e+00 (|T^5| = 1.61351950e+01) ==> Suspected discontinuity encountered at r=1.51999981e+00 (|T^5| = 1.42281372e+01) ==> Suspected discontinuity encountered at r=1.52999981e+00 (|T^5| = 1.24344886e+01) ==> Suspected discontinuity encountered at r=1.53999981e+00 (|T^5| = 1.09424044e+01) ==> Suspected discontinuity encountered at r=1.54999981e+00 (|T^5| = 9.61145053e+00) ==> Suspected discontinuity encountered at r=1.55999981e+00 (|T^5| = 8.44302406e+00) ==> Suspected discontinuity encountered at r=1.56999981e+00 (|T^5| = 7.45519850e+00) ==> Suspected discontinuity encountered at r=1.57999981e+00 (|T^5| = 6.54963121e+00) ==> Suspected discontinuity encountered at r=1.58999981e+00 (|T^5| = 5.77791056e+00) ==> Suspected discontinuity encountered at r=1.59999981e+00 (|T^5| = 5.10738905e+00) ==> Suspected discontinuity encountered at r=1.60999981e+00 (|T^5| = 4.49488363e+00) ==> Suspected discontinuity encountered at r=1.61999981e+00 (|T^5| = 4.00251129e+00) ==> Suspected discontinuity encountered at r=1.62999981e+00 (|T^5| = 3.49384410e+00) ==> Suspected discontinuity encountered at r=1.63999981e+00 (|T^5| = 3.13640780e+00) ==> Suspected discontinuity encountered at r=1.64999981e+00 (|T^5| = 2.75168314e+00) ==> Suspected discontinuity encountered at r=1.65999981e+00 (|T^5| = 2.45446140e+00) ==> Suspected discontinuity encountered at r=1.66999981e+00 (|T^5| = 2.16004182e+00) ==> Suspected discontinuity encountered at r=1.67999981e+00 (|T^5| = 1.93837539e+00) ==> Suspected discontinuity encountered at r=1.68999981e+00 (|T^5| = 1.70208919e+00) ==> Suspected discontinuity encountered at r=1.69999981e+00 (|T^5| = 1.52180588e+00) ==> Suspected discontinuity encountered at r=1.70999981e+00 (|T^5| = 1.37620607e+00) ==> Suspected discontinuity encountered at r=1.71999981e+00 (|T^5| = 1.17788697e+00) ==> Suspected discontinuity encountered at r=1.72999981e+00 (|T^5| = 1.07815233e+00) ==> Suspected discontinuity encountered at r=1.01599998e+01 (|T^5| = 4.00686519e+01) ----------------------------------------------------------------------------------------------------- DIMER Ba--Na ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.80999538e+00 -1.18198287e+00 35 70 none Cutoff separation: 1.35773000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 5.10337284e-04 ** NO ** 2nd-Deriv -2.63012697e-04 ** NO ** 3rd-Deriv 1.54836194e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.90500,13.57730] at 1168 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaNa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaNa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaNa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaNa.dat") ==> Suspected discontinuity encountered at r=1.92499769e+00 (|T^5| = 1.12804452e+00) ==> Suspected discontinuity encountered at r=1.35449977e+01 (|T^5| = 7.33718963e+00) ----------------------------------------------------------------------------------------------------- DIMER Ba--Nb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.78999872e+00 -3.16370156e+00 35 70 none Cutoff separation: 1.35060500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.37317120e-03 ** NO ** 2nd-Deriv -7.11405800e-04 ** NO ** 3rd-Deriv 4.20979851e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.89500,13.50605] at 1162 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaNb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaNb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaNb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaNb.dat") ==> Suspected discontinuity encountered at r=1.91499936e+00 (|T^5| = 3.07534647e+00) ==> Suspected discontinuity encountered at r=1.92499936e+00 (|T^5| = 2.71314956e+00) ==> Suspected discontinuity encountered at r=1.93499936e+00 (|T^5| = 2.52809137e+00) ==> Suspected discontinuity encountered at r=1.94499936e+00 (|T^5| = 2.20775977e+00) ==> Suspected discontinuity encountered at r=1.95499936e+00 (|T^5| = 2.02397719e+00) ==> Suspected discontinuity encountered at r=1.96499936e+00 (|T^5| = 1.84209491e+00) ==> Suspected discontinuity encountered at r=1.97499936e+00 (|T^5| = 1.63126453e+00) ==> Suspected discontinuity encountered at r=1.98499936e+00 (|T^5| = 1.51091237e+00) ==> Suspected discontinuity encountered at r=1.99499936e+00 (|T^5| = 1.32375946e+00) ==> Suspected discontinuity encountered at r=2.00499936e+00 (|T^5| = 1.25399194e+00) ==> Suspected discontinuity encountered at r=2.01499936e+00 (|T^5| = 1.07206766e+00) ==> Suspected discontinuity encountered at r=2.02499936e+00 (|T^5| = 1.01901587e+00) ==> Suspected discontinuity encountered at r=1.34749994e+01 (|T^5| = 9.04112870e+00) ----------------------------------------------------------------------------------------------------- DIMER Ba--Nd ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.15999589e+00 -1.24667971e+00 34 69 none Cutoff separation: 1.48246000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 4.92974653e-04 ** NO ** 2nd-Deriv -2.32685326e-04 ** NO ** 3rd-Deriv 1.25429241e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [2.08000,14.82460] at 1275 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaNd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaNd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaNd.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaNd.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ba--Ne ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.72999607e+00 -8.31622874e-02 32 64 none Cutoff separation: 9.72863501e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 5.01104381e-05 ** NO ** 2nd-Deriv -3.60416314e-05 ** NO ** 3rd-Deriv 2.95955564e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.36500,9.72864] at 837 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaNe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaNe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaNe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaNe.dat") ==> Suspected discontinuity encountered at r=1.38499804e+00 (|T^5| = 1.00324234e+00) ----------------------------------------------------------------------------------------------------- DIMER Ba--Nh ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.50999495e+00 -9.92417673e-01 33 66 none Cutoff separation: 1.25082400e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 4.65107384e-04 ** NO ** 2nd-Deriv -2.60184367e-04 ** NO ** 3rd-Deriv 1.66241727e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.75500,12.50824] at 1076 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaNh.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaNh.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaNh.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaNh.dat") ==> Suspected discontinuity encountered at r=1.77499747e+00 (|T^5| = 1.71323776e+00) ==> Suspected discontinuity encountered at r=1.78499747e+00 (|T^5| = 1.56493101e+00) ==> Suspected discontinuity encountered at r=1.79499747e+00 (|T^5| = 1.37838170e+00) ==> Suspected discontinuity encountered at r=1.80499747e+00 (|T^5| = 1.24901260e+00) ==> Suspected discontinuity encountered at r=1.81499747e+00 (|T^5| = 1.10311596e+00) ==> Suspected discontinuity encountered at r=1.82499747e+00 (|T^5| = 1.00628648e+00) ==> Suspected discontinuity encountered at r=1.24749975e+01 (|T^5| = 4.87101314e+00) ----------------------------------------------------------------------------------------------------- DIMER Ba--Ni ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.38999814e+00 -1.98397855e+00 33 66 none Cutoff separation: 1.20806100e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 9.62730918e-04 ** NO ** 2nd-Deriv -5.57622952e-04 ** NO ** 3rd-Deriv 3.68900355e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.69500,12.08061] at 1039 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaNi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaNi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaNi.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaNi.dat") ==> Suspected discontinuity encountered at r=1.71499907e+00 (|T^5| = 4.43655560e+00) ==> Suspected discontinuity encountered at r=1.72499907e+00 (|T^5| = 4.07492218e+00) ==> Suspected discontinuity encountered at r=1.73499907e+00 (|T^5| = 3.57306003e+00) ==> Suspected discontinuity encountered at r=1.74499907e+00 (|T^5| = 3.23132242e+00) ==> Suspected discontinuity encountered at r=1.75499907e+00 (|T^5| = 2.87743458e+00) ==> Suspected discontinuity encountered at r=1.76499907e+00 (|T^5| = 2.51149667e+00) ==> Suspected discontinuity encountered at r=1.77499907e+00 (|T^5| = 2.33364853e+00) ==> Suspected discontinuity encountered at r=1.78499907e+00 (|T^5| = 2.00842186e+00) ==> Suspected discontinuity encountered at r=1.79499907e+00 (|T^5| = 1.83521615e+00) ==> Suspected discontinuity encountered at r=1.80499907e+00 (|T^5| = 1.64113316e+00) ==> Suspected discontinuity encountered at r=1.81499907e+00 (|T^5| = 1.45881642e+00) ==> Suspected discontinuity encountered at r=1.82499907e+00 (|T^5| = 1.30536421e+00) ==> Suspected discontinuity encountered at r=1.83499907e+00 (|T^5| = 1.18848679e+00) ==> Suspected discontinuity encountered at r=1.84499907e+00 (|T^5| = 1.04927202e+00) ----------------------------------------------------------------------------------------------------- DIMER Ba--No ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.90999553e+00 -4.71748988e-01 35 70 none Cutoff separation: 1.39337000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.98470790e-04 ** NO ** 2nd-Deriv -9.96672594e-05 ** NO ** 3rd-Deriv 5.71665589e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.95500,13.93370] at 1198 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaNo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaNo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaNo.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaNo.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ba--Np ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.05000021e+00 -2.35199361e+00 34 68 none Cutoff separation: 1.44326000e+01 -5.03785772e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -5.03785772e-12 yes 1st-Deriv 9.55317516e-04 ** NO ** 2nd-Deriv -4.63147492e-04 ** NO ** 3rd-Deriv 2.56548208e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [2.02500,14.43260] at 1241 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaNp.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaNp.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaNp.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaNp.dat") ==> Suspected discontinuity encountered at r=2.04500011e+00 (|T^5| = 1.35596246e+00) ==> Suspected discontinuity encountered at r=2.05500011e+00 (|T^5| = 1.26053666e+00) ==> Suspected discontinuity encountered at r=2.06500011e+00 (|T^5| = 1.09548660e+00) ==> Suspected discontinuity encountered at r=2.07500011e+00 (|T^5| = 1.00558495e+00) ----------------------------------------------------------------------------------------------------- DIMER Ba--O ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.80999956e+00 -3.11789724e+00 34 68 none Cutoff separation: 1.00137250e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.82525188e-03 ** NO ** 2nd-Deriv -1.27550321e-03 ** NO ** 3rd-Deriv 1.01775484e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.40500,10.01373] at 861 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaO.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaO.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaO.dat") ==> Suspected discontinuity encountered at r=1.42499978e+00 (|T^5| = 2.26839529e+00) ==> Suspected discontinuity encountered at r=1.43499978e+00 (|T^5| = 1.98698065e+00) ==> Suspected discontinuity encountered at r=1.44499978e+00 (|T^5| = 1.74192943e+00) ==> Suspected discontinuity encountered at r=1.45499978e+00 (|T^5| = 1.52859502e+00) ==> Suspected discontinuity encountered at r=1.46499978e+00 (|T^5| = 1.34250725e+00) ==> Suspected discontinuity encountered at r=1.47499978e+00 (|T^5| = 1.18017882e+00) ==> Suspected discontinuity encountered at r=1.48499978e+00 (|T^5| = 1.03829613e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaO.dat") ==> Suspected discontinuity encountered at r=1.42499978e+00 (|T^5| = 3.01910719e+01) ==> Suspected discontinuity encountered at r=1.43499978e+00 (|T^5| = 2.61995287e+01) ==> Suspected discontinuity encountered at r=1.44499978e+00 (|T^5| = 2.28680732e+01) ==> Suspected discontinuity encountered at r=1.45499978e+00 (|T^5| = 1.98851306e+01) ==> Suspected discontinuity encountered at r=1.46499978e+00 (|T^5| = 1.73932350e+01) ==> Suspected discontinuity encountered at r=1.47499978e+00 (|T^5| = 1.51246145e+01) ==> Suspected discontinuity encountered at r=1.48499978e+00 (|T^5| = 1.32818895e+01) ==> Suspected discontinuity encountered at r=1.49499978e+00 (|T^5| = 1.15818420e+01) ==> Suspected discontinuity encountered at r=1.50499978e+00 (|T^5| = 1.01349577e+01) ==> Suspected discontinuity encountered at r=1.51499978e+00 (|T^5| = 8.90198563e+00) ==> Suspected discontinuity encountered at r=1.52499978e+00 (|T^5| = 7.79987649e+00) ==> Suspected discontinuity encountered at r=1.53499978e+00 (|T^5| = 6.83704944e+00) ==> Suspected discontinuity encountered at r=1.54499978e+00 (|T^5| = 6.01649055e+00) ==> Suspected discontinuity encountered at r=1.55499978e+00 (|T^5| = 5.29057816e+00) ==> Suspected discontinuity encountered at r=1.56499978e+00 (|T^5| = 4.64450469e+00) ==> Suspected discontinuity encountered at r=1.57499978e+00 (|T^5| = 4.10741348e+00) ==> Suspected discontinuity encountered at r=1.58499978e+00 (|T^5| = 3.59681729e+00) ==> Suspected discontinuity encountered at r=1.59499978e+00 (|T^5| = 3.19750129e+00) ==> Suspected discontinuity encountered at r=1.60499978e+00 (|T^5| = 2.81003346e+00) ==> Suspected discontinuity encountered at r=1.61499978e+00 (|T^5| = 2.47973517e+00) ==> Suspected discontinuity encountered at r=1.62499978e+00 (|T^5| = 2.19617264e+00) ==> Suspected discontinuity encountered at r=1.63499978e+00 (|T^5| = 1.94846801e+00) ==> Suspected discontinuity encountered at r=1.64499978e+00 (|T^5| = 1.71758788e+00) ==> Suspected discontinuity encountered at r=1.65499978e+00 (|T^5| = 1.52209032e+00) ==> Suspected discontinuity encountered at r=1.66499978e+00 (|T^5| = 1.35422345e+00) ==> Suspected discontinuity encountered at r=1.67499978e+00 (|T^5| = 1.20317992e+00) ==> Suspected discontinuity encountered at r=1.68499978e+00 (|T^5| = 1.05857221e+00) ----------------------------------------------------------------------------------------------------- DIMER Ba--Og ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.71999637e+00 -1.91551350e-01 35 70 none Cutoff separation: 1.32566000e+01 -4.95283122e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -4.95283122e-13 yes 1st-Deriv 8.47049136e-05 ** NO ** 2nd-Deriv -4.47087578e-05 ** NO ** 3rd-Deriv 2.69621608e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.86000,13.25660] at 1140 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaOg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaOg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaOg.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaOg.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ba--Os ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.58999843e+00 -2.84306190e+00 33 66 none Cutoff separation: 1.27933500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.30273188e-03 ** NO ** 2nd-Deriv -7.12532863e-04 ** NO ** 3rd-Deriv 4.45077745e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.79500,12.79335] at 1100 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaOs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaOs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaOs.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaOs.dat") ==> Suspected discontinuity encountered at r=1.81499922e+00 (|T^5| = 4.10321806e+00) ==> Suspected discontinuity encountered at r=1.82499922e+00 (|T^5| = 3.82046877e+00) ==> Suspected discontinuity encountered at r=1.83499922e+00 (|T^5| = 3.30924405e+00) ==> Suspected discontinuity encountered at r=1.84499922e+00 (|T^5| = 3.01108826e+00) ==> Suspected discontinuity encountered at r=1.85499922e+00 (|T^5| = 2.72991656e+00) ==> Suspected discontinuity encountered at r=1.86499922e+00 (|T^5| = 2.38066712e+00) ==> Suspected discontinuity encountered at r=1.87499922e+00 (|T^5| = 2.23383152e+00) ==> Suspected discontinuity encountered at r=1.88499922e+00 (|T^5| = 1.91781662e+00) ==> Suspected discontinuity encountered at r=1.89499922e+00 (|T^5| = 1.80274022e+00) ==> Suspected discontinuity encountered at r=1.90499922e+00 (|T^5| = 1.55551882e+00) ==> Suspected discontinuity encountered at r=1.91499922e+00 (|T^5| = 1.45201167e+00) ==> Suspected discontinuity encountered at r=1.92499922e+00 (|T^5| = 1.28306339e+00) ==> Suspected discontinuity encountered at r=1.93499922e+00 (|T^5| = 1.16936078e+00) ==> Suspected discontinuity encountered at r=1.94499922e+00 (|T^5| = 1.04187053e+00) ----------------------------------------------------------------------------------------------------- DIMER Ba--P ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.21999565e+00 -3.08857510e+00 34 68 none Cutoff separation: 1.14747950e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.57786058e-03 ** NO ** 2nd-Deriv -9.62151172e-04 ** NO ** 3rd-Deriv 6.70192393e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.61000,11.47480] at 987 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaP.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaP.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaP.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaP.dat") ==> Suspected discontinuity encountered at r=1.62999783e+00 (|T^5| = 1.05274955e+01) ==> Suspected discontinuity encountered at r=1.63999783e+00 (|T^5| = 9.27225889e+00) ==> Suspected discontinuity encountered at r=1.64999783e+00 (|T^5| = 8.24742126e+00) ==> Suspected discontinuity encountered at r=1.65999783e+00 (|T^5| = 7.26814905e+00) ==> Suspected discontinuity encountered at r=1.66999783e+00 (|T^5| = 6.49200138e+00) ==> Suspected discontinuity encountered at r=1.67999783e+00 (|T^5| = 5.75570610e+00) ==> Suspected discontinuity encountered at r=1.68999783e+00 (|T^5| = 5.06908560e+00) ==> Suspected discontinuity encountered at r=1.69999783e+00 (|T^5| = 4.53546143e+00) ==> Suspected discontinuity encountered at r=1.70999783e+00 (|T^5| = 4.13427518e+00) ==> Suspected discontinuity encountered at r=1.71999783e+00 (|T^5| = 3.45861413e+00) ==> Suspected discontinuity encountered at r=1.72999783e+00 (|T^5| = 3.27193263e+00) ==> Suspected discontinuity encountered at r=1.73999783e+00 (|T^5| = 2.82918952e+00) ==> Suspected discontinuity encountered at r=1.74999783e+00 (|T^5| = 2.55599438e+00) ==> Suspected discontinuity encountered at r=1.75999783e+00 (|T^5| = 2.26255295e+00) ==> Suspected discontinuity encountered at r=1.76999783e+00 (|T^5| = 2.03398767e+00) ==> Suspected discontinuity encountered at r=1.77999783e+00 (|T^5| = 1.81903696e+00) ==> Suspected discontinuity encountered at r=1.78999783e+00 (|T^5| = 1.60231377e+00) ==> Suspected discontinuity encountered at r=1.79999783e+00 (|T^5| = 1.46750259e+00) ==> Suspected discontinuity encountered at r=1.80999783e+00 (|T^5| = 1.28629515e+00) ==> Suspected discontinuity encountered at r=1.81999783e+00 (|T^5| = 1.17319383e+00) ==> Suspected discontinuity encountered at r=1.82999783e+00 (|T^5| = 1.03246844e+00) ----------------------------------------------------------------------------------------------------- DIMER Ba--Pa ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.14999475e+00 -1.48920780e+00 34 68 none Cutoff separation: 1.47889500e+01 -2.00378277e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.00378277e-12 yes 1st-Deriv 5.90299685e-04 ** NO ** 2nd-Deriv -2.79287412e-04 ** NO ** 3rd-Deriv 1.50976121e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [2.07500,14.78895] at 1272 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaPa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaPa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaPa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaPa.dat") ==> Suspected discontinuity encountered at r=1.47549974e+01 (|T^5| = 2.60008286e+00) ----------------------------------------------------------------------------------------------------- DIMER Ba--Pb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.60999509e+00 -1.27628051e+00 33 66 none Cutoff separation: 1.28646000e+01 -1.68089717e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.68089717e-13 yes 1st-Deriv 5.81574221e-04 ** NO ** 2nd-Deriv -3.16318805e-04 ** NO ** 3rd-Deriv 1.96572590e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.80500,12.86460] at 1106 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaPb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaPb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaPb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaPb.dat") ==> Suspected discontinuity encountered at r=1.82499755e+00 (|T^5| = 1.79926518e+00) ==> Suspected discontinuity encountered at r=1.83499755e+00 (|T^5| = 1.60707839e+00) ==> Suspected discontinuity encountered at r=1.84499755e+00 (|T^5| = 1.44559232e+00) ==> Suspected discontinuity encountered at r=1.85499755e+00 (|T^5| = 1.29601315e+00) ==> Suspected discontinuity encountered at r=1.86499755e+00 (|T^5| = 1.17129076e+00) ==> Suspected discontinuity encountered at r=1.87499755e+00 (|T^5| = 1.02759927e+00) ----------------------------------------------------------------------------------------------------- DIMER Ba--Pd ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.53999836e+00 -1.61237688e+00 33 66 none Cutoff separation: 1.26151450e+01 -2.87803418e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.87803418e-12 yes 1st-Deriv 7.49260009e-04 ** NO ** 2nd-Deriv -4.15581739e-04 ** NO ** 3rd-Deriv 2.63365237e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.77000,12.61514] at 1085 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaPd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaPd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaPd.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaPd.dat") ==> Suspected discontinuity encountered at r=1.78999918e+00 (|T^5| = 2.59918945e+00) ==> Suspected discontinuity encountered at r=1.79999918e+00 (|T^5| = 2.37649004e+00) ==> Suspected discontinuity encountered at r=1.80999918e+00 (|T^5| = 2.10723700e+00) ==> Suspected discontinuity encountered at r=1.81999918e+00 (|T^5| = 1.91417743e+00) ==> Suspected discontinuity encountered at r=1.82999918e+00 (|T^5| = 1.66388315e+00) ==> Suspected discontinuity encountered at r=1.83999918e+00 (|T^5| = 1.55572174e+00) ==> Suspected discontinuity encountered at r=1.84999918e+00 (|T^5| = 1.34250391e+00) ==> Suspected discontinuity encountered at r=1.85999918e+00 (|T^5| = 1.24279452e+00) ==> Suspected discontinuity encountered at r=1.86999918e+00 (|T^5| = 1.09377689e+00) ----------------------------------------------------------------------------------------------------- DIMER Ba--Pm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.13999922e+00 -2.47921893e+00 34 69 none Cutoff separation: 1.47533000e+01 -5.26550678e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -5.26550678e-12 yes 1st-Deriv 9.85111923e-04 ** NO ** 2nd-Deriv -4.67210453e-04 ** NO ** 3rd-Deriv 2.53173131e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [2.07000,14.75330] at 1269 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaPm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaPm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaPm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaPm.dat") ==> Suspected discontinuity encountered at r=2.08999961e+00 (|T^5| = 1.25026689e+00) ==> Suspected discontinuity encountered at r=2.09999961e+00 (|T^5| = 1.10235903e+00) ==> Suspected discontinuity encountered at r=1.47199996e+01 (|T^5| = 1.04568823e+01) ----------------------------------------------------------------------------------------------------- DIMER Ba--Po ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.54999950e+00 -1.89791022e+00 33 66 none Cutoff separation: 1.26507850e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 8.79460619e-04 ** NO ** 2nd-Deriv -4.86426949e-04 ** NO ** 3rd-Deriv 3.07334048e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.77500,12.65079] at 1088 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaPo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaPo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaPo.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaPo.dat") ==> Suspected discontinuity encountered at r=1.79499975e+00 (|T^5| = 3.07202034e+00) ==> Suspected discontinuity encountered at r=1.80499975e+00 (|T^5| = 2.69632689e+00) ==> Suspected discontinuity encountered at r=1.81499975e+00 (|T^5| = 2.44566740e+00) ==> Suspected discontinuity encountered at r=1.82499975e+00 (|T^5| = 2.18166089e+00) ==> Suspected discontinuity encountered at r=1.83499975e+00 (|T^5| = 1.95567171e+00) ==> Suspected discontinuity encountered at r=1.84499975e+00 (|T^5| = 1.76504481e+00) ==> Suspected discontinuity encountered at r=1.85499975e+00 (|T^5| = 1.55693133e+00) ==> Suspected discontinuity encountered at r=1.86499975e+00 (|T^5| = 1.44283456e+00) ==> Suspected discontinuity encountered at r=1.87499975e+00 (|T^5| = 1.25206923e+00) ==> Suspected discontinuity encountered at r=1.88499975e+00 (|T^5| = 1.14870501e+00) ==> Suspected discontinuity encountered at r=1.89499975e+00 (|T^5| = 1.03903612e+00) ----------------------------------------------------------------------------------------------------- DIMER Ba--Pr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.17999816e+00 -1.56976284e+00 34 68 none Cutoff separation: 1.48958500e+01 -1.26027444e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.26027444e-12 yes 1st-Deriv 6.17770132e-04 ** NO ** 2nd-Deriv -2.90186875e-04 ** NO ** 3rd-Deriv 1.55742348e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [2.09000,14.89585] at 1281 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaPr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaPr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaPr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaPr.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ba--Pt ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.50999495e+00 -2.44019385e+00 33 66 none Cutoff separation: 1.25082400e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.14362351e-03 ** NO ** 2nd-Deriv -6.39751095e-04 ** NO ** 3rd-Deriv 4.08761402e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.75500,12.50824] at 1076 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaPt.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaPt.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaPt.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaPt.dat") ==> Suspected discontinuity encountered at r=1.77499747e+00 (|T^5| = 4.20356171e+00) ==> Suspected discontinuity encountered at r=1.78499747e+00 (|T^5| = 3.85147942e+00) ==> Suspected discontinuity encountered at r=1.79499747e+00 (|T^5| = 3.38940336e+00) ==> Suspected discontinuity encountered at r=1.80499747e+00 (|T^5| = 3.07266660e+00) ==> Suspected discontinuity encountered at r=1.81499747e+00 (|T^5| = 2.70899623e+00) ==> Suspected discontinuity encountered at r=1.82499747e+00 (|T^5| = 2.47457949e+00) ==> Suspected discontinuity encountered at r=1.83499747e+00 (|T^5| = 2.17856288e+00) ==> Suspected discontinuity encountered at r=1.84499747e+00 (|T^5| = 1.98598479e+00) ==> Suspected discontinuity encountered at r=1.85499747e+00 (|T^5| = 1.74457752e+00) ==> Suspected discontinuity encountered at r=1.86499747e+00 (|T^5| = 1.62407216e+00) ==> Suspected discontinuity encountered at r=1.87499747e+00 (|T^5| = 1.40503534e+00) ==> Suspected discontinuity encountered at r=1.88499747e+00 (|T^5| = 1.28540647e+00) ==> Suspected discontinuity encountered at r=1.89499747e+00 (|T^5| = 1.16365640e+00) ==> Suspected discontinuity encountered at r=1.90499747e+00 (|T^5| = 1.04399041e+00) ==> Suspected discontinuity encountered at r=1.24749975e+01 (|T^5| = 1.19770301e+01) ----------------------------------------------------------------------------------------------------- DIMER Ba--Pu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.01999680e+00 -9.43069157e-01 34 68 none Cutoff separation: 1.43256500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.85914154e-04 ** NO ** 2nd-Deriv -1.88493871e-04 ** NO ** 3rd-Deriv 1.05160624e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [2.01000,14.32565] at 1232 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaPu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaPu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaPu.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaPu.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ba--Ra ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.35999618e+00 -1.80073847e+00 34 68 none Cutoff separation: 1.55373000e+01 -1.76878195e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.76878195e-12 yes 1st-Deriv 6.79409764e-04 ** NO ** 2nd-Deriv -3.05965446e-04 ** NO ** 3rd-Deriv 1.57431296e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [2.18000,15.53730] at 1336 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaRa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaRa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaRa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaRa.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ba--Rb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.34999503e+00 -9.42320057e-01 34 68 none Cutoff separation: 1.55016500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.56351602e-04 ** NO ** 2nd-Deriv -1.60851941e-04 ** NO ** 3rd-Deriv 8.29212944e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [2.17500,15.50165] at 1333 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaRb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaRb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaRb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaRb.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ba--Re ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.65999516e+00 -2.90122211e+00 34 68 none Cutoff separation: 1.30428000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.30395148e-03 ** NO ** 2nd-Deriv -6.99544185e-04 ** NO ** 3rd-Deriv 4.28639011e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.83000,13.04280] at 1122 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaRe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaRe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaRe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaRe.dat") ==> Suspected discontinuity encountered at r=1.84999758e+00 (|T^5| = 3.62792747e+00) ==> Suspected discontinuity encountered at r=1.85999758e+00 (|T^5| = 3.30201459e+00) ==> Suspected discontinuity encountered at r=1.86999758e+00 (|T^5| = 2.99314674e+00) ==> Suspected discontinuity encountered at r=1.87999758e+00 (|T^5| = 2.62052943e+00) ==> Suspected discontinuity encountered at r=1.88999758e+00 (|T^5| = 2.41377510e+00) ==> Suspected discontinuity encountered at r=1.89999758e+00 (|T^5| = 2.15802746e+00) ==> Suspected discontinuity encountered at r=1.90999758e+00 (|T^5| = 1.93014851e+00) ==> Suspected discontinuity encountered at r=1.91999758e+00 (|T^5| = 1.75353400e+00) ==> Suspected discontinuity encountered at r=1.92999758e+00 (|T^5| = 1.58186861e+00) ==> Suspected discontinuity encountered at r=1.93999758e+00 (|T^5| = 1.40978909e+00) ==> Suspected discontinuity encountered at r=1.94999758e+00 (|T^5| = 1.29210391e+00) ==> Suspected discontinuity encountered at r=1.95999758e+00 (|T^5| = 1.15715598e+00) ==> Suspected discontinuity encountered at r=1.96999758e+00 (|T^5| = 1.04793879e+00) ==> Suspected discontinuity encountered at r=1.30099976e+01 (|T^5| = 2.01730363e+01) ----------------------------------------------------------------------------------------------------- DIMER Ba--Rf ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.71999637e+00 -2.39496436e+00 35 70 none Cutoff separation: 1.32566000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.05906434e-03 ** NO ** 2nd-Deriv -5.59000418e-04 ** NO ** 3rd-Deriv 3.37011655e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.86000,13.25660] at 1140 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaRf.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaRf.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaRf.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaRf.dat") ==> Suspected discontinuity encountered at r=1.87999819e+00 (|T^5| = 2.67704926e+00) ==> Suspected discontinuity encountered at r=1.88999819e+00 (|T^5| = 2.41870447e+00) ==> Suspected discontinuity encountered at r=1.89999819e+00 (|T^5| = 2.14592097e+00) ==> Suspected discontinuity encountered at r=1.90999819e+00 (|T^5| = 1.95900696e+00) ==> Suspected discontinuity encountered at r=1.91999819e+00 (|T^5| = 1.73882515e+00) ==> Suspected discontinuity encountered at r=1.92999819e+00 (|T^5| = 1.60257986e+00) ==> Suspected discontinuity encountered at r=1.93999819e+00 (|T^5| = 1.41322222e+00) ==> Suspected discontinuity encountered at r=1.94999819e+00 (|T^5| = 1.28338655e+00) ==> Suspected discontinuity encountered at r=1.95999819e+00 (|T^5| = 1.18095081e+00) ==> Suspected discontinuity encountered at r=1.96999819e+00 (|T^5| = 1.03351070e+00) ----------------------------------------------------------------------------------------------------- DIMER Ba--Rg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.35999473e+00 -1.98373960e+00 33 66 none Cutoff separation: 1.19737000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 9.71205075e-04 ** NO ** 2nd-Deriv -5.67546043e-04 ** NO ** 3rd-Deriv 3.78868606e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.68000,11.97370] at 1030 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaRg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaRg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaRg.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaRg.dat") ==> Suspected discontinuity encountered at r=1.69999737e+00 (|T^5| = 4.85690410e+00) ==> Suspected discontinuity encountered at r=1.70999737e+00 (|T^5| = 4.37039279e+00) ==> Suspected discontinuity encountered at r=1.71999737e+00 (|T^5| = 3.77205581e+00) ==> Suspected discontinuity encountered at r=1.72999737e+00 (|T^5| = 3.45507240e+00) ==> Suspected discontinuity encountered at r=1.73999737e+00 (|T^5| = 3.05039350e+00) ==> Suspected discontinuity encountered at r=1.74999737e+00 (|T^5| = 2.72609542e+00) ==> Suspected discontinuity encountered at r=1.75999737e+00 (|T^5| = 2.43249226e+00) ==> Suspected discontinuity encountered at r=1.76999737e+00 (|T^5| = 2.17486191e+00) ==> Suspected discontinuity encountered at r=1.77999737e+00 (|T^5| = 1.93428473e+00) ==> Suspected discontinuity encountered at r=1.78999737e+00 (|T^5| = 1.73003411e+00) ==> Suspected discontinuity encountered at r=1.79999737e+00 (|T^5| = 1.57094919e+00) ==> Suspected discontinuity encountered at r=1.80999737e+00 (|T^5| = 1.37136928e+00) ==> Suspected discontinuity encountered at r=1.81999737e+00 (|T^5| = 1.25148864e+00) ==> Suspected discontinuity encountered at r=1.82999737e+00 (|T^5| = 1.12646556e+00) ==> Suspected discontinuity encountered at r=1.19399974e+01 (|T^5| = 4.59576531e+00) ----------------------------------------------------------------------------------------------------- DIMER Ba--Rh ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.56999615e+00 -2.13591592e+00 33 66 none Cutoff separation: 1.27220500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 9.84201990e-04 ** NO ** 2nd-Deriv -5.41312002e-04 ** NO ** 3rd-Deriv 3.40074310e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.78500,12.72205] at 1094 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaRh.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaRh.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaRh.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaRh.dat") ==> Suspected discontinuity encountered at r=1.80499808e+00 (|T^5| = 3.26964731e+00) ==> Suspected discontinuity encountered at r=1.81499808e+00 (|T^5| = 2.92460037e+00) ==> Suspected discontinuity encountered at r=1.82499808e+00 (|T^5| = 2.64338402e+00) ==> Suspected discontinuity encountered at r=1.83499808e+00 (|T^5| = 2.35298100e+00) ==> Suspected discontinuity encountered at r=1.84499808e+00 (|T^5| = 2.09250569e+00) ==> Suspected discontinuity encountered at r=1.85499808e+00 (|T^5| = 1.93933597e+00) ==> Suspected discontinuity encountered at r=1.86499808e+00 (|T^5| = 1.66887157e+00) ==> Suspected discontinuity encountered at r=1.87499808e+00 (|T^5| = 1.55303442e+00) ==> Suspected discontinuity encountered at r=1.88499808e+00 (|T^5| = 1.36188333e+00) ==> Suspected discontinuity encountered at r=1.89499808e+00 (|T^5| = 1.26290747e+00) ==> Suspected discontinuity encountered at r=1.90499808e+00 (|T^5| = 1.09168915e+00) ==> Suspected discontinuity encountered at r=1.91499808e+00 (|T^5| = 1.02528648e+00) ----------------------------------------------------------------------------------------------------- DIMER Ba--Rn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.64999964e+00 -2.01912747e-01 34 68 none Cutoff separation: 1.30071500e+01 -3.66249999e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -3.66249999e-13 yes 1st-Deriv 9.09994945e-05 ** NO ** 2nd-Deriv -4.89522865e-05 ** NO ** 3rd-Deriv 3.00874287e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.82500,13.00715] at 1119 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaRn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaRn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaRn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaRn.dat") ==> Suspected discontinuity encountered at r=1.29749998e+01 (|T^5| = 1.27794783e+00) ----------------------------------------------------------------------------------------------------- DIMER Ba--Ru ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.60999509e+00 -1.92872850e+00 33 66 none Cutoff separation: 1.28646000e+01 -2.54018594e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.54018594e-13 yes 1st-Deriv 8.78881067e-04 ** NO ** 2nd-Deriv -4.78024299e-04 ** NO ** 3rd-Deriv 2.97062563e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.80500,12.86460] at 1106 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaRu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaRu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaRu.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaRu.dat") ==> Suspected discontinuity encountered at r=1.82499755e+00 (|T^5| = 2.70707200e+00) ==> Suspected discontinuity encountered at r=1.83499755e+00 (|T^5| = 2.43658879e+00) ==> Suspected discontinuity encountered at r=1.84499755e+00 (|T^5| = 2.18051291e+00) ==> Suspected discontinuity encountered at r=1.85499755e+00 (|T^5| = 1.96083667e+00) ==> Suspected discontinuity encountered at r=1.86499755e+00 (|T^5| = 1.76823902e+00) ==> Suspected discontinuity encountered at r=1.87499755e+00 (|T^5| = 1.55517473e+00) ==> Suspected discontinuity encountered at r=1.88499755e+00 (|T^5| = 1.46455519e+00) ==> Suspected discontinuity encountered at r=1.89499755e+00 (|T^5| = 1.23326460e+00) ==> Suspected discontinuity encountered at r=1.90499755e+00 (|T^5| = 1.19819004e+00) ==> Suspected discontinuity encountered at r=1.91499755e+00 (|T^5| = 1.00103831e+00) ----------------------------------------------------------------------------------------------------- DIMER Ba--S ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.19999899e+00 -2.87843899e+00 34 68 none Cutoff separation: 1.14035250e+01 -2.10784255e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.10784255e-12 yes 1st-Deriv 1.47970655e-03 ** NO ** 2nd-Deriv -9.07930549e-04 ** NO ** 3rd-Deriv 6.36513705e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.60000,11.40352] at 981 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaS.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaS.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaS.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaS.dat") ==> Suspected discontinuity encountered at r=1.61999949e+00 (|T^5| = 1.03008944e+01) ==> Suspected discontinuity encountered at r=1.62999949e+00 (|T^5| = 9.03649377e+00) ==> Suspected discontinuity encountered at r=1.63999949e+00 (|T^5| = 8.08808576e+00) ==> Suspected discontinuity encountered at r=1.64999949e+00 (|T^5| = 7.05581889e+00) ==> Suspected discontinuity encountered at r=1.65999949e+00 (|T^5| = 6.36186937e+00) ==> Suspected discontinuity encountered at r=1.66999949e+00 (|T^5| = 5.57476750e+00) ==> Suspected discontinuity encountered at r=1.67999949e+00 (|T^5| = 4.95542958e+00) ==> Suspected discontinuity encountered at r=1.68999949e+00 (|T^5| = 4.43174338e+00) ==> Suspected discontinuity encountered at r=1.69999949e+00 (|T^5| = 3.90221490e+00) ==> Suspected discontinuity encountered at r=1.70999949e+00 (|T^5| = 3.56294935e+00) ==> Suspected discontinuity encountered at r=1.71999949e+00 (|T^5| = 3.01622591e+00) ==> Suspected discontinuity encountered at r=1.72999949e+00 (|T^5| = 2.79909141e+00) ==> Suspected discontinuity encountered at r=1.73999949e+00 (|T^5| = 2.46568351e+00) ==> Suspected discontinuity encountered at r=1.74999949e+00 (|T^5| = 2.21793123e+00) ==> Suspected discontinuity encountered at r=1.75999949e+00 (|T^5| = 1.93775534e+00) ==> Suspected discontinuity encountered at r=1.76999949e+00 (|T^5| = 1.77064083e+00) ==> Suspected discontinuity encountered at r=1.77999949e+00 (|T^5| = 1.56164251e+00) ==> Suspected discontinuity encountered at r=1.78999949e+00 (|T^5| = 1.40583244e+00) ==> Suspected discontinuity encountered at r=1.79999949e+00 (|T^5| = 1.24810478e+00) ==> Suspected discontinuity encountered at r=1.80999949e+00 (|T^5| = 1.12655535e+00) ==> Suspected discontinuity encountered at r=1.81999949e+00 (|T^5| = 1.00273451e+00) ==> Suspected discontinuity encountered at r=1.13699995e+01 (|T^5| = 9.33739679e+00) ----------------------------------------------------------------------------------------------------- DIMER Ba--Sb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.53999836e+00 -2.41997523e+00 33 67 none Cutoff separation: 1.26151450e+01 -3.48171795e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -3.48171795e-12 yes 1st-Deriv 1.12454519e-03 ** NO ** 2nd-Deriv -6.23736006e-04 ** NO ** 3rd-Deriv 3.95278146e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.77000,12.61514] at 1085 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaSb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaSb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaSb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaSb.dat") ==> Suspected discontinuity encountered at r=1.78999918e+00 (|T^5| = 3.97975686e+00) ==> Suspected discontinuity encountered at r=1.79999918e+00 (|T^5| = 3.50061530e+00) ==> Suspected discontinuity encountered at r=1.80999918e+00 (|T^5| = 3.23478411e+00) ==> Suspected discontinuity encountered at r=1.81999918e+00 (|T^5| = 2.78146210e+00) ==> Suspected discontinuity encountered at r=1.82999918e+00 (|T^5| = 2.58733916e+00) ==> Suspected discontinuity encountered at r=1.83999918e+00 (|T^5| = 2.27060024e+00) ==> Suspected discontinuity encountered at r=1.84999918e+00 (|T^5| = 2.05633193e+00) ==> Suspected discontinuity encountered at r=1.85999918e+00 (|T^5| = 1.82921799e+00) ==> Suspected discontinuity encountered at r=1.86999918e+00 (|T^5| = 1.67593749e+00) ==> Suspected discontinuity encountered at r=1.87999918e+00 (|T^5| = 1.47055412e+00) ==> Suspected discontinuity encountered at r=1.88999918e+00 (|T^5| = 1.34667613e+00) ==> Suspected discontinuity encountered at r=1.89999918e+00 (|T^5| = 1.19919438e+00) ==> Suspected discontinuity encountered at r=1.90999918e+00 (|T^5| = 1.09530175e+00) ----------------------------------------------------------------------------------------------------- DIMER Ba--Sc ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.84999993e+00 -1.76929322e+00 35 70 none Cutoff separation: 1.37198500e+01 -1.38442643e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.38442643e-12 yes 1st-Deriv 7.55982868e-04 ** NO ** 2nd-Deriv -3.85548252e-04 ** NO ** 3rd-Deriv 2.24658894e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.92500,13.71985] at 1180 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaSc.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaSc.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaSc.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaSc.dat") ==> Suspected discontinuity encountered at r=1.94499996e+00 (|T^5| = 1.51579961e+00) ==> Suspected discontinuity encountered at r=1.95499996e+00 (|T^5| = 1.35863777e+00) ==> Suspected discontinuity encountered at r=1.96499996e+00 (|T^5| = 1.23476118e+00) ==> Suspected discontinuity encountered at r=1.97499996e+00 (|T^5| = 1.12162735e+00) ----------------------------------------------------------------------------------------------------- DIMER Ba--Se ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.34999921e+00 -2.53422656e+00 33 66 none Cutoff separation: 1.19380650e+01 -3.53542412e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -3.53542412e-12 yes 1st-Deriv 1.24442705e-03 ** NO ** 2nd-Deriv -7.29376313e-04 ** NO ** 3rd-Deriv 4.88440833e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.67500,11.93806] at 1027 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaSe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaSe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaSe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaSe.dat") ==> Suspected discontinuity encountered at r=1.69499961e+00 (|T^5| = 6.33194186e+00) ==> Suspected discontinuity encountered at r=1.70499961e+00 (|T^5| = 5.71113018e+00) ==> Suspected discontinuity encountered at r=1.71499961e+00 (|T^5| = 4.97039714e+00) ==> Suspected discontinuity encountered at r=1.72499961e+00 (|T^5| = 4.44855127e+00) ==> Suspected discontinuity encountered at r=1.73499961e+00 (|T^5| = 4.04083002e+00) ==> Suspected discontinuity encountered at r=1.74499961e+00 (|T^5| = 3.51265126e+00) ==> Suspected discontinuity encountered at r=1.75499961e+00 (|T^5| = 3.19824226e+00) ==> Suspected discontinuity encountered at r=1.76499961e+00 (|T^5| = 2.80950777e+00) ==> Suspected discontinuity encountered at r=1.77499961e+00 (|T^5| = 2.56544479e+00) ==> Suspected discontinuity encountered at r=1.78499961e+00 (|T^5| = 2.21668577e+00) ==> Suspected discontinuity encountered at r=1.79499961e+00 (|T^5| = 2.06433256e+00) ==> Suspected discontinuity encountered at r=1.80499961e+00 (|T^5| = 1.77623414e+00) ==> Suspected discontinuity encountered at r=1.81499961e+00 (|T^5| = 1.64650338e+00) ==> Suspected discontinuity encountered at r=1.82499961e+00 (|T^5| = 1.43858556e+00) ==> Suspected discontinuity encountered at r=1.83499961e+00 (|T^5| = 1.31441969e+00) ==> Suspected discontinuity encountered at r=1.84499961e+00 (|T^5| = 1.15688695e+00) ==> Suspected discontinuity encountered at r=1.85499961e+00 (|T^5| = 1.05816876e+00) ==> Suspected discontinuity encountered at r=1.19049996e+01 (|T^5| = 1.53082765e+01) ----------------------------------------------------------------------------------------------------- DIMER Ba--Sg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.57999729e+00 -3.42262250e+00 33 66 none Cutoff separation: 1.27577000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.57268498e-03 ** NO ** 2nd-Deriv -8.62566207e-04 ** NO ** 3rd-Deriv 5.40355636e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.79000,12.75770] at 1097 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaSg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaSg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaSg.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaSg.dat") ==> Suspected discontinuity encountered at r=1.80999864e+00 (|T^5| = 5.05095178e+00) ==> Suspected discontinuity encountered at r=1.81999864e+00 (|T^5| = 4.65358776e+00) ==> Suspected discontinuity encountered at r=1.82999864e+00 (|T^5| = 4.09392355e+00) ==> Suspected discontinuity encountered at r=1.83999864e+00 (|T^5| = 3.73350619e+00) ==> Suspected discontinuity encountered at r=1.84999864e+00 (|T^5| = 3.26984502e+00) ==> Suspected discontinuity encountered at r=1.85999864e+00 (|T^5| = 3.03903931e+00) ==> Suspected discontinuity encountered at r=1.86999864e+00 (|T^5| = 2.62320479e+00) ==> Suspected discontinuity encountered at r=1.87999864e+00 (|T^5| = 2.45793345e+00) ==> Suspected discontinuity encountered at r=1.88999864e+00 (|T^5| = 2.12860630e+00) ==> Suspected discontinuity encountered at r=1.89999864e+00 (|T^5| = 1.96156823e+00) ==> Suspected discontinuity encountered at r=1.90999864e+00 (|T^5| = 1.77423199e+00) ==> Suspected discontinuity encountered at r=1.91999864e+00 (|T^5| = 1.55103467e+00) ==> Suspected discontinuity encountered at r=1.92999864e+00 (|T^5| = 1.45017567e+00) ==> Suspected discontinuity encountered at r=1.93999864e+00 (|T^5| = 1.27192372e+00) ==> Suspected discontinuity encountered at r=1.94999864e+00 (|T^5| = 1.17562892e+00) ==> Suspected discontinuity encountered at r=1.95999864e+00 (|T^5| = 1.02966776e+00) ----------------------------------------------------------------------------------------------------- DIMER Ba--Si ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.26000021e+00 -2.45345024e+00 33 66 none Cutoff separation: 1.16173400e+01 -3.76812210e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -3.76812210e-12 yes 1st-Deriv 1.23802516e-03 ** NO ** 2nd-Deriv -7.45656693e-04 ** NO ** 3rd-Deriv 5.13128887e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.63000,11.61734] at 999 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaSi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaSi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaSi.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaSi.dat") ==> Suspected discontinuity encountered at r=1.65000010e+00 (|T^5| = 7.58328123e+00) ==> Suspected discontinuity encountered at r=1.66000010e+00 (|T^5| = 6.71222337e+00) ==> Suspected discontinuity encountered at r=1.67000010e+00 (|T^5| = 5.97191278e+00) ==> Suspected discontinuity encountered at r=1.68000010e+00 (|T^5| = 5.28664612e+00) ==> Suspected discontinuity encountered at r=1.69000010e+00 (|T^5| = 4.69405186e+00) ==> Suspected discontinuity encountered at r=1.70000010e+00 (|T^5| = 4.17764078e+00) ==> Suspected discontinuity encountered at r=1.71000010e+00 (|T^5| = 3.77953614e+00) ==> Suspected discontinuity encountered at r=1.72000010e+00 (|T^5| = 3.22397845e+00) ==> Suspected discontinuity encountered at r=1.73000010e+00 (|T^5| = 2.99184825e+00) ==> Suspected discontinuity encountered at r=1.74000010e+00 (|T^5| = 2.60462026e+00) ==> Suspected discontinuity encountered at r=1.75000010e+00 (|T^5| = 2.36905976e+00) ==> Suspected discontinuity encountered at r=1.76000010e+00 (|T^5| = 2.07921877e+00) ==> Suspected discontinuity encountered at r=1.77000010e+00 (|T^5| = 1.86991130e+00) ==> Suspected discontinuity encountered at r=1.78000010e+00 (|T^5| = 1.66521328e+00) ==> Suspected discontinuity encountered at r=1.79000010e+00 (|T^5| = 1.50704404e+00) ==> Suspected discontinuity encountered at r=1.80000010e+00 (|T^5| = 1.32363515e+00) ==> Suspected discontinuity encountered at r=1.81000010e+00 (|T^5| = 1.19345112e+00) ==> Suspected discontinuity encountered at r=1.82000010e+00 (|T^5| = 1.08721626e+00) ----------------------------------------------------------------------------------------------------- DIMER Ba--Sm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.12999809e+00 -9.94082176e-01 34 69 none Cutoff separation: 1.47176500e+01 -2.57898260e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.57898260e-12 yes 1st-Deriv 3.95954652e-04 ** NO ** 2nd-Deriv -1.88244860e-04 ** NO ** 3rd-Deriv 1.02253669e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [2.06500,14.71765] at 1266 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaSm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaSm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaSm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaSm.dat") ==> Suspected discontinuity encountered at r=1.46849990e+01 (|T^5| = 6.03312797e+00) ----------------------------------------------------------------------------------------------------- DIMER Ba--Sn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.53999836e+00 -1.89842971e+00 33 66 none Cutoff separation: 1.26151450e+01 -3.38862814e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -3.38862814e-12 yes 1st-Deriv 8.82186712e-04 ** NO ** 2nd-Deriv -4.89310365e-04 ** NO ** 3rd-Deriv 3.10089034e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.77000,12.61514] at 1085 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaSn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaSn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaSn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaSn.dat") ==> Suspected discontinuity encountered at r=1.78999918e+00 (|T^5| = 3.06412328e+00) ==> Suspected discontinuity encountered at r=1.79999918e+00 (|T^5| = 2.79978371e+00) ==> Suspected discontinuity encountered at r=1.80999918e+00 (|T^5| = 2.47497536e+00) ==> Suspected discontinuity encountered at r=1.81999918e+00 (|T^5| = 2.26073299e+00) ==> Suspected discontinuity encountered at r=1.82999918e+00 (|T^5| = 1.95371366e+00) ==> Suspected discontinuity encountered at r=1.83999918e+00 (|T^5| = 1.83517617e+00) ==> Suspected discontinuity encountered at r=1.84999918e+00 (|T^5| = 1.57797304e+00) ==> Suspected discontinuity encountered at r=1.85999918e+00 (|T^5| = 1.46634005e+00) ==> Suspected discontinuity encountered at r=1.86999918e+00 (|T^5| = 1.28403595e+00) ==> Suspected discontinuity encountered at r=1.87999918e+00 (|T^5| = 1.17636830e+00) ==> Suspected discontinuity encountered at r=1.88999918e+00 (|T^5| = 1.04205737e+00) ----------------------------------------------------------------------------------------------------- DIMER Ba--Sr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.10000029e+00 -5.03941550e-01 34 68 none Cutoff separation: 1.46107500e+01 -1.31966486e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.31966486e-12 yes 1st-Deriv 2.02194472e-04 ** NO ** 2nd-Deriv -9.68306655e-05 ** NO ** 3rd-Deriv 5.29827689e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [2.05000,14.61075] at 1257 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaSr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaSr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaSr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaSr.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ba--Ta ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.84999993e+00 -2.75529880e+00 35 70 none Cutoff separation: 1.37198500e+01 -2.15595077e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.15595077e-12 yes 1st-Deriv 1.17728292e-03 ** NO ** 2nd-Deriv -6.00409601e-04 ** NO ** 3rd-Deriv 3.49858561e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.92500,13.71985] at 1180 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaTa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaTa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaTa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaTa.dat") ==> Suspected discontinuity encountered at r=1.94499996e+00 (|T^5| = 2.36674935e+00) ==> Suspected discontinuity encountered at r=1.95499996e+00 (|T^5| = 2.11315789e+00) ==> Suspected discontinuity encountered at r=1.96499996e+00 (|T^5| = 1.92503693e+00) ==> Suspected discontinuity encountered at r=1.97499996e+00 (|T^5| = 1.74386298e+00) ==> Suspected discontinuity encountered at r=1.98499996e+00 (|T^5| = 1.55479564e+00) ==> Suspected discontinuity encountered at r=1.99499996e+00 (|T^5| = 1.42918711e+00) ==> Suspected discontinuity encountered at r=2.00499996e+00 (|T^5| = 1.27860111e+00) ==> Suspected discontinuity encountered at r=2.01499996e+00 (|T^5| = 1.15555321e+00) ==> Suspected discontinuity encountered at r=2.02499996e+00 (|T^5| = 1.07491071e+00) ----------------------------------------------------------------------------------------------------- DIMER Ba--Tb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.08999915e+00 -1.62935249e+00 34 68 none Cutoff separation: 1.45751000e+01 -1.06344707e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.06344707e-12 yes 1st-Deriv 6.55340349e-04 ** NO ** 2nd-Deriv -3.14609268e-04 ** NO ** 3rd-Deriv 1.72565593e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [2.04500,14.57510] at 1254 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaTb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaTb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaTb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaTb.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ba--Tc ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.61999623e+00 -2.53228782e+00 35 70 none Cutoff separation: 1.29002500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.15071615e-03 ** NO ** 2nd-Deriv -6.24168628e-04 ** NO ** 3rd-Deriv 3.86739004e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.81000,12.90025] at 1110 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaTc.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaTc.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaTc.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaTc.dat") ==> Suspected discontinuity encountered at r=1.82999811e+00 (|T^5| = 3.45824405e+00) ==> Suspected discontinuity encountered at r=1.83999811e+00 (|T^5| = 3.13166957e+00) ==> Suspected discontinuity encountered at r=1.84999811e+00 (|T^5| = 2.80440645e+00) ==> Suspected discontinuity encountered at r=1.85999811e+00 (|T^5| = 2.52792663e+00) ==> Suspected discontinuity encountered at r=1.86999811e+00 (|T^5| = 2.26413483e+00) ==> Suspected discontinuity encountered at r=1.87999811e+00 (|T^5| = 2.03172561e+00) ==> Suspected discontinuity encountered at r=1.88999811e+00 (|T^5| = 1.82605773e+00) ==> Suspected discontinuity encountered at r=1.89999811e+00 (|T^5| = 1.65985668e+00) ==> Suspected discontinuity encountered at r=1.90999811e+00 (|T^5| = 1.48409366e+00) ==> Suspected discontinuity encountered at r=1.91999811e+00 (|T^5| = 1.32297022e+00) ==> Suspected discontinuity encountered at r=1.92999811e+00 (|T^5| = 1.22410707e+00) ==> Suspected discontinuity encountered at r=1.93999811e+00 (|T^5| = 1.07510506e+00) ==> Suspected discontinuity encountered at r=1.28699981e+01 (|T^5| = 1.88830181e+00) ----------------------------------------------------------------------------------------------------- DIMER Ba--Te ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.52999722e+00 -2.23373677e+00 33 66 none Cutoff separation: 1.25795100e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.04093926e-03 ** NO ** 2nd-Deriv -5.79004517e-04 ** NO ** 3rd-Deriv 3.67879011e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.76500,12.57951] at 1082 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaTe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaTe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaTe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaTe.dat") ==> Suspected discontinuity encountered at r=1.78499861e+00 (|T^5| = 3.77863392e+00) ==> Suspected discontinuity encountered at r=1.79499861e+00 (|T^5| = 3.32563833e+00) ==> Suspected discontinuity encountered at r=1.80499861e+00 (|T^5| = 2.98758820e+00) ==> Suspected discontinuity encountered at r=1.81499861e+00 (|T^5| = 2.68015212e+00) ==> Suspected discontinuity encountered at r=1.82499861e+00 (|T^5| = 2.41542211e+00) ==> Suspected discontinuity encountered at r=1.83499861e+00 (|T^5| = 2.13677656e+00) ==> Suspected discontinuity encountered at r=1.84499861e+00 (|T^5| = 1.93441242e+00) ==> Suspected discontinuity encountered at r=1.85499861e+00 (|T^5| = 1.73396309e+00) ==> Suspected discontinuity encountered at r=1.86499861e+00 (|T^5| = 1.57148499e+00) ==> Suspected discontinuity encountered at r=1.87499861e+00 (|T^5| = 1.37692601e+00) ==> Suspected discontinuity encountered at r=1.88499861e+00 (|T^5| = 1.27499149e+00) ==> Suspected discontinuity encountered at r=1.89499861e+00 (|T^5| = 1.13276555e+00) ==> Suspected discontinuity encountered at r=1.90499861e+00 (|T^5| = 1.00920564e+00) ----------------------------------------------------------------------------------------------------- DIMER Ba--Th ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.20999595e+00 -2.09433988e+00 34 68 none Cutoff separation: 1.50027500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 8.18340971e-04 ** NO ** 2nd-Deriv -3.81673603e-04 ** NO ** 3rd-Deriv 2.03294374e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [2.10500,15.00275] at 1290 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaTh.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaTh.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaTh.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaTh.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ba--Ti ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.74999979e+00 -1.49604022e+00 35 71 none Cutoff separation: 1.33635000e+01 -1.36872067e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.36872067e-13 yes 1st-Deriv 6.56270001e-04 ** NO ** 2nd-Deriv -3.43620040e-04 ** NO ** 3rd-Deriv 2.05566581e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.87500,13.36350] at 1149 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaTi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaTi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaTi.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaTi.dat") ==> Suspected discontinuity encountered at r=1.89499989e+00 (|T^5| = 1.55354359e+00) ==> Suspected discontinuity encountered at r=1.90499989e+00 (|T^5| = 1.42058963e+00) ==> Suspected discontinuity encountered at r=1.91499989e+00 (|T^5| = 1.27990430e+00) ==> Suspected discontinuity encountered at r=1.92499989e+00 (|T^5| = 1.12844695e+00) ==> Suspected discontinuity encountered at r=1.93499989e+00 (|T^5| = 1.04532789e+00) ----------------------------------------------------------------------------------------------------- DIMER Ba--Tl ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.59999957e+00 -1.04610006e+00 33 66 none Cutoff separation: 1.28289500e+01 -1.62259507e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.62259507e-12 yes 1st-Deriv 4.78017161e-04 ** NO ** 2nd-Deriv -2.60716504e-04 ** NO ** 3rd-Deriv 1.62469429e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.80000,12.82895] at 1103 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaTl.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaTl.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaTl.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaTl.dat") ==> Suspected discontinuity encountered at r=1.81999979e+00 (|T^5| = 1.50603612e+00) ==> Suspected discontinuity encountered at r=1.82999979e+00 (|T^5| = 1.35333166e+00) ==> Suspected discontinuity encountered at r=1.83999979e+00 (|T^5| = 1.19764768e+00) ==> Suspected discontinuity encountered at r=1.84999979e+00 (|T^5| = 1.09482788e+00) ----------------------------------------------------------------------------------------------------- DIMER Ba--Tm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.05000021e+00 -9.94082188e-01 34 68 none Cutoff separation: 1.44326000e+01 -2.12927625e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.12927625e-12 yes 1st-Deriv 4.03769859e-04 ** NO ** 2nd-Deriv -1.95751668e-04 ** NO ** 3rd-Deriv 1.08431419e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [2.02500,14.43260] at 1241 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaTm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaTm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaTm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaTm.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ba--Ts ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.79999986e+00 -1.53768727e+00 35 70 none Cutoff separation: 1.35417000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 6.65656813e-04 ** NO ** 2nd-Deriv -3.43956772e-04 ** NO ** 3rd-Deriv 2.02983769e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.90000,13.54170] at 1165 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaTs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaTs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaTs.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaTs.dat") ==> Suspected discontinuity encountered at r=1.91999993e+00 (|T^5| = 1.41067225e+00) ==> Suspected discontinuity encountered at r=1.92999993e+00 (|T^5| = 1.33789608e+00) ==> Suspected discontinuity encountered at r=1.93999993e+00 (|T^5| = 1.16851215e+00) ==> Suspected discontinuity encountered at r=1.94999993e+00 (|T^5| = 1.08091648e+00) ==> Suspected discontinuity encountered at r=1.35099999e+01 (|T^5| = 7.08158227e+00) ----------------------------------------------------------------------------------------------------- DIMER Ba--U ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.10999581e+00 -1.18270421e+00 34 68 none Cutoff separation: 1.46464000e+01 -9.84707975e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -9.84707975e-13 yes 1st-Deriv 4.73370877e-04 ** NO ** 2nd-Deriv -2.26144899e-04 ** NO ** 3rd-Deriv 1.23438362e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [2.05500,14.64640] at 1260 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaU.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaU.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaU.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaU.dat") ==> Suspected discontinuity encountered at r=1.46149979e+01 (|T^5| = 3.82856074e+00) ----------------------------------------------------------------------------------------------------- DIMER Ba--V ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.67999744e+00 -2.28462783e+00 34 68 none Cutoff separation: 1.31140500e+01 -2.68895149e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.68895149e-12 yes 1st-Deriv 1.02125940e-03 ** NO ** 2nd-Deriv -5.44898211e-04 ** NO ** 3rd-Deriv 3.32179474e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.84000,13.11405] at 1128 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaV.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaV.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaV.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaV.dat") ==> Suspected discontinuity encountered at r=1.85999872e+00 (|T^5| = 2.73666300e+00) ==> Suspected discontinuity encountered at r=1.86999872e+00 (|T^5| = 2.52519663e+00) ==> Suspected discontinuity encountered at r=1.87999872e+00 (|T^5| = 2.21243148e+00) ==> Suspected discontinuity encountered at r=1.88999872e+00 (|T^5| = 2.02578627e+00) ==> Suspected discontinuity encountered at r=1.89999872e+00 (|T^5| = 1.80653387e+00) ==> Suspected discontinuity encountered at r=1.90999872e+00 (|T^5| = 1.62441204e+00) ==> Suspected discontinuity encountered at r=1.91999872e+00 (|T^5| = 1.49452558e+00) ==> Suspected discontinuity encountered at r=1.92999872e+00 (|T^5| = 1.29241343e+00) ==> Suspected discontinuity encountered at r=1.93999872e+00 (|T^5| = 1.22193519e+00) ==> Suspected discontinuity encountered at r=1.94999872e+00 (|T^5| = 1.06125216e+00) ==> Suspected discontinuity encountered at r=1.30799987e+01 (|T^5| = 2.02688819e+00) ----------------------------------------------------------------------------------------------------- DIMER Ba--W ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.76999645e+00 -3.60776084e+00 35 71 none Cutoff separation: 1.34347500e+01 -3.78836762e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -3.78836762e-12 yes 1st-Deriv 1.57423518e-03 ** NO ** 2nd-Deriv -8.19891103e-04 ** NO ** 3rd-Deriv 4.87888774e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.88500,13.43475] at 1155 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaW.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaW.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaW.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaW.dat") ==> Suspected discontinuity encountered at r=1.90499823e+00 (|T^5| = 3.53533595e+00) ==> Suspected discontinuity encountered at r=1.91499823e+00 (|T^5| = 3.35724905e+00) ==> Suspected discontinuity encountered at r=1.92499823e+00 (|T^5| = 2.88951333e+00) ==> Suspected discontinuity encountered at r=1.93499823e+00 (|T^5| = 2.67464446e+00) ==> Suspected discontinuity encountered at r=1.94499823e+00 (|T^5| = 2.38848839e+00) ==> Suspected discontinuity encountered at r=1.95499823e+00 (|T^5| = 2.18959833e+00) ==> Suspected discontinuity encountered at r=1.96499823e+00 (|T^5| = 1.90255266e+00) ==> Suspected discontinuity encountered at r=1.97499823e+00 (|T^5| = 1.82083861e+00) ==> Suspected discontinuity encountered at r=1.98499823e+00 (|T^5| = 1.56497402e+00) ==> Suspected discontinuity encountered at r=1.99499823e+00 (|T^5| = 1.43694825e+00) ==> Suspected discontinuity encountered at r=2.00499823e+00 (|T^5| = 1.36033376e+00) ==> Suspected discontinuity encountered at r=2.01499823e+00 (|T^5| = 1.10090591e+00) ==> Suspected discontinuity encountered at r=2.02499823e+00 (|T^5| = 1.13829489e+00) ----------------------------------------------------------------------------------------------------- DIMER Ba--Xe ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.54999950e+00 -2.12834722e-01 33 66 none Cutoff separation: 1.26507850e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 9.86241365e-05 ** NO ** 2nd-Deriv -5.45487050e-05 ** NO ** 3rd-Deriv 3.44649373e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.77500,12.65079] at 1088 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaXe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaXe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaXe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaXe.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ba--Y ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.05000021e+00 -2.28763883e+00 34 68 none Cutoff separation: 1.44326000e+01 -4.90001312e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -4.90001312e-12 yes 1st-Deriv 9.29178309e-04 ** NO ** 2nd-Deriv -4.50474942e-04 ** NO ** 3rd-Deriv 2.49528587e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [2.02500,14.43260] at 1241 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaY.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaY.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaY.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaY.dat") ==> Suspected discontinuity encountered at r=2.04500011e+00 (|T^5| = 1.30796989e+00) ==> Suspected discontinuity encountered at r=2.05500011e+00 (|T^5| = 1.23370398e+00) ==> Suspected discontinuity encountered at r=2.06500011e+00 (|T^5| = 1.06141791e+00) ----------------------------------------------------------------------------------------------------- DIMER Ba--Yb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.01999681e+00 -4.97267085e-01 34 69 none Cutoff separation: 1.43256500e+01 -4.83966166e-15 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -4.83966166e-15 yes 1st-Deriv 2.03487137e-04 ** NO ** 2nd-Deriv -9.93891033e-05 ** NO ** 3rd-Deriv 5.54649564e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [2.01000,14.32565] at 1232 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaYb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaYb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaYb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaYb.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ba--Zn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.36999587e+00 -6.02683265e-01 33 66 none Cutoff separation: 1.20093350e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.94188564e-04 ** NO ** 2nd-Deriv -1.71411618e-04 ** NO ** 3rd-Deriv 1.14064445e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.68500,12.00934] at 1033 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaZn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaZn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaZn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaZn.dat") ==> Suspected discontinuity encountered at r=1.70499793e+00 (|T^5| = 1.46411922e+00) ==> Suspected discontinuity encountered at r=1.71499793e+00 (|T^5| = 1.26725519e+00) ==> Suspected discontinuity encountered at r=1.72499793e+00 (|T^5| = 1.13862897e+00) ==> Suspected discontinuity encountered at r=1.73499793e+00 (|T^5| = 1.02022899e+00) ----------------------------------------------------------------------------------------------------- DIMER Ba--Zr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.90000000e+00 -2.40572268e+00 35 70 none Cutoff separation: 1.38980500e+01 -2.46006427e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.46006427e-12 yes 1st-Deriv 1.01472759e-03 ** NO ** 2nd-Deriv -5.10871587e-04 ** NO ** 3rd-Deriv 2.93867881e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.95000,13.89805] at 1195 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BaZr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BaZr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BaZr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BaZr.dat") ==> Suspected discontinuity encountered at r=1.97000000e+00 (|T^5| = 1.89547833e+00) ==> Suspected discontinuity encountered at r=1.98000000e+00 (|T^5| = 1.68267888e+00) ==> Suspected discontinuity encountered at r=1.99000000e+00 (|T^5| = 1.51134658e+00) ==> Suspected discontinuity encountered at r=2.00000000e+00 (|T^5| = 1.37625376e+00) ==> Suspected discontinuity encountered at r=2.01000000e+00 (|T^5| = 1.24930512e+00) ==> Suspected discontinuity encountered at r=2.02000000e+00 (|T^5| = 1.11981837e+00) ==> Suspected discontinuity encountered at r=2.03000000e+00 (|T^5| = 1.04234612e+00) ----------------------------------------------------------------------------------------------------- DIMER Be--Bh ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.37000004e+00 -1.51140462e+00 33 66 none Cutoff separation: 8.44570000e+00 -3.82685984e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -3.82685984e-12 yes 1st-Deriv 1.04909465e-03 ** NO ** 2nd-Deriv -8.69150868e-04 ** NO ** 3rd-Deriv 8.22723244e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.18500,8.44570] at 727 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BeBh.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BeBh.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BeBh.dat") ==> Suspected discontinuity encountered at r=1.20500002e+00 (|T^5| = 3.41093710e+00) ==> Suspected discontinuity encountered at r=1.21500002e+00 (|T^5| = 2.91676482e+00) ==> Suspected discontinuity encountered at r=1.22500002e+00 (|T^5| = 2.49737301e+00) ==> Suspected discontinuity encountered at r=1.23500002e+00 (|T^5| = 2.14095356e+00) ==> Suspected discontinuity encountered at r=1.24500002e+00 (|T^5| = 1.83772120e+00) ==> Suspected discontinuity encountered at r=1.25500002e+00 (|T^5| = 1.57929132e+00) ==> Suspected discontinuity encountered at r=1.26500002e+00 (|T^5| = 1.35887899e+00) ==> Suspected discontinuity encountered at r=1.27500002e+00 (|T^5| = 1.17057736e+00) ==> Suspected discontinuity encountered at r=1.28500002e+00 (|T^5| = 1.00955367e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BeBh.dat") ==> Suspected discontinuity encountered at r=1.20500002e+00 (|T^5| = 5.36035013e+01) ==> Suspected discontinuity encountered at r=1.21500002e+00 (|T^5| = 4.54588311e+01) ==> Suspected discontinuity encountered at r=1.22500002e+00 (|T^5| = 3.86197463e+01) ==> Suspected discontinuity encountered at r=1.23500002e+00 (|T^5| = 3.28363702e+01) ==> Suspected discontinuity encountered at r=1.24500002e+00 (|T^5| = 2.79442002e+01) ==> Suspected discontinuity encountered at r=1.25500002e+00 (|T^5| = 2.38492120e+01) ==> Suspected discontinuity encountered at r=1.26500002e+00 (|T^5| = 2.03473650e+01) ==> Suspected discontinuity encountered at r=1.27500002e+00 (|T^5| = 1.73855328e+01) ==> Suspected discontinuity encountered at r=1.28500002e+00 (|T^5| = 1.48889951e+01) ==> Suspected discontinuity encountered at r=1.29500002e+00 (|T^5| = 1.27461467e+01) ==> Suspected discontinuity encountered at r=1.30500002e+00 (|T^5| = 1.09472235e+01) ==> Suspected discontinuity encountered at r=1.31500002e+00 (|T^5| = 9.38395079e+00) ==> Suspected discontinuity encountered at r=1.32500002e+00 (|T^5| = 8.08580170e+00) ==> Suspected discontinuity encountered at r=1.33500002e+00 (|T^5| = 6.94588831e+00) ==> Suspected discontinuity encountered at r=1.34500002e+00 (|T^5| = 5.99281388e+00) ==> Suspected discontinuity encountered at r=1.35500002e+00 (|T^5| = 5.17199420e+00) ==> Suspected discontinuity encountered at r=1.36500002e+00 (|T^5| = 4.45716843e+00) ==> Suspected discontinuity encountered at r=1.37500002e+00 (|T^5| = 3.86241213e+00) ==> Suspected discontinuity encountered at r=1.38500002e+00 (|T^5| = 3.33969137e+00) ==> Suspected discontinuity encountered at r=1.39500002e+00 (|T^5| = 2.88902409e+00) ==> Suspected discontinuity encountered at r=1.40500002e+00 (|T^5| = 2.51436719e+00) ==> Suspected discontinuity encountered at r=1.41500002e+00 (|T^5| = 2.17290480e+00) ==> Suspected discontinuity encountered at r=1.42500002e+00 (|T^5| = 1.89531088e+00) ==> Suspected discontinuity encountered at r=1.43500002e+00 (|T^5| = 1.64476043e+00) ==> Suspected discontinuity encountered at r=1.44500002e+00 (|T^5| = 1.43336442e+00) ==> Suspected discontinuity encountered at r=1.45500002e+00 (|T^5| = 1.24954908e+00) ==> Suspected discontinuity encountered at r=1.46500002e+00 (|T^5| = 1.08791101e+00) ==> Suspected discontinuity encountered at r=8.41500002e+00 (|T^5| = 7.76062401e+00) ----------------------------------------------------------------------------------------------------- DIMER Be--Bi ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.44000239e+00 -1.09055908e+00 32 64 none Cutoff separation: 8.69515000e+00 -9.26877932e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -9.26877932e-13 yes 1st-Deriv 7.35266057e-04 ** NO ** 2nd-Deriv -5.91675496e-04 ** NO ** 3rd-Deriv 5.44002340e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.22000,8.69515] at 748 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BeBi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BeBi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BeBi.dat") ==> Suspected discontinuity encountered at r=1.24000119e+00 (|T^5| = 2.02962171e+00) ==> Suspected discontinuity encountered at r=1.25000119e+00 (|T^5| = 1.74317938e+00) ==> Suspected discontinuity encountered at r=1.26000119e+00 (|T^5| = 1.49901158e+00) ==> Suspected discontinuity encountered at r=1.27000119e+00 (|T^5| = 1.29053410e+00) ==> Suspected discontinuity encountered at r=1.28000119e+00 (|T^5| = 1.11239471e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BeBi.dat") ==> Suspected discontinuity encountered at r=1.24000119e+00 (|T^5| = 3.10022794e+01) ==> Suspected discontinuity encountered at r=1.25000119e+00 (|T^5| = 2.64091041e+01) ==> Suspected discontinuity encountered at r=1.26000119e+00 (|T^5| = 2.25404741e+01) ==> Suspected discontinuity encountered at r=1.27000119e+00 (|T^5| = 1.92433962e+01) ==> Suspected discontinuity encountered at r=1.28000119e+00 (|T^5| = 1.64592090e+01) ==> Suspected discontinuity encountered at r=1.29000119e+00 (|T^5| = 1.41033817e+01) ==> Suspected discontinuity encountered at r=1.30000119e+00 (|T^5| = 1.20797307e+01) ==> Suspected discontinuity encountered at r=1.31000119e+00 (|T^5| = 1.03729479e+01) ==> Suspected discontinuity encountered at r=1.32000119e+00 (|T^5| = 8.91509089e+00) ==> Suspected discontinuity encountered at r=1.33000119e+00 (|T^5| = 7.66430322e+00) ==> Suspected discontinuity encountered at r=1.34000119e+00 (|T^5| = 6.60622483e+00) ==> Suspected discontinuity encountered at r=1.35000119e+00 (|T^5| = 5.69397538e+00) ==> Suspected discontinuity encountered at r=1.36000119e+00 (|T^5| = 4.91344928e+00) ==> Suspected discontinuity encountered at r=1.37000119e+00 (|T^5| = 4.24630007e+00) ==> Suspected discontinuity encountered at r=1.38000119e+00 (|T^5| = 3.67517822e+00) ==> Suspected discontinuity encountered at r=1.39000119e+00 (|T^5| = 3.17906639e+00) ==> Suspected discontinuity encountered at r=1.40000119e+00 (|T^5| = 2.75624604e+00) ==> Suspected discontinuity encountered at r=1.41000119e+00 (|T^5| = 2.39349686e+00) ==> Suspected discontinuity encountered at r=1.42000119e+00 (|T^5| = 2.07691156e+00) ==> Suspected discontinuity encountered at r=1.43000119e+00 (|T^5| = 1.80629759e+00) ==> Suspected discontinuity encountered at r=1.44000119e+00 (|T^5| = 1.57092626e+00) ==> Suspected discontinuity encountered at r=1.45000119e+00 (|T^5| = 1.37022049e+00) ==> Suspected discontinuity encountered at r=1.46000119e+00 (|T^5| = 1.19292221e+00) ==> Suspected discontinuity encountered at r=1.47000119e+00 (|T^5| = 1.04171330e+00) ----------------------------------------------------------------------------------------------------- DIMER Be--Bk ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.64000267e+00 -8.48818491e-01 32 64 none Cutoff separation: 9.40790000e+00 -2.25092004e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -2.25092004e-12 yes 1st-Deriv 5.28914587e-04 ** NO ** 2nd-Deriv -3.93377033e-04 ** NO ** 3rd-Deriv 3.34280123e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.32000,9.40790] at 809 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BeBk.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BeBk.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BeBk.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BeBk.dat") ==> Suspected discontinuity encountered at r=1.34000134e+00 (|T^5| = 1.32330073e+01) ==> Suspected discontinuity encountered at r=1.35000134e+00 (|T^5| = 1.14051916e+01) ==> Suspected discontinuity encountered at r=1.36000134e+00 (|T^5| = 9.85384228e+00) ==> Suspected discontinuity encountered at r=1.37000134e+00 (|T^5| = 8.50964206e+00) ==> Suspected discontinuity encountered at r=1.38000134e+00 (|T^5| = 7.35879644e+00) ==> Suspected discontinuity encountered at r=1.39000134e+00 (|T^5| = 6.38030369e+00) ==> Suspected discontinuity encountered at r=1.40000134e+00 (|T^5| = 5.51594187e+00) ==> Suspected discontinuity encountered at r=1.41000134e+00 (|T^5| = 4.80455837e+00) ==> Suspected discontinuity encountered at r=1.42000134e+00 (|T^5| = 4.15607942e+00) ==> Suspected discontinuity encountered at r=1.43000134e+00 (|T^5| = 3.62407789e+00) ==> Suspected discontinuity encountered at r=1.44000134e+00 (|T^5| = 3.14746261e+00) ==> Suspected discontinuity encountered at r=1.45000134e+00 (|T^5| = 2.74654373e+00) ==> Suspected discontinuity encountered at r=1.46000134e+00 (|T^5| = 2.39233922e+00) ==> Suspected discontinuity encountered at r=1.47000134e+00 (|T^5| = 2.08702904e+00) ==> Suspected discontinuity encountered at r=1.48000134e+00 (|T^5| = 1.82382870e+00) ==> Suspected discontinuity encountered at r=1.49000134e+00 (|T^5| = 1.59579930e+00) ==> Suspected discontinuity encountered at r=1.50000134e+00 (|T^5| = 1.39528956e+00) ==> Suspected discontinuity encountered at r=1.51000134e+00 (|T^5| = 1.22138931e+00) ==> Suspected discontinuity encountered at r=1.52000134e+00 (|T^5| = 1.07187928e+00) ----------------------------------------------------------------------------------------------------- DIMER Be--Br ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.16000423e+00 -1.06153337e+00 31 62 none Cutoff separation: 7.69736500e+00 -3.83526761e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -3.83526761e-12 yes 1st-Deriv 8.08462826e-04 ** NO ** 2nd-Deriv -7.34909940e-04 ** NO ** 3rd-Deriv 7.63284228e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.08000,7.69736] at 662 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BeBr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BeBr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BeBr.dat") ==> Suspected discontinuity encountered at r=1.10000212e+00 (|T^5| = 4.41965509e+00) ==> Suspected discontinuity encountered at r=1.11000212e+00 (|T^5| = 3.72374492e+00) ==> Suspected discontinuity encountered at r=1.12000212e+00 (|T^5| = 3.14218535e+00) ==> Suspected discontinuity encountered at r=1.13000212e+00 (|T^5| = 2.65543849e+00) ==> Suspected discontinuity encountered at r=1.14000212e+00 (|T^5| = 2.24741999e+00) ==> Suspected discontinuity encountered at r=1.15000212e+00 (|T^5| = 1.90483979e+00) ==> Suspected discontinuity encountered at r=1.16000212e+00 (|T^5| = 1.61678508e+00) ==> Suspected discontinuity encountered at r=1.17000212e+00 (|T^5| = 1.37421913e+00) ==> Suspected discontinuity encountered at r=1.18000212e+00 (|T^5| = 1.16964763e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BeBr.dat") ==> Suspected discontinuity encountered at r=1.10000212e+00 (|T^5| = 7.60671248e+01) ==> Suspected discontinuity encountered at r=1.11000212e+00 (|T^5| = 6.35218174e+01) ==> Suspected discontinuity encountered at r=1.12000212e+00 (|T^5| = 5.31176445e+01) ==> Suspected discontinuity encountered at r=1.13000212e+00 (|T^5| = 4.44975607e+01) ==> Suspected discontinuity encountered at r=1.14000212e+00 (|T^5| = 3.73342722e+01) ==> Suspected discontinuity encountered at r=1.15000212e+00 (|T^5| = 3.13619050e+01) ==> Suspected discontinuity encountered at r=1.16000212e+00 (|T^5| = 2.63998430e+01) ==> Suspected discontinuity encountered at r=1.17000212e+00 (|T^5| = 2.22447859e+01) ==> Suspected discontinuity encountered at r=1.18000212e+00 (|T^5| = 1.87685585e+01) ==> Suspected discontinuity encountered at r=1.19000212e+00 (|T^5| = 1.58724018e+01) ==> Suspected discontinuity encountered at r=1.20000212e+00 (|T^5| = 1.34248353e+01) ==> Suspected discontinuity encountered at r=1.21000212e+00 (|T^5| = 1.13844807e+01) ==> Suspected discontinuity encountered at r=1.22000212e+00 (|T^5| = 9.65603870e+00) ==> Suspected discontinuity encountered at r=1.23000212e+00 (|T^5| = 8.20991828e+00) ==> Suspected discontinuity encountered at r=1.24000212e+00 (|T^5| = 6.98422512e+00) ==> Suspected discontinuity encountered at r=1.25000212e+00 (|T^5| = 5.95013853e+00) ==> Suspected discontinuity encountered at r=1.26000212e+00 (|T^5| = 5.07705105e+00) ==> Suspected discontinuity encountered at r=1.27000212e+00 (|T^5| = 4.33642185e+00) ==> Suspected discontinuity encountered at r=1.28000212e+00 (|T^5| = 3.70830797e+00) ==> Suspected discontinuity encountered at r=1.29000212e+00 (|T^5| = 3.17525780e+00) ==> Suspected discontinuity encountered at r=1.30000212e+00 (|T^5| = 2.72222349e+00) ==> Suspected discontinuity encountered at r=1.31000212e+00 (|T^5| = 2.33597719e+00) ==> Suspected discontinuity encountered at r=1.32000212e+00 (|T^5| = 2.00885922e+00) ==> Suspected discontinuity encountered at r=1.33000212e+00 (|T^5| = 1.72487343e+00) ==> Suspected discontinuity encountered at r=1.34000212e+00 (|T^5| = 1.48894265e+00) ==> Suspected discontinuity encountered at r=1.35000212e+00 (|T^5| = 1.28220539e+00) ==> Suspected discontinuity encountered at r=1.36000212e+00 (|T^5| = 1.10576695e+00) ----------------------------------------------------------------------------------------------------- DIMER Be--C ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.72000472e+00 -1.90846762e+00 30 60 none Cutoff separation: 6.12938000e+00 -4.46937561e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -4.46937561e-12 yes 1st-Deriv 1.82532482e-03 ** NO ** 2nd-Deriv -2.08372191e-03 ** NO ** 3rd-Deriv 2.71779961e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [0.86000,6.12938] at 527 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BeC.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BeC.dat") ==> Suspected discontinuity encountered at r=8.80002360e-01 (|T^5| = 1.72827236e+00) ==> Suspected discontinuity encountered at r=8.90002360e-01 (|T^5| = 1.41138719e+00) ==> Suspected discontinuity encountered at r=9.00002360e-01 (|T^5| = 1.15519855e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BeC.dat") ==> Suspected discontinuity encountered at r=8.80002360e-01 (|T^5| = 3.52018646e+01) ==> Suspected discontinuity encountered at r=8.90002360e-01 (|T^5| = 2.84265302e+01) ==> Suspected discontinuity encountered at r=9.00002360e-01 (|T^5| = 2.30099108e+01) ==> Suspected discontinuity encountered at r=9.10002360e-01 (|T^5| = 1.86686956e+01) ==> Suspected discontinuity encountered at r=9.20002360e-01 (|T^5| = 1.51810168e+01) ==> Suspected discontinuity encountered at r=9.30002360e-01 (|T^5| = 1.23723535e+01) ==> Suspected discontinuity encountered at r=9.40002360e-01 (|T^5| = 1.01052985e+01) ==> Suspected discontinuity encountered at r=9.50002360e-01 (|T^5| = 8.27122873e+00) ==> Suspected discontinuity encountered at r=9.60002360e-01 (|T^5| = 6.78416897e+00) ==> Suspected discontinuity encountered at r=9.70002360e-01 (|T^5| = 5.57583144e+00) ==> Suspected discontinuity encountered at r=9.80002360e-01 (|T^5| = 4.59187231e+00) ==> Suspected discontinuity encountered at r=9.90002360e-01 (|T^5| = 3.78897778e+00) ==> Suspected discontinuity encountered at r=1.00000236e+00 (|T^5| = 3.13245933e+00) ==> Suspected discontinuity encountered at r=1.01000236e+00 (|T^5| = 2.59458060e+00) ==> Suspected discontinuity encountered at r=1.02000236e+00 (|T^5| = 2.15301513e+00) ==> Suspected discontinuity encountered at r=1.03000236e+00 (|T^5| = 1.78984355e+00) ==> Suspected discontinuity encountered at r=1.04000236e+00 (|T^5| = 1.49055126e+00) ==> Suspected discontinuity encountered at r=1.05000236e+00 (|T^5| = 1.24348029e+00) ==> Suspected discontinuity encountered at r=1.06000236e+00 (|T^5| = 1.03912280e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BeC.dat") ==> Suspected discontinuity encountered at r=8.80002360e-01 (|T^5| = 7.56798739e+02) ==> Suspected discontinuity encountered at r=8.90002360e-01 (|T^5| = 6.04319405e+02) ==> Suspected discontinuity encountered at r=9.00002360e-01 (|T^5| = 4.83763293e+02) ==> Suspected discontinuity encountered at r=9.10002360e-01 (|T^5| = 3.88188042e+02) ==> Suspected discontinuity encountered at r=9.20002360e-01 (|T^5| = 3.12275719e+02) ==> Suspected discontinuity encountered at r=9.30002360e-01 (|T^5| = 2.51760196e+02) ==> Suspected discontinuity encountered at r=9.40002360e-01 (|T^5| = 2.03469797e+02) ==> Suspected discontinuity encountered at r=9.50002360e-01 (|T^5| = 1.64784702e+02) ==> Suspected discontinuity encountered at r=9.60002360e-01 (|T^5| = 1.33774614e+02) ==> Suspected discontinuity encountered at r=9.70002360e-01 (|T^5| = 1.08804528e+02) ==> Suspected discontinuity encountered at r=9.80002360e-01 (|T^5| = 8.87072765e+01) ==> Suspected discontinuity encountered at r=9.90002360e-01 (|T^5| = 7.24612430e+01) ==> Suspected discontinuity encountered at r=1.00000236e+00 (|T^5| = 5.93026369e+01) ==> Suspected discontinuity encountered at r=1.01000236e+00 (|T^5| = 4.86486522e+01) ==> Suspected discontinuity encountered at r=1.02000236e+00 (|T^5| = 3.99673859e+01) ==> Suspected discontinuity encountered at r=1.03000236e+00 (|T^5| = 3.29083369e+01) ==> Suspected discontinuity encountered at r=1.04000236e+00 (|T^5| = 2.71446985e+01) ==> Suspected discontinuity encountered at r=1.05000236e+00 (|T^5| = 2.24311409e+01) ==> Suspected discontinuity encountered at r=1.06000236e+00 (|T^5| = 1.85680360e+01) ==> Suspected discontinuity encountered at r=1.07000236e+00 (|T^5| = 1.54011318e+01) ==> Suspected discontinuity encountered at r=1.08000236e+00 (|T^5| = 1.27899893e+01) ==> Suspected discontinuity encountered at r=1.09000236e+00 (|T^5| = 1.06487302e+01) ==> Suspected discontinuity encountered at r=1.10000236e+00 (|T^5| = 8.87096791e+00) ==> Suspected discontinuity encountered at r=1.11000236e+00 (|T^5| = 7.40970046e+00) ==> Suspected discontinuity encountered at r=1.12000236e+00 (|T^5| = 6.19472008e+00) ==> Suspected discontinuity encountered at r=1.13000236e+00 (|T^5| = 5.18906489e+00) ==> Suspected discontinuity encountered at r=1.14000236e+00 (|T^5| = 4.35280819e+00) ==> Suspected discontinuity encountered at r=1.15000236e+00 (|T^5| = 3.65682152e+00) ==> Suspected discontinuity encountered at r=1.16000236e+00 (|T^5| = 3.07675456e+00) ==> Suspected discontinuity encountered at r=1.17000236e+00 (|T^5| = 2.59298963e+00) ==> Suspected discontinuity encountered at r=1.18000236e+00 (|T^5| = 2.18767756e+00) ==> Suspected discontinuity encountered at r=1.19000236e+00 (|T^5| = 1.84908223e+00) ==> Suspected discontinuity encountered at r=1.20000236e+00 (|T^5| = 1.56416431e+00) ==> Suspected discontinuity encountered at r=1.21000236e+00 (|T^5| = 1.32612685e+00) ==> Suspected discontinuity encountered at r=1.22000236e+00 (|T^5| = 1.12470464e+00) ----------------------------------------------------------------------------------------------------- DIMER Be--Ca ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.72000055e+00 -2.75443299e-01 32 65 none Cutoff separation: 9.69299999e+00 -1.37021687e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.37021687e-12 yes 1st-Deriv 1.66583516e-04 ** NO ** 2nd-Deriv -1.20251351e-04 ** NO ** 3rd-Deriv 9.91804349e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.36000,9.69300] at 834 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BeCa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BeCa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BeCa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BeCa.dat") ==> Suspected discontinuity encountered at r=1.38000028e+00 (|T^5| = 3.41463547e+00) ==> Suspected discontinuity encountered at r=1.39000028e+00 (|T^5| = 2.96105733e+00) ==> Suspected discontinuity encountered at r=1.40000028e+00 (|T^5| = 2.56625739e+00) ==> Suspected discontinuity encountered at r=1.41000028e+00 (|T^5| = 2.22472446e+00) ==> Suspected discontinuity encountered at r=1.42000028e+00 (|T^5| = 1.93573976e+00) ==> Suspected discontinuity encountered at r=1.43000028e+00 (|T^5| = 1.67838371e+00) ==> Suspected discontinuity encountered at r=1.44000028e+00 (|T^5| = 1.46473921e+00) ==> Suspected discontinuity encountered at r=1.45000028e+00 (|T^5| = 1.27469967e+00) ==> Suspected discontinuity encountered at r=1.46000028e+00 (|T^5| = 1.10891302e+00) ==> Suspected discontinuity encountered at r=9.66000028e+00 (|T^5| = 1.98444280e+00) ----------------------------------------------------------------------------------------------------- DIMER Be--Cd ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.40000345e+00 -1.46912620e-01 33 66 none Cutoff separation: 8.55265000e+00 -2.99498355e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -2.99498355e-13 yes 1st-Deriv 1.00697516e-04 ** NO ** 2nd-Deriv -8.23823563e-05 ** NO ** 3rd-Deriv 7.70065649e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.20000,8.55265] at 736 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BeCd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BeCd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BeCd.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BeCd.dat") ==> Suspected discontinuity encountered at r=1.22000173e+00 (|T^5| = 4.73680759e+00) ==> Suspected discontinuity encountered at r=1.23000173e+00 (|T^5| = 4.02243776e+00) ==> Suspected discontinuity encountered at r=1.24000173e+00 (|T^5| = 3.42674876e+00) ==> Suspected discontinuity encountered at r=1.25000173e+00 (|T^5| = 2.91633731e+00) ==> Suspected discontinuity encountered at r=1.26000173e+00 (|T^5| = 2.48999721e+00) ==> Suspected discontinuity encountered at r=1.27000173e+00 (|T^5| = 2.12554742e+00) ==> Suspected discontinuity encountered at r=1.28000173e+00 (|T^5| = 1.81978781e+00) ==> Suspected discontinuity encountered at r=1.29000173e+00 (|T^5| = 1.55535263e+00) ==> Suspected discontinuity encountered at r=1.30000173e+00 (|T^5| = 1.33690729e+00) ==> Suspected discontinuity encountered at r=1.31000173e+00 (|T^5| = 1.14394504e+00) ==> Suspected discontinuity encountered at r=8.52000173e+00 (|T^5| = 1.68851524e+00) ----------------------------------------------------------------------------------------------------- DIMER Be--Ce ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.00000432e+00 -1.21228416e+00 34 68 none Cutoff separation: 1.06908000e+01 -5.85612006e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -5.85612006e-12 yes 1st-Deriv 6.64748908e-04 ** NO ** 2nd-Deriv -4.35074446e-04 ** NO ** 3rd-Deriv 3.25347596e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.50000,10.69080] at 920 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BeCe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BeCe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BeCe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BeCe.dat") ==> Suspected discontinuity encountered at r=1.52000216e+00 (|T^5| = 7.08588281e+00) ==> Suspected discontinuity encountered at r=1.53000216e+00 (|T^5| = 6.24300842e+00) ==> Suspected discontinuity encountered at r=1.54000216e+00 (|T^5| = 5.46513066e+00) ==> Suspected discontinuity encountered at r=1.55000216e+00 (|T^5| = 4.80153880e+00) ==> Suspected discontinuity encountered at r=1.56000216e+00 (|T^5| = 4.24035575e+00) ==> Suspected discontinuity encountered at r=1.57000216e+00 (|T^5| = 3.71389956e+00) ==> Suspected discontinuity encountered at r=1.58000216e+00 (|T^5| = 3.28992158e+00) ==> Suspected discontinuity encountered at r=1.59000216e+00 (|T^5| = 2.87791897e+00) ==> Suspected discontinuity encountered at r=1.60000216e+00 (|T^5| = 2.56627821e+00) ==> Suspected discontinuity encountered at r=1.61000216e+00 (|T^5| = 2.24613152e+00) ==> Suspected discontinuity encountered at r=1.62000216e+00 (|T^5| = 1.99241549e+00) ==> Suspected discontinuity encountered at r=1.63000216e+00 (|T^5| = 1.76617864e+00) ==> Suspected discontinuity encountered at r=1.64000216e+00 (|T^5| = 1.55232887e+00) ==> Suspected discontinuity encountered at r=1.65000216e+00 (|T^5| = 1.38970432e+00) ==> Suspected discontinuity encountered at r=1.66000216e+00 (|T^5| = 1.21696519e+00) ==> Suspected discontinuity encountered at r=1.67000216e+00 (|T^5| = 1.09158169e+00) ==> Suspected discontinuity encountered at r=1.06600022e+01 (|T^5| = 4.27273434e+00) ----------------------------------------------------------------------------------------------------- DIMER Be--Cf ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.64000267e+00 -5.95928586e-01 32 64 none Cutoff separation: 9.40790000e+00 -1.58029980e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.58029980e-12 yes 1st-Deriv 3.71334184e-04 ** NO ** 2nd-Deriv -2.76177559e-04 ** NO ** 3rd-Deriv 2.34687490e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.32000,9.40790] at 809 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BeCf.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BeCf.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BeCf.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BeCf.dat") ==> Suspected discontinuity encountered at r=1.34000134e+00 (|T^5| = 9.29034974e+00) ==> Suspected discontinuity encountered at r=1.35000134e+00 (|T^5| = 8.00865971e+00) ==> Suspected discontinuity encountered at r=1.36000134e+00 (|T^5| = 6.91634019e+00) ==> Suspected discontinuity encountered at r=1.37000134e+00 (|T^5| = 5.97564012e+00) ==> Suspected discontinuity encountered at r=1.38000134e+00 (|T^5| = 5.16547569e+00) ==> Suspected discontinuity encountered at r=1.39000134e+00 (|T^5| = 4.47994766e+00) ==> Suspected discontinuity encountered at r=1.40000134e+00 (|T^5| = 3.87258975e+00) ==> Suspected discontinuity encountered at r=1.41000134e+00 (|T^5| = 3.37298765e+00) ==> Suspected discontinuity encountered at r=1.42000134e+00 (|T^5| = 2.91743944e+00) ==> Suspected discontinuity encountered at r=1.43000134e+00 (|T^5| = 2.54513771e+00) ==> Suspected discontinuity encountered at r=1.44000134e+00 (|T^5| = 2.20934266e+00) ==> Suspected discontinuity encountered at r=1.45000134e+00 (|T^5| = 1.92782942e+00) ==> Suspected discontinuity encountered at r=1.46000134e+00 (|T^5| = 1.68068626e+00) ==> Suspected discontinuity encountered at r=1.47000134e+00 (|T^5| = 1.46379899e+00) ==> Suspected discontinuity encountered at r=1.48000134e+00 (|T^5| = 1.28186293e+00) ==> Suspected discontinuity encountered at r=1.49000134e+00 (|T^5| = 1.11945464e+00) ----------------------------------------------------------------------------------------------------- DIMER Be--Cl ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.98000060e+00 -1.60113902e+00 32 64 none Cutoff separation: 7.05591501e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.33027259e-03 ** NO ** 2nd-Deriv -1.31923129e-03 ** NO ** 3rd-Deriv 1.49357604e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [0.99000,7.05592] at 607 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BeCl.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BeCl.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BeCl.dat") ==> Suspected discontinuity encountered at r=1.01000030e+00 (|T^5| = 1.18025274e+01) ==> Suspected discontinuity encountered at r=1.02000030e+00 (|T^5| = 9.79461629e+00) ==> Suspected discontinuity encountered at r=1.03000030e+00 (|T^5| = 8.14305228e+00) ==> Suspected discontinuity encountered at r=1.04000030e+00 (|T^5| = 6.78196087e+00) ==> Suspected discontinuity encountered at r=1.05000030e+00 (|T^5| = 5.65825015e+00) ==> Suspected discontinuity encountered at r=1.06000030e+00 (|T^5| = 4.72877862e+00) ==> Suspected discontinuity encountered at r=1.07000030e+00 (|T^5| = 3.95862169e+00) ==> Suspected discontinuity encountered at r=1.08000030e+00 (|T^5| = 3.31936045e+00) ==> Suspected discontinuity encountered at r=1.09000030e+00 (|T^5| = 2.78780878e+00) ==> Suspected discontinuity encountered at r=1.10000030e+00 (|T^5| = 2.34511185e+00) ==> Suspected discontinuity encountered at r=1.11000030e+00 (|T^5| = 1.97576643e+00) ==> Suspected discontinuity encountered at r=1.12000030e+00 (|T^5| = 1.66714888e+00) ==> Suspected discontinuity encountered at r=1.13000030e+00 (|T^5| = 1.40884549e+00) ==> Suspected discontinuity encountered at r=1.14000030e+00 (|T^5| = 1.19231576e+00) ==> Suspected discontinuity encountered at r=1.15000030e+00 (|T^5| = 1.01053233e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BeCl.dat") ==> Suspected discontinuity encountered at r=1.01000030e+00 (|T^5| = 2.21189779e+02) ==> Suspected discontinuity encountered at r=1.02000030e+00 (|T^5| = 1.81766653e+02) ==> Suspected discontinuity encountered at r=1.03000030e+00 (|T^5| = 1.49654592e+02) ==> Suspected discontinuity encountered at r=1.04000030e+00 (|T^5| = 1.23442046e+02) ==> Suspected discontinuity encountered at r=1.05000030e+00 (|T^5| = 1.02035369e+02) ==> Suspected discontinuity encountered at r=1.06000030e+00 (|T^5| = 8.44448123e+01) ==> Suspected discontinuity encountered at r=1.07000030e+00 (|T^5| = 7.00523806e+01) ==> Suspected discontinuity encountered at r=1.08000030e+00 (|T^5| = 5.82013858e+01) ==> Suspected discontinuity encountered at r=1.09000030e+00 (|T^5| = 4.84201094e+01) ==> Suspected discontinuity encountered at r=1.10000030e+00 (|T^5| = 4.03785003e+01) ==> Suspected discontinuity encountered at r=1.11000030e+00 (|T^5| = 3.37053510e+01) ==> Suspected discontinuity encountered at r=1.12000030e+00 (|T^5| = 2.81910583e+01) ==> Suspected discontinuity encountered at r=1.13000030e+00 (|T^5| = 2.36132595e+01) ==> Suspected discontinuity encountered at r=1.14000030e+00 (|T^5| = 1.98117310e+01) ==> Suspected discontinuity encountered at r=1.15000030e+00 (|T^5| = 1.66417112e+01) ==> Suspected discontinuity encountered at r=1.16000030e+00 (|T^5| = 1.40085981e+01) ==> Suspected discontinuity encountered at r=1.17000030e+00 (|T^5| = 1.18015036e+01) ==> Suspected discontinuity encountered at r=1.18000030e+00 (|T^5| = 9.96294019e+00) ==> Suspected discontinuity encountered at r=1.19000030e+00 (|T^5| = 8.41630700e+00) ==> Suspected discontinuity encountered at r=1.20000030e+00 (|T^5| = 7.12648227e+00) ==> Suspected discontinuity encountered at r=1.21000030e+00 (|T^5| = 6.03742490e+00) ==> Suspected discontinuity encountered at r=1.22000030e+00 (|T^5| = 5.12498493e+00) ==> Suspected discontinuity encountered at r=1.23000030e+00 (|T^5| = 4.35257906e+00) ==> Suspected discontinuity encountered at r=1.24000030e+00 (|T^5| = 3.70720613e+00) ==> Suspected discontinuity encountered at r=1.25000030e+00 (|T^5| = 3.15565542e+00) ==> Suspected discontinuity encountered at r=1.26000030e+00 (|T^5| = 2.69290608e+00) ==> Suspected discontinuity encountered at r=1.27000030e+00 (|T^5| = 2.29949798e+00) ==> Suspected discontinuity encountered at r=1.28000030e+00 (|T^5| = 1.96771173e+00) ==> Suspected discontinuity encountered at r=1.29000030e+00 (|T^5| = 1.68361809e+00) ==> Suspected discontinuity encountered at r=1.30000030e+00 (|T^5| = 1.44368140e+00) ==> Suspected discontinuity encountered at r=1.31000030e+00 (|T^5| = 1.23903405e+00) ==> Suspected discontinuity encountered at r=1.32000030e+00 (|T^5| = 1.06429983e+00) ----------------------------------------------------------------------------------------------------- DIMER Be--Cm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.65000381e+00 -1.03948090e+00 32 64 none Cutoff separation: 9.44355000e+00 -6.92076604e-14 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -6.92076604e-14 yes 1st-Deriv 6.45270590e-04 ** NO ** 2nd-Deriv -4.78104396e-04 ** NO ** 3rd-Deriv 4.04745195e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.32500,9.44355] at 812 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BeCm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BeCm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BeCm.dat") ==> Suspected discontinuity encountered at r=1.34500191e+00 (|T^5| = 1.11788556e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BeCm.dat") ==> Suspected discontinuity encountered at r=1.34500191e+00 (|T^5| = 1.57639226e+01) ==> Suspected discontinuity encountered at r=1.35500191e+00 (|T^5| = 1.35676632e+01) ==> Suspected discontinuity encountered at r=1.36500191e+00 (|T^5| = 1.17366094e+01) ==> Suspected discontinuity encountered at r=1.37500191e+00 (|T^5| = 1.01445981e+01) ==> Suspected discontinuity encountered at r=1.38500191e+00 (|T^5| = 8.77230002e+00) ==> Suspected discontinuity encountered at r=1.39500191e+00 (|T^5| = 7.61068870e+00) ==> Suspected discontinuity encountered at r=1.40500191e+00 (|T^5| = 6.58372778e+00) ==> Suspected discontinuity encountered at r=1.41500191e+00 (|T^5| = 5.73631767e+00) ==> Suspected discontinuity encountered at r=1.42500191e+00 (|T^5| = 4.96689726e+00) ==> Suspected discontinuity encountered at r=1.43500191e+00 (|T^5| = 4.32999817e+00) ==> Suspected discontinuity encountered at r=1.44500191e+00 (|T^5| = 3.76749095e+00) ==> Suspected discontinuity encountered at r=1.45500191e+00 (|T^5| = 3.28522048e+00) ==> Suspected discontinuity encountered at r=1.46500191e+00 (|T^5| = 2.85743246e+00) ==> Suspected discontinuity encountered at r=1.47500191e+00 (|T^5| = 2.50753353e+00) ==> Suspected discontinuity encountered at r=1.48500191e+00 (|T^5| = 2.18214567e+00) ==> Suspected discontinuity encountered at r=1.49500191e+00 (|T^5| = 1.91100492e+00) ==> Suspected discontinuity encountered at r=1.50500191e+00 (|T^5| = 1.67612972e+00) ==> Suspected discontinuity encountered at r=1.51500191e+00 (|T^5| = 1.46270091e+00) ==> Suspected discontinuity encountered at r=1.52500191e+00 (|T^5| = 1.28890706e+00) ==> Suspected discontinuity encountered at r=1.53500191e+00 (|T^5| = 1.12797908e+00) ----------------------------------------------------------------------------------------------------- DIMER Be--Cn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.18000089e+00 -1.52878792e-01 31 62 none Cutoff separation: 7.76863501e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.15363206e-04 ** NO ** 2nd-Deriv -1.03908566e-04 ** NO ** 3rd-Deriv 1.06855960e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.09000,7.76864] at 668 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BeCn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BeCn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BeCn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BeCn.dat") ==> Suspected discontinuity encountered at r=1.11000044e+00 (|T^5| = 1.02184022e+01) ==> Suspected discontinuity encountered at r=1.12000044e+00 (|T^5| = 8.54545196e+00) ==> Suspected discontinuity encountered at r=1.13000044e+00 (|T^5| = 7.15719266e+00) ==> Suspected discontinuity encountered at r=1.14000044e+00 (|T^5| = 6.00696749e+00) ==> Suspected discontinuity encountered at r=1.15000044e+00 (|T^5| = 5.04519719e+00) ==> Suspected discontinuity encountered at r=1.16000044e+00 (|T^5| = 4.24542982e+00) ==> Suspected discontinuity encountered at r=1.17000044e+00 (|T^5| = 3.57995216e+00) ==> Suspected discontinuity encountered at r=1.18000044e+00 (|T^5| = 3.01885499e+00) ==> Suspected discontinuity encountered at r=1.19000044e+00 (|T^5| = 2.55304270e+00) ==> Suspected discontinuity encountered at r=1.20000044e+00 (|T^5| = 2.16028613e+00) ==> Suspected discontinuity encountered at r=1.21000044e+00 (|T^5| = 1.83060078e+00) ==> Suspected discontinuity encountered at r=1.22000044e+00 (|T^5| = 1.55427335e+00) ==> Suspected discontinuity encountered at r=1.23000044e+00 (|T^5| = 1.31998398e+00) ==> Suspected discontinuity encountered at r=1.24000044e+00 (|T^5| = 1.12401082e+00) ----------------------------------------------------------------------------------------------------- DIMER Be--Co ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.21999983e+00 -8.54759347e-01 31 62 none Cutoff separation: 7.91118000e+00 -4.67356622e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -4.67356622e-13 yes 1st-Deriv 6.33382407e-04 ** NO ** 2nd-Deriv -5.60197129e-04 ** NO ** 3rd-Deriv 5.66100924e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.11000,7.91118] at 681 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BeCo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BeCo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BeCo.dat") ==> Suspected discontinuity encountered at r=1.12999991e+00 (|T^5| = 2.97105885e+00) ==> Suspected discontinuity encountered at r=1.13999991e+00 (|T^5| = 2.51456330e+00) ==> Suspected discontinuity encountered at r=1.14999991e+00 (|T^5| = 2.13128646e+00) ==> Suspected discontinuity encountered at r=1.15999991e+00 (|T^5| = 1.80899800e+00) ==> Suspected discontinuity encountered at r=1.16999991e+00 (|T^5| = 1.53761296e+00) ==> Suspected discontinuity encountered at r=1.17999991e+00 (|T^5| = 1.30872362e+00) ==> Suspected discontinuity encountered at r=1.18999991e+00 (|T^5| = 1.11543212e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BeCo.dat") ==> Suspected discontinuity encountered at r=1.12999991e+00 (|T^5| = 4.97747491e+01) ==> Suspected discontinuity encountered at r=1.13999991e+00 (|T^5| = 4.17732053e+01) ==> Suspected discontinuity encountered at r=1.14999991e+00 (|T^5| = 3.50928360e+01) ==> Suspected discontinuity encountered at r=1.15999991e+00 (|T^5| = 2.95261258e+01) ==> Suspected discontinuity encountered at r=1.16999991e+00 (|T^5| = 2.48966241e+01) ==> Suspected discontinuity encountered at r=1.17999991e+00 (|T^5| = 2.09985316e+01) ==> Suspected discontinuity encountered at r=1.18999991e+00 (|T^5| = 1.77535405e+01) ==> Suspected discontinuity encountered at r=1.19999991e+00 (|T^5| = 1.50281523e+01) ==> Suspected discontinuity encountered at r=1.20999991e+00 (|T^5| = 1.27292667e+01) ==> Suspected discontinuity encountered at r=1.21999991e+00 (|T^5| = 1.08100791e+01) ==> Suspected discontinuity encountered at r=1.22999991e+00 (|T^5| = 9.18288015e+00) ==> Suspected discontinuity encountered at r=1.23999991e+00 (|T^5| = 7.81546991e+00) ==> Suspected discontinuity encountered at r=1.24999991e+00 (|T^5| = 6.65831973e+00) ==> Suspected discontinuity encountered at r=1.25999991e+00 (|T^5| = 5.67989637e+00) ==> Suspected discontinuity encountered at r=1.26999991e+00 (|T^5| = 4.85201925e+00) ==> Suspected discontinuity encountered at r=1.27999991e+00 (|T^5| = 4.14950713e+00) ==> Suspected discontinuity encountered at r=1.28999991e+00 (|T^5| = 3.55356514e+00) ==> Suspected discontinuity encountered at r=1.29999991e+00 (|T^5| = 3.04502343e+00) ==> Suspected discontinuity encountered at r=1.30999991e+00 (|T^5| = 2.61521967e+00) ==> Suspected discontinuity encountered at r=1.31999991e+00 (|T^5| = 2.24578573e+00) ==> Suspected discontinuity encountered at r=1.32999991e+00 (|T^5| = 1.93274881e+00) ==> Suspected discontinuity encountered at r=1.33999991e+00 (|T^5| = 1.66425178e+00) ==> Suspected discontinuity encountered at r=1.34999991e+00 (|T^5| = 1.43511042e+00) ==> Suspected discontinuity encountered at r=1.35999991e+00 (|T^5| = 1.23818996e+00) ==> Suspected discontinuity encountered at r=1.36999991e+00 (|T^5| = 1.07056421e+00) ==> Suspected discontinuity encountered at r=7.87999991e+00 (|T^5| = 8.56618272e+00) ----------------------------------------------------------------------------------------------------- DIMER Be--Cr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.35000338e+00 -9.37428966e-01 32 64 none Cutoff separation: 8.37444500e+00 -3.08488803e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -3.08488803e-12 yes 1st-Deriv 6.56221430e-04 ** NO ** 2nd-Deriv -5.48290248e-04 ** NO ** 3rd-Deriv 5.23418095e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.17500,8.37444] at 720 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BeCr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BeCr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BeCr.dat") ==> Suspected discontinuity encountered at r=1.19500169e+00 (|T^5| = 2.23759298e+00) ==> Suspected discontinuity encountered at r=1.20500169e+00 (|T^5| = 1.91090567e+00) ==> Suspected discontinuity encountered at r=1.21500169e+00 (|T^5| = 1.63406420e+00) ==> Suspected discontinuity encountered at r=1.22500169e+00 (|T^5| = 1.39909957e+00) ==> Suspected discontinuity encountered at r=1.23500169e+00 (|T^5| = 1.19943350e+00) ==> Suspected discontinuity encountered at r=1.24500169e+00 (|T^5| = 1.02952443e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BeCr.dat") ==> Suspected discontinuity encountered at r=1.19500169e+00 (|T^5| = 3.54412102e+01) ==> Suspected discontinuity encountered at r=1.20500169e+00 (|T^5| = 3.00492409e+01) ==> Suspected discontinuity encountered at r=1.21500169e+00 (|T^5| = 2.54605989e+01) ==> Suspected discontinuity encountered at r=1.22500169e+00 (|T^5| = 2.16379391e+01) ==> Suspected discontinuity encountered at r=1.23500169e+00 (|T^5| = 1.83884967e+01) ==> Suspected discontinuity encountered at r=1.24500169e+00 (|T^5| = 1.56712421e+01) ==> Suspected discontinuity encountered at r=1.25500169e+00 (|T^5| = 1.33469219e+01) ==> Suspected discontinuity encountered at r=1.26500169e+00 (|T^5| = 1.14038813e+01) ==> Suspected discontinuity encountered at r=1.27500169e+00 (|T^5| = 9.74165193e+00) ==> Suspected discontinuity encountered at r=1.28500169e+00 (|T^5| = 8.33895800e+00) ==> Suspected discontinuity encountered at r=1.29500169e+00 (|T^5| = 7.14478823e+00) ==> Suspected discontinuity encountered at r=1.30500169e+00 (|T^5| = 6.12504607e+00) ==> Suspected discontinuity encountered at r=1.31500169e+00 (|T^5| = 5.26719756e+00) ==> Suspected discontinuity encountered at r=1.32500169e+00 (|T^5| = 4.52033318e+00) ==> Suspected discontinuity encountered at r=1.33500169e+00 (|T^5| = 3.89856319e+00) ==> Suspected discontinuity encountered at r=1.34500169e+00 (|T^5| = 3.35408206e+00) ==> Suspected discontinuity encountered at r=1.35500169e+00 (|T^5| = 2.89665687e+00) ==> Suspected discontinuity encountered at r=1.36500169e+00 (|T^5| = 2.49933031e+00) ==> Suspected discontinuity encountered at r=1.37500169e+00 (|T^5| = 2.16187340e+00) ==> Suspected discontinuity encountered at r=1.38500169e+00 (|T^5| = 1.87229485e+00) ==> Suspected discontinuity encountered at r=1.39500169e+00 (|T^5| = 1.61847330e+00) ==> Suspected discontinuity encountered at r=1.40500169e+00 (|T^5| = 1.40635969e+00) ==> Suspected discontinuity encountered at r=1.41500169e+00 (|T^5| = 1.22084605e+00) ==> Suspected discontinuity encountered at r=1.42500169e+00 (|T^5| = 1.05851410e+00) ----------------------------------------------------------------------------------------------------- DIMER Be--Cs ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.40000489e+00 -4.88104291e-01 33 66 none Cutoff separation: 1.21162000e+01 -7.89334743e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -7.89334743e-13 yes 1st-Deriv 2.36166451e-04 ** NO ** 2nd-Deriv -1.36385410e-04 ** NO ** 3rd-Deriv 8.99903022e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.70000,12.11620] at 1042 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BeCs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BeCs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BeCs.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BeCs.dat") ==> Suspected discontinuity encountered at r=1.72000244e+00 (|T^5| = 1.05186087e+00) ----------------------------------------------------------------------------------------------------- DIMER Be--Cu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.28000103e+00 -1.08128076e+00 31 62 none Cutoff separation: 8.12499500e+00 -1.80978127e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.80978127e-12 yes 1st-Deriv 7.80154072e-04 ** NO ** 2nd-Deriv -6.71851708e-04 ** NO ** 3rd-Deriv 6.61065607e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.14000,8.12499] at 699 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BeCu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BeCu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BeCu.dat") ==> Suspected discontinuity encountered at r=1.16000052e+00 (|T^5| = 3.15198213e+00) ==> Suspected discontinuity encountered at r=1.17000052e+00 (|T^5| = 2.67910112e+00) ==> Suspected discontinuity encountered at r=1.18000052e+00 (|T^5| = 2.28034514e+00) ==> Suspected discontinuity encountered at r=1.19000052e+00 (|T^5| = 1.94354213e+00) ==> Suspected discontinuity encountered at r=1.20000052e+00 (|T^5| = 1.65869991e+00) ==> Suspected discontinuity encountered at r=1.21000052e+00 (|T^5| = 1.41745636e+00) ==> Suspected discontinuity encountered at r=1.22000052e+00 (|T^5| = 1.21286136e+00) ==> Suspected discontinuity encountered at r=1.23000052e+00 (|T^5| = 1.03910558e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BeCu.dat") ==> Suspected discontinuity encountered at r=1.16000052e+00 (|T^5| = 5.14285651e+01) ==> Suspected discontinuity encountered at r=1.17000052e+00 (|T^5| = 4.33792631e+01) ==> Suspected discontinuity encountered at r=1.18000052e+00 (|T^5| = 3.65872032e+01) ==> Suspected discontinuity encountered at r=1.19000052e+00 (|T^5| = 3.09287781e+01) ==> Suspected discontinuity encountered at r=1.20000052e+00 (|T^5| = 2.61881813e+01) ==> Suspected discontinuity encountered at r=1.21000052e+00 (|T^5| = 2.21783367e+01) ==> Suspected discontinuity encountered at r=1.22000052e+00 (|T^5| = 1.88322205e+01) ==> Suspected discontinuity encountered at r=1.23000052e+00 (|T^5| = 1.60052330e+01) ==> Suspected discontinuity encountered at r=1.24000052e+00 (|T^5| = 1.36114835e+01) ==> Suspected discontinuity encountered at r=1.25000052e+00 (|T^5| = 1.16049832e+01) ==> Suspected discontinuity encountered at r=1.26000052e+00 (|T^5| = 9.89359520e+00) ==> Suspected discontinuity encountered at r=1.27000052e+00 (|T^5| = 8.46048000e+00) ==> Suspected discontinuity encountered at r=1.28000052e+00 (|T^5| = 7.22348859e+00) ==> Suspected discontinuity encountered at r=1.29000052e+00 (|T^5| = 6.19581990e+00) ==> Suspected discontinuity encountered at r=1.30000052e+00 (|T^5| = 5.30421193e+00) ==> Suspected discontinuity encountered at r=1.31000052e+00 (|T^5| = 4.55739786e+00) ==> Suspected discontinuity encountered at r=1.32000052e+00 (|T^5| = 3.91466200e+00) ==> Suspected discontinuity encountered at r=1.33000052e+00 (|T^5| = 3.36583365e+00) ==> Suspected discontinuity encountered at r=1.34000052e+00 (|T^5| = 2.90096708e+00) ==> Suspected discontinuity encountered at r=1.35000052e+00 (|T^5| = 2.50064813e+00) ==> Suspected discontinuity encountered at r=1.36000052e+00 (|T^5| = 2.15801827e+00) ==> Suspected discontinuity encountered at r=1.37000052e+00 (|T^5| = 1.86461697e+00) ==> Suspected discontinuity encountered at r=1.38000052e+00 (|T^5| = 1.61289240e+00) ==> Suspected discontinuity encountered at r=1.39000052e+00 (|T^5| = 1.39721886e+00) ==> Suspected discontinuity encountered at r=1.40000052e+00 (|T^5| = 1.21006475e+00) ==> Suspected discontinuity encountered at r=1.41000052e+00 (|T^5| = 1.05038489e+00) ----------------------------------------------------------------------------------------------------- DIMER Be--Db ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.45000352e+00 -1.43538525e+00 32 64 none Cutoff separation: 8.73080001e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 9.63792413e-04 ** NO ** 2nd-Deriv -7.72427322e-04 ** NO ** 3rd-Deriv 7.06786414e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.22500,8.73080] at 751 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BeDb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BeDb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BeDb.dat") ==> Suspected discontinuity encountered at r=1.24500176e+00 (|T^5| = 2.59988383e+00) ==> Suspected discontinuity encountered at r=1.25500176e+00 (|T^5| = 2.23434987e+00) ==> Suspected discontinuity encountered at r=1.26500176e+00 (|T^5| = 1.92250870e+00) ==> Suspected discontinuity encountered at r=1.27500176e+00 (|T^5| = 1.65612740e+00) ==> Suspected discontinuity encountered at r=1.28500176e+00 (|T^5| = 1.42832929e+00) ==> Suspected discontinuity encountered at r=1.29500176e+00 (|T^5| = 1.23325526e+00) ==> Suspected discontinuity encountered at r=1.30500176e+00 (|T^5| = 1.06603193e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BeDb.dat") ==> Suspected discontinuity encountered at r=1.24500176e+00 (|T^5| = 3.95406208e+01) ==> Suspected discontinuity encountered at r=1.25500176e+00 (|T^5| = 3.37189744e+01) ==> Suspected discontinuity encountered at r=1.26500176e+00 (|T^5| = 2.87892858e+01) ==> Suspected discontinuity encountered at r=1.27500176e+00 (|T^5| = 2.46110424e+01) ==> Suspected discontinuity encountered at r=1.28500176e+00 (|T^5| = 2.10387679e+01) ==> Suspected discontinuity encountered at r=1.29500176e+00 (|T^5| = 1.80583141e+01) ==> Suspected discontinuity encountered at r=1.30500176e+00 (|T^5| = 1.54637923e+01) ==> Suspected discontinuity encountered at r=1.31500176e+00 (|T^5| = 1.32939100e+01) ==> Suspected discontinuity encountered at r=1.32500176e+00 (|T^5| = 1.14245523e+01) ==> Suspected discontinuity encountered at r=1.33500176e+00 (|T^5| = 9.83944292e+00) ==> Suspected discontinuity encountered at r=1.34500176e+00 (|T^5| = 8.47438092e+00) ==> Suspected discontinuity encountered at r=1.35500176e+00 (|T^5| = 7.31023691e+00) ==> Suspected discontinuity encountered at r=1.36500176e+00 (|T^5| = 6.31607382e+00) ==> Suspected discontinuity encountered at r=1.37500176e+00 (|T^5| = 5.45986404e+00) ==> Suspected discontinuity encountered at r=1.38500176e+00 (|T^5| = 4.72217057e+00) ==> Suspected discontinuity encountered at r=1.39500176e+00 (|T^5| = 4.09740529e+00) ==> Suspected discontinuity encountered at r=1.40500176e+00 (|T^5| = 3.54459402e+00) ==> Suspected discontinuity encountered at r=1.41500176e+00 (|T^5| = 3.08534621e+00) ==> Suspected discontinuity encountered at r=1.42500176e+00 (|T^5| = 2.67557041e+00) ==> Suspected discontinuity encountered at r=1.43500176e+00 (|T^5| = 2.32773060e+00) ==> Suspected discontinuity encountered at r=1.44500176e+00 (|T^5| = 2.03114666e+00) ==> Suspected discontinuity encountered at r=1.45500176e+00 (|T^5| = 1.76502158e+00) ==> Suspected discontinuity encountered at r=1.46500176e+00 (|T^5| = 1.54054316e+00) ==> Suspected discontinuity encountered at r=1.47500176e+00 (|T^5| = 1.34751007e+00) ==> Suspected discontinuity encountered at r=1.48500176e+00 (|T^5| = 1.17520924e+00) ==> Suspected discontinuity encountered at r=1.49500176e+00 (|T^5| = 1.02900443e+00) ----------------------------------------------------------------------------------------------------- DIMER Be--Ds ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.24000210e+00 -1.27122991e+00 31 62 none Cutoff separation: 7.98245000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 9.33586469e-04 ** NO ** 2nd-Deriv -8.18343312e-04 ** NO ** 3rd-Deriv 8.19508108e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.12000,7.98245] at 687 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BeDs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BeDs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BeDs.dat") ==> Suspected discontinuity encountered at r=1.14000105e+00 (|T^5| = 4.16486591e+00) ==> Suspected discontinuity encountered at r=1.15000105e+00 (|T^5| = 3.53005256e+00) ==> Suspected discontinuity encountered at r=1.16000105e+00 (|T^5| = 2.99627573e+00) ==> Suspected discontinuity encountered at r=1.17000105e+00 (|T^5| = 2.54676434e+00) ==> Suspected discontinuity encountered at r=1.18000105e+00 (|T^5| = 2.16766572e+00) ==> Suspected discontinuity encountered at r=1.19000105e+00 (|T^5| = 1.84751661e+00) ==> Suspected discontinuity encountered at r=1.20000105e+00 (|T^5| = 1.57673177e+00) ==> Suspected discontinuity encountered at r=1.21000105e+00 (|T^5| = 1.34739927e+00) ==> Suspected discontinuity encountered at r=1.22000105e+00 (|T^5| = 1.15290694e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BeDs.dat") ==> Suspected discontinuity encountered at r=1.14000105e+00 (|T^5| = 6.91802125e+01) ==> Suspected discontinuity encountered at r=1.15000105e+00 (|T^5| = 5.81126906e+01) ==> Suspected discontinuity encountered at r=1.16000105e+00 (|T^5| = 4.89270661e+01) ==> Suspected discontinuity encountered at r=1.17000105e+00 (|T^5| = 4.12096329e+01) ==> Suspected discontinuity encountered at r=1.18000105e+00 (|T^5| = 3.48006184e+01) ==> Suspected discontinuity encountered at r=1.19000105e+00 (|T^5| = 2.93929857e+01) ==> Suspected discontinuity encountered at r=1.20000105e+00 (|T^5| = 2.48909701e+01) ==> Suspected discontinuity encountered at r=1.21000105e+00 (|T^5| = 2.10906211e+01) ==> Suspected discontinuity encountered at r=1.22000105e+00 (|T^5| = 1.79019126e+01) ==> Suspected discontinuity encountered at r=1.23000105e+00 (|T^5| = 1.52074244e+01) ==> Suspected discontinuity encountered at r=1.24000105e+00 (|T^5| = 1.29449460e+01) ==> Suspected discontinuity encountered at r=1.25000105e+00 (|T^5| = 1.10315992e+01) ==> Suspected discontinuity encountered at r=1.26000105e+00 (|T^5| = 9.40430257e+00) ==> Suspected discontinuity encountered at r=1.27000105e+00 (|T^5| = 8.03765041e+00) ==> Suspected discontinuity encountered at r=1.28000105e+00 (|T^5| = 6.87622471e+00) ==> Suspected discontinuity encountered at r=1.29000105e+00 (|T^5| = 5.87814519e+00) ==> Suspected discontinuity encountered at r=1.30000105e+00 (|T^5| = 5.05245903e+00) ==> Suspected discontinuity encountered at r=1.31000105e+00 (|T^5| = 4.32575792e+00) ==> Suspected discontinuity encountered at r=1.32000105e+00 (|T^5| = 3.72138952e+00) ==> Suspected discontinuity encountered at r=1.33000105e+00 (|T^5| = 3.20299285e+00) ==> Suspected discontinuity encountered at r=1.34000105e+00 (|T^5| = 2.75433177e+00) ==> Suspected discontinuity encountered at r=1.35000105e+00 (|T^5| = 2.37817983e+00) ==> Suspected discontinuity encountered at r=1.36000105e+00 (|T^5| = 2.05082537e+00) ==> Suspected discontinuity encountered at r=1.37000105e+00 (|T^5| = 1.77273850e+00) ==> Suspected discontinuity encountered at r=1.38000105e+00 (|T^5| = 1.53302168e+00) ==> Suspected discontinuity encountered at r=1.39000105e+00 (|T^5| = 1.32796060e+00) ==> Suspected discontinuity encountered at r=1.40000105e+00 (|T^5| = 1.15002076e+00) ==> Suspected discontinuity encountered at r=7.95000105e+00 (|T^5| = 1.87900582e+01) ----------------------------------------------------------------------------------------------------- DIMER Be--Dy ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.88000190e+00 -6.28163882e-01 34 68 none Cutoff separation: 1.02631500e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.58804528e-04 ** NO ** 2nd-Deriv -2.44626418e-04 ** NO ** 3rd-Deriv 1.90429159e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.44000,10.26315] at 883 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BeDy.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BeDy.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BeDy.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BeDy.dat") ==> Suspected discontinuity encountered at r=1.46000095e+00 (|T^5| = 5.03152612e+00) ==> Suspected discontinuity encountered at r=1.47000095e+00 (|T^5| = 4.39732741e+00) ==> Suspected discontinuity encountered at r=1.48000095e+00 (|T^5| = 3.83121775e+00) ==> Suspected discontinuity encountered at r=1.49000095e+00 (|T^5| = 3.35842465e+00) ==> Suspected discontinuity encountered at r=1.50000095e+00 (|T^5| = 2.93058055e+00) ==> Suspected discontinuity encountered at r=1.51000095e+00 (|T^5| = 2.57572667e+00) ==> Suspected discontinuity encountered at r=1.52000095e+00 (|T^5| = 2.24947086e+00) ==> Suspected discontinuity encountered at r=1.53000095e+00 (|T^5| = 1.98243794e+00) ==> Suspected discontinuity encountered at r=1.54000095e+00 (|T^5| = 1.73141594e+00) ==> Suspected discontinuity encountered at r=1.55000095e+00 (|T^5| = 1.52803175e+00) ==> Suspected discontinuity encountered at r=1.56000095e+00 (|T^5| = 1.34578517e+00) ==> Suspected discontinuity encountered at r=1.57000095e+00 (|T^5| = 1.17700583e+00) ==> Suspected discontinuity encountered at r=1.58000095e+00 (|T^5| = 1.04227564e+00) ==> Suspected discontinuity encountered at r=1.02300009e+01 (|T^5| = 3.67001039e+00) ----------------------------------------------------------------------------------------------------- DIMER Be--Er ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.85000410e+00 -6.49956899e-01 34 68 none Cutoff separation: 1.01562500e+01 -1.25780885e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.25780885e-12 yes 1st-Deriv 3.75160535e-04 ** NO ** 2nd-Deriv -2.58463911e-04 ** NO ** 3rd-Deriv 2.03451445e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.42500,10.15625] at 874 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BeEr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BeEr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BeEr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BeEr.dat") ==> Suspected discontinuity encountered at r=1.44500205e+00 (|T^5| = 5.62944483e+00) ==> Suspected discontinuity encountered at r=1.45500205e+00 (|T^5| = 4.93029922e+00) ==> Suspected discontinuity encountered at r=1.46500205e+00 (|T^5| = 4.28020582e+00) ==> Suspected discontinuity encountered at r=1.47500205e+00 (|T^5| = 3.75053923e+00) ==> Suspected discontinuity encountered at r=1.48500205e+00 (|T^5| = 3.26738289e+00) ==> Suspected discontinuity encountered at r=1.49500205e+00 (|T^5| = 2.86985597e+00) ==> Suspected discontinuity encountered at r=1.50500205e+00 (|T^5| = 2.49805616e+00) ==> Suspected discontinuity encountered at r=1.51500205e+00 (|T^5| = 2.20555403e+00) ==> Suspected discontinuity encountered at r=1.52500205e+00 (|T^5| = 1.91701111e+00) ==> Suspected discontinuity encountered at r=1.53500205e+00 (|T^5| = 1.69767210e+00) ==> Suspected discontinuity encountered at r=1.54500205e+00 (|T^5| = 1.48040261e+00) ==> Suspected discontinuity encountered at r=1.55500205e+00 (|T^5| = 1.31062638e+00) ==> Suspected discontinuity encountered at r=1.56500205e+00 (|T^5| = 1.14408714e+00) ==> Suspected discontinuity encountered at r=1.57500205e+00 (|T^5| = 1.01636697e+00) ==> Suspected discontinuity encountered at r=1.01250021e+01 (|T^5| = 4.00212070e+00) ----------------------------------------------------------------------------------------------------- DIMER Be--Es ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.61000488e+00 -5.95928586e-01 32 64 none Cutoff separation: 9.30100000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.75601871e-04 ** NO ** 2nd-Deriv -2.82600787e-04 ** NO ** 3rd-Deriv 2.42754291e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.30500,9.30100] at 800 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BeEs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BeEs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BeEs.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BeEs.dat") ==> Suspected discontinuity encountered at r=1.32500244e+00 (|T^5| = 1.01302797e+01) ==> Suspected discontinuity encountered at r=1.33500244e+00 (|T^5| = 8.73042032e+00) ==> Suspected discontinuity encountered at r=1.34500244e+00 (|T^5| = 7.52416763e+00) ==> Suspected discontinuity encountered at r=1.35500244e+00 (|T^5| = 6.47993696e+00) ==> Suspected discontinuity encountered at r=1.36500244e+00 (|T^5| = 5.60865359e+00) ==> Suspected discontinuity encountered at r=1.37500244e+00 (|T^5| = 4.84118648e+00) ==> Suspected discontinuity encountered at r=1.38500244e+00 (|T^5| = 4.19450412e+00) ==> Suspected discontinuity encountered at r=1.39500244e+00 (|T^5| = 3.62797581e+00) ==> Suspected discontinuity encountered at r=1.40500244e+00 (|T^5| = 3.15345146e+00) ==> Suspected discontinuity encountered at r=1.41500244e+00 (|T^5| = 2.73375304e+00) ==> Suspected discontinuity encountered at r=1.42500244e+00 (|T^5| = 2.37286348e+00) ==> Suspected discontinuity encountered at r=1.43500244e+00 (|T^5| = 2.07079088e+00) ==> Suspected discontinuity encountered at r=1.44500244e+00 (|T^5| = 1.79581581e+00) ==> Suspected discontinuity encountered at r=1.45500244e+00 (|T^5| = 1.57148773e+00) ==> Suspected discontinuity encountered at r=1.46500244e+00 (|T^5| = 1.36422499e+00) ==> Suspected discontinuity encountered at r=1.47500244e+00 (|T^5| = 1.19755594e+00) ==> Suspected discontinuity encountered at r=1.48500244e+00 (|T^5| = 1.04173470e+00) ----------------------------------------------------------------------------------------------------- DIMER Be--Eu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.94000310e+00 -4.95819859e-01 34 68 none Cutoff separation: 1.04769500e+01 -1.61145760e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.61145760e-12 yes 1st-Deriv 2.77434149e-04 ** NO ** 2nd-Deriv -1.85285396e-04 ** NO ** 3rd-Deriv 1.41384095e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.47000,10.47695] at 901 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BeEu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BeEu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BeEu.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BeEu.dat") ==> Suspected discontinuity encountered at r=1.49000155e+00 (|T^5| = 3.38325086e+00) ==> Suspected discontinuity encountered at r=1.50000155e+00 (|T^5| = 2.97625813e+00) ==> Suspected discontinuity encountered at r=1.51000155e+00 (|T^5| = 2.59417141e+00) ==> Suspected discontinuity encountered at r=1.52000155e+00 (|T^5| = 2.27690089e+00) ==> Suspected discontinuity encountered at r=1.53000155e+00 (|T^5| = 2.00421913e+00) ==> Suspected discontinuity encountered at r=1.54000155e+00 (|T^5| = 1.75416799e+00) ==> Suspected discontinuity encountered at r=1.55000155e+00 (|T^5| = 1.53832560e+00) ==> Suspected discontinuity encountered at r=1.56000155e+00 (|T^5| = 1.36405123e+00) ==> Suspected discontinuity encountered at r=1.57000155e+00 (|T^5| = 1.19099406e+00) ==> Suspected discontinuity encountered at r=1.58000155e+00 (|T^5| = 1.05178597e+00) ----------------------------------------------------------------------------------------------------- DIMER Be--F ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.52999996e+00 -9.58281412e-01 29 58 none Cutoff separation: 5.45229999e+00 -9.78298811e-12 26 28 none C u t o f f S m o o t h n e s s value continuous Energy -9.78298811e-12 yes 1st-Deriv 1.03033091e-03 ** NO ** 2nd-Deriv -1.32224866e-03 ** NO ** 3rd-Deriv 1.93877599e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [0.76500,5.45230] at 469 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BeF.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BeF.dat") ==> Suspected discontinuity encountered at r=7.84999980e-01 (|T^5| = 1.64846186e+00) ==> Suspected discontinuity encountered at r=7.94999980e-01 (|T^5| = 1.31393653e+00) ==> Suspected discontinuity encountered at r=8.04999980e-01 (|T^5| = 1.05025049e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BeF.dat") ==> Suspected discontinuity encountered at r=7.84999980e-01 (|T^5| = 3.76237233e+01) ==> Suspected discontinuity encountered at r=7.94999980e-01 (|T^5| = 2.96140272e+01) ==> Suspected discontinuity encountered at r=8.04999980e-01 (|T^5| = 2.33789499e+01) ==> Suspected discontinuity encountered at r=8.14999980e-01 (|T^5| = 1.85102926e+01) ==> Suspected discontinuity encountered at r=8.24999980e-01 (|T^5| = 1.46970780e+01) ==> Suspected discontinuity encountered at r=8.34999980e-01 (|T^5| = 1.17016959e+01) ==> Suspected discontinuity encountered at r=8.44999980e-01 (|T^5| = 9.34194418e+00) ==> Suspected discontinuity encountered at r=8.54999980e-01 (|T^5| = 7.47773250e+00) ==> Suspected discontinuity encountered at r=8.64999980e-01 (|T^5| = 6.00093275e+00) ==> Suspected discontinuity encountered at r=8.74999980e-01 (|T^5| = 4.82790851e+00) ==> Suspected discontinuity encountered at r=8.84999980e-01 (|T^5| = 3.89372284e+00) ==> Suspected discontinuity encountered at r=8.94999980e-01 (|T^5| = 3.14784226e+00) ==> Suspected discontinuity encountered at r=9.04999980e-01 (|T^5| = 2.55082123e+00) ==> Suspected discontinuity encountered at r=9.14999980e-01 (|T^5| = 2.07177247e+00) ==> Suspected discontinuity encountered at r=9.24999980e-01 (|T^5| = 1.68647459e+00) ==> Suspected discontinuity encountered at r=9.34999980e-01 (|T^5| = 1.37584379e+00) ==> Suspected discontinuity encountered at r=9.44999980e-01 (|T^5| = 1.12484404e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BeF.dat") ==> Suspected discontinuity encountered at r=7.84999980e-01 (|T^5| = 9.06411141e+02) ==> Suspected discontinuity encountered at r=7.94999980e-01 (|T^5| = 7.04524027e+02) ==> Suspected discontinuity encountered at r=8.04999980e-01 (|T^5| = 5.49319479e+02) ==> Suspected discontinuity encountered at r=8.14999980e-01 (|T^5| = 4.29612131e+02) ==> Suspected discontinuity encountered at r=8.24999980e-01 (|T^5| = 3.37008250e+02) ==> Suspected discontinuity encountered at r=8.34999980e-01 (|T^5| = 2.65118862e+02) ==> Suspected discontinuity encountered at r=8.44999980e-01 (|T^5| = 2.09171651e+02) ==> Suspected discontinuity encountered at r=8.54999980e-01 (|T^5| = 1.65484856e+02) ==> Suspected discontinuity encountered at r=8.64999980e-01 (|T^5| = 1.31274839e+02) ==> Suspected discontinuity encountered at r=8.74999980e-01 (|T^5| = 1.04416052e+02) ==> Suspected discontinuity encountered at r=8.84999980e-01 (|T^5| = 8.32684436e+01) ==> Suspected discontinuity encountered at r=8.94999980e-01 (|T^5| = 6.65680202e+01) ==> Suspected discontinuity encountered at r=9.04999980e-01 (|T^5| = 5.33539017e+01) ==> Suspected discontinuity encountered at r=9.14999980e-01 (|T^5| = 4.28614120e+01) ==> Suspected discontinuity encountered at r=9.24999980e-01 (|T^5| = 3.45184515e+01) ==> Suspected discontinuity encountered at r=9.34999980e-01 (|T^5| = 2.78591091e+01) ==> Suspected discontinuity encountered at r=9.44999980e-01 (|T^5| = 2.25406745e+01) ==> Suspected discontinuity encountered at r=9.54999980e-01 (|T^5| = 1.82729488e+01) ==> Suspected discontinuity encountered at r=9.64999980e-01 (|T^5| = 1.48494194e+01) ==> Suspected discontinuity encountered at r=9.74999980e-01 (|T^5| = 1.20903692e+01) ==> Suspected discontinuity encountered at r=9.84999980e-01 (|T^5| = 9.86567150e+00) ==> Suspected discontinuity encountered at r=9.94999980e-01 (|T^5| = 8.06701797e+00) ==> Suspected discontinuity encountered at r=1.00499998e+00 (|T^5| = 6.60820819e+00) ==> Suspected discontinuity encountered at r=1.01499998e+00 (|T^5| = 5.42499596e+00) ==> Suspected discontinuity encountered at r=1.02499998e+00 (|T^5| = 4.46174044e+00) ==> Suspected discontinuity encountered at r=1.03499998e+00 (|T^5| = 3.67630261e+00) ==> Suspected discontinuity encountered at r=1.04499998e+00 (|T^5| = 3.03506258e+00) ==> Suspected discontinuity encountered at r=1.05499998e+00 (|T^5| = 2.50991552e+00) ==> Suspected discontinuity encountered at r=1.06499998e+00 (|T^5| = 2.07951646e+00) ==> Suspected discontinuity encountered at r=1.07499998e+00 (|T^5| = 1.72558752e+00) ==> Suspected discontinuity encountered at r=1.08499998e+00 (|T^5| = 1.43493456e+00) ==> Suspected discontinuity encountered at r=1.09499998e+00 (|T^5| = 1.19464602e+00) ----------------------------------------------------------------------------------------------------- DIMER Be--Fe ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.28000103e+00 -8.22969945e-01 31 62 none Cutoff separation: 8.12499500e+00 -1.37743636e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.37743636e-12 yes 1st-Deriv 5.93780432e-04 ** NO ** 2nd-Deriv -5.11350785e-04 ** NO ** 3rd-Deriv 5.03141416e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.14000,8.12499] at 699 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BeFe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BeFe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BeFe.dat") ==> Suspected discontinuity encountered at r=1.16000052e+00 (|T^5| = 2.39899494e+00) ==> Suspected discontinuity encountered at r=1.17000052e+00 (|T^5| = 2.03908091e+00) ==> Suspected discontinuity encountered at r=1.18000052e+00 (|T^5| = 1.73558594e+00) ==> Suspected discontinuity encountered at r=1.19000052e+00 (|T^5| = 1.47924319e+00) ==> Suspected discontinuity encountered at r=1.20000052e+00 (|T^5| = 1.26244724e+00) ==> Suspected discontinuity encountered at r=1.21000052e+00 (|T^5| = 1.07883534e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BeFe.dat") ==> Suspected discontinuity encountered at r=1.16000052e+00 (|T^5| = 3.91430915e+01) ==> Suspected discontinuity encountered at r=1.17000052e+00 (|T^5| = 3.30169295e+01) ==> Suspected discontinuity encountered at r=1.18000052e+00 (|T^5| = 2.78450735e+01) ==> Suspected discontinuity encountered at r=1.19000052e+00 (|T^5| = 2.35413494e+01) ==> Suspected discontinuity encountered at r=1.20000052e+00 (|T^5| = 1.99315333e+01) ==> Suspected discontinuity encountered at r=1.21000052e+00 (|T^5| = 1.68802194e+01) ==> Suspected discontinuity encountered at r=1.22000052e+00 (|T^5| = 1.43335216e+01) ==> Suspected discontinuity encountered at r=1.23000052e+00 (|T^5| = 1.21811646e+01) ==> Suspected discontinuity encountered at r=1.24000052e+00 (|T^5| = 1.03602254e+01) ==> Suspected discontinuity encountered at r=1.25000052e+00 (|T^5| = 8.83267244e+00) ==> Suspected discontinuity encountered at r=1.26000052e+00 (|T^5| = 7.52954759e+00) ==> Suspected discontinuity encountered at r=1.27000052e+00 (|T^5| = 6.43997009e+00) ==> Suspected discontinuity encountered at r=1.28000052e+00 (|T^5| = 5.49748962e+00) ==> Suspected discontinuity encountered at r=1.29000052e+00 (|T^5| = 4.71575152e+00) ==> Suspected discontinuity encountered at r=1.30000052e+00 (|T^5| = 4.03703286e+00) ==> Suspected discontinuity encountered at r=1.31000052e+00 (|T^5| = 3.46879817e+00) ==> Suspected discontinuity encountered at r=1.32000052e+00 (|T^5| = 2.97930488e+00) ==> Suspected discontinuity encountered at r=1.33000052e+00 (|T^5| = 2.56180522e+00) ==> Suspected discontinuity encountered at r=1.34000052e+00 (|T^5| = 2.20816825e+00) ==> Suspected discontinuity encountered at r=1.35000052e+00 (|T^5| = 1.90282859e+00) ==> Suspected discontinuity encountered at r=1.36000052e+00 (|T^5| = 1.64285801e+00) ==> Suspected discontinuity encountered at r=1.37000052e+00 (|T^5| = 1.41897171e+00) ==> Suspected discontinuity encountered at r=1.38000052e+00 (|T^5| = 1.22776095e+00) ==> Suspected discontinuity encountered at r=1.39000052e+00 (|T^5| = 1.06320869e+00) ----------------------------------------------------------------------------------------------------- DIMER Be--Fl ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.39000232e+00 -6.64884048e-01 33 66 none Cutoff separation: 8.51700000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 4.57638413e-04 ** NO ** 2nd-Deriv -3.76018290e-04 ** NO ** 3rd-Deriv 3.52749971e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.19500,8.51700] at 733 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BeFl.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BeFl.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BeFl.dat") ==> Suspected discontinuity encountered at r=1.21500116e+00 (|T^5| = 1.41931514e+00) ==> Suspected discontinuity encountered at r=1.22500116e+00 (|T^5| = 1.21523059e+00) ==> Suspected discontinuity encountered at r=1.23500116e+00 (|T^5| = 1.04181451e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BeFl.dat") ==> Suspected discontinuity encountered at r=1.21500116e+00 (|T^5| = 2.21285201e+01) ==> Suspected discontinuity encountered at r=1.22500116e+00 (|T^5| = 1.87841282e+01) ==> Suspected discontinuity encountered at r=1.23500116e+00 (|T^5| = 1.59805294e+01) ==> Suspected discontinuity encountered at r=1.24500116e+00 (|T^5| = 1.36036124e+01) ==> Suspected discontinuity encountered at r=1.25500116e+00 (|T^5| = 1.15965998e+01) ==> Suspected discontinuity encountered at r=1.26500116e+00 (|T^5| = 9.90437130e+00) ==> Suspected discontinuity encountered at r=1.27500116e+00 (|T^5| = 8.46136702e+00) ==> Suspected discontinuity encountered at r=1.28500116e+00 (|T^5| = 7.24239014e+00) ==> Suspected discontinuity encountered at r=1.29500116e+00 (|T^5| = 6.20596341e+00) ==> Suspected discontinuity encountered at r=1.30500116e+00 (|T^5| = 5.32208074e+00) ==> Suspected discontinuity encountered at r=1.31500116e+00 (|T^5| = 4.57083272e+00) ==> Suspected discontinuity encountered at r=1.32500116e+00 (|T^5| = 3.93158538e+00) ==> Suspected discontinuity encountered at r=1.33500116e+00 (|T^5| = 3.38202730e+00) ==> Suspected discontinuity encountered at r=1.34500116e+00 (|T^5| = 2.91492756e+00) ==> Suspected discontinuity encountered at r=1.35500116e+00 (|T^5| = 2.51647921e+00) ==> Suspected discontinuity encountered at r=1.36500116e+00 (|T^5| = 2.17051464e+00) ==> Suspected discontinuity encountered at r=1.37500116e+00 (|T^5| = 1.87762913e+00) ==> Suspected discontinuity encountered at r=1.38500116e+00 (|T^5| = 1.62630875e+00) ==> Suspected discontinuity encountered at r=1.39500116e+00 (|T^5| = 1.40620068e+00) ==> Suspected discontinuity encountered at r=1.40500116e+00 (|T^5| = 1.22153850e+00) ==> Suspected discontinuity encountered at r=1.41500116e+00 (|T^5| = 1.06047231e+00) ==> Suspected discontinuity encountered at r=8.48500116e+00 (|T^5| = 9.60730241e+00) ----------------------------------------------------------------------------------------------------- DIMER Be--Fm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.63000154e+00 -6.16603254e-01 32 64 none Cutoff separation: 9.37225000e+00 -7.12623428e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -7.12623428e-13 yes 1st-Deriv 3.85680901e-04 ** NO ** 2nd-Deriv -2.87938950e-04 ** NO ** 3rd-Deriv 2.45612688e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.31500,9.37225] at 806 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BeFm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BeFm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BeFm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BeFm.dat") ==> Suspected discontinuity encountered at r=1.33500077e+00 (|T^5| = 9.88822103e+00) ==> Suspected discontinuity encountered at r=1.34500077e+00 (|T^5| = 8.52630119e+00) ==> Suspected discontinuity encountered at r=1.35500077e+00 (|T^5| = 7.36782510e+00) ==> Suspected discontinuity encountered at r=1.36500077e+00 (|T^5| = 6.33945096e+00) ==> Suspected discontinuity encountered at r=1.37500077e+00 (|T^5| = 5.50389942e+00) ==> Suspected discontinuity encountered at r=1.38500077e+00 (|T^5| = 4.74982553e+00) ==> Suspected discontinuity encountered at r=1.39500077e+00 (|T^5| = 4.11587836e+00) ==> Suspected discontinuity encountered at r=1.40500077e+00 (|T^5| = 3.57762315e+00) ==> Suspected discontinuity encountered at r=1.41500077e+00 (|T^5| = 3.09512369e+00) ==> Suspected discontinuity encountered at r=1.42500077e+00 (|T^5| = 2.69818369e+00) ==> Suspected discontinuity encountered at r=1.43500077e+00 (|T^5| = 2.34286086e+00) ==> Suspected discontinuity encountered at r=1.44500077e+00 (|T^5| = 2.03760562e+00) ==> Suspected discontinuity encountered at r=1.45500077e+00 (|T^5| = 1.78278226e+00) ==> Suspected discontinuity encountered at r=1.46500077e+00 (|T^5| = 1.54698245e+00) ==> Suspected discontinuity encountered at r=1.47500077e+00 (|T^5| = 1.35811443e+00) ==> Suspected discontinuity encountered at r=1.48500077e+00 (|T^5| = 1.18036021e+00) ==> Suspected discontinuity encountered at r=1.49500077e+00 (|T^5| = 1.03702116e+00) ----------------------------------------------------------------------------------------------------- DIMER Be--Fr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.56000063e+00 -4.63056398e-01 33 66 none Cutoff separation: 1.26864000e+01 -1.90018953e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.90018953e-13 yes 1st-Deriv 2.13972959e-04 ** NO ** 2nd-Deriv -1.18014845e-04 ** NO ** 3rd-Deriv 7.43690915e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.78000,12.68640] at 1091 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BeFr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BeFr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BeFr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BeFr.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Be--Ga ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.18000089e+00 -7.80086453e-01 31 62 none Cutoff separation: 7.76863500e+00 -7.07328618e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -7.07328618e-13 yes 1st-Deriv 5.88658068e-04 ** NO ** 2nd-Deriv -5.30193662e-04 ** NO ** 3rd-Deriv 5.45612181e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.09000,7.76863] at 668 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BeGa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BeGa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BeGa.dat") ==> Suspected discontinuity encountered at r=1.11000044e+00 (|T^5| = 3.05666716e+00) ==> Suspected discontinuity encountered at r=1.12000044e+00 (|T^5| = 2.57929294e+00) ==> Suspected discontinuity encountered at r=1.13000044e+00 (|T^5| = 2.17975617e+00) ==> Suspected discontinuity encountered at r=1.14000044e+00 (|T^5| = 1.84482428e+00) ==> Suspected discontinuity encountered at r=1.15000044e+00 (|T^5| = 1.56362087e+00) ==> Suspected discontinuity encountered at r=1.16000044e+00 (|T^5| = 1.32717325e+00) ==> Suspected discontinuity encountered at r=1.17000044e+00 (|T^5| = 1.12805640e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BeGa.dat") ==> Suspected discontinuity encountered at r=1.11000044e+00 (|T^5| = 5.21412080e+01) ==> Suspected discontinuity encountered at r=1.12000044e+00 (|T^5| = 4.36049368e+01) ==> Suspected discontinuity encountered at r=1.13000044e+00 (|T^5| = 3.65197675e+01) ==> Suspected discontinuity encountered at r=1.14000044e+00 (|T^5| = 3.06523429e+01) ==> Suspected discontinuity encountered at r=1.15000044e+00 (|T^5| = 2.57431160e+01) ==> Suspected discontinuity encountered at r=1.16000044e+00 (|T^5| = 2.16631817e+01) ==> Suspected discontinuity encountered at r=1.17000044e+00 (|T^5| = 1.82676478e+01) ==> Suspected discontinuity encountered at r=1.18000044e+00 (|T^5| = 1.54033730e+01) ==> Suspected discontinuity encountered at r=1.19000044e+00 (|T^5| = 1.30276322e+01) ==> Suspected discontinuity encountered at r=1.20000044e+00 (|T^5| = 1.10238404e+01) ==> Suspected discontinuity encountered at r=1.21000044e+00 (|T^5| = 9.33933428e+00) ==> Suspected discontinuity encountered at r=1.22000044e+00 (|T^5| = 7.93267130e+00) ==> Suspected discontinuity encountered at r=1.23000044e+00 (|T^5| = 6.73413293e+00) ==> Suspected discontinuity encountered at r=1.24000044e+00 (|T^5| = 5.73608175e+00) ==> Suspected discontinuity encountered at r=1.25000044e+00 (|T^5| = 4.88295515e+00) ==> Suspected discontinuity encountered at r=1.26000044e+00 (|T^5| = 4.16849165e+00) ==> Suspected discontinuity encountered at r=1.27000044e+00 (|T^5| = 3.55954271e+00) ==> Suspected discontinuity encountered at r=1.28000044e+00 (|T^5| = 3.04293743e+00) ==> Suspected discontinuity encountered at r=1.29000044e+00 (|T^5| = 2.60773492e+00) ==> Suspected discontinuity encountered at r=1.30000044e+00 (|T^5| = 2.23474393e+00) ==> Suspected discontinuity encountered at r=1.31000044e+00 (|T^5| = 1.91693681e+00) ==> Suspected discontinuity encountered at r=1.32000044e+00 (|T^5| = 1.64860689e+00) ==> Suspected discontinuity encountered at r=1.33000044e+00 (|T^5| = 1.41768194e+00) ==> Suspected discontinuity encountered at r=1.34000044e+00 (|T^5| = 1.22032303e+00) ==> Suspected discontinuity encountered at r=1.35000044e+00 (|T^5| = 1.05388470e+00) ----------------------------------------------------------------------------------------------------- DIMER Be--Gd ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.92000083e+00 -1.09570907e+00 34 68 none Cutoff separation: 1.04057000e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 6.17287198e-04 ** NO ** 2nd-Deriv -4.15086600e-04 ** NO ** 3rd-Deriv 3.18824867e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.46000,10.40570] at 895 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BeGd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BeGd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BeGd.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BeGd.dat") ==> Suspected discontinuity encountered at r=1.48000042e+00 (|T^5| = 7.86603190e+00) ==> Suspected discontinuity encountered at r=1.49000042e+00 (|T^5| = 6.92605001e+00) ==> Suspected discontinuity encountered at r=1.50000042e+00 (|T^5| = 6.02678786e+00) ==> Suspected discontinuity encountered at r=1.51000042e+00 (|T^5| = 5.30582522e+00) ==> Suspected discontinuity encountered at r=1.52000042e+00 (|T^5| = 4.62956294e+00) ==> Suspected discontinuity encountered at r=1.53000042e+00 (|T^5| = 4.07333426e+00) ==> Suspected discontinuity encountered at r=1.54000042e+00 (|T^5| = 3.57635912e+00) ==> Suspected discontinuity encountered at r=1.55000042e+00 (|T^5| = 3.13658821e+00) ==> Suspected discontinuity encountered at r=1.56000042e+00 (|T^5| = 2.76932528e+00) ==> Suspected discontinuity encountered at r=1.57000042e+00 (|T^5| = 2.43116175e+00) ==> Suspected discontinuity encountered at r=1.58000042e+00 (|T^5| = 2.13723483e+00) ==> Suspected discontinuity encountered at r=1.59000042e+00 (|T^5| = 1.89855539e+00) ==> Suspected discontinuity encountered at r=1.60000042e+00 (|T^5| = 1.66254857e+00) ==> Suspected discontinuity encountered at r=1.61000042e+00 (|T^5| = 1.47188454e+00) ==> Suspected discontinuity encountered at r=1.62000042e+00 (|T^5| = 1.30473757e+00) ==> Suspected discontinuity encountered at r=1.63000042e+00 (|T^5| = 1.14871654e+00) ==> Suspected discontinuity encountered at r=1.64000042e+00 (|T^5| = 1.02022904e+00) ----------------------------------------------------------------------------------------------------- DIMER Be--Ge ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.16000423e+00 -1.24294088e+00 31 62 none Cutoff separation: 7.69736500e+00 -2.58952798e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -2.58952798e-13 yes 1st-Deriv 9.46622611e-04 ** NO ** 2nd-Deriv -8.60500129e-04 ** NO ** 3rd-Deriv 8.93723330e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.08000,7.69736] at 662 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BeGe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BeGe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BeGe.dat") ==> Suspected discontinuity encountered at r=1.10000211e+00 (|T^5| = 5.17494421e+00) ==> Suspected discontinuity encountered at r=1.11000211e+00 (|T^5| = 4.36009850e+00) ==> Suspected discontinuity encountered at r=1.12000211e+00 (|T^5| = 3.67915239e+00) ==> Suspected discontinuity encountered at r=1.13000211e+00 (|T^5| = 3.10924846e+00) ==> Suspected discontinuity encountered at r=1.14000211e+00 (|T^5| = 2.63147240e+00) ==> Suspected discontinuity encountered at r=1.15000211e+00 (|T^5| = 2.23036576e+00) ==> Suspected discontinuity encountered at r=1.16000211e+00 (|T^5| = 1.89308419e+00) ==> Suspected discontinuity encountered at r=1.17000211e+00 (|T^5| = 1.60905696e+00) ==> Suspected discontinuity encountered at r=1.18000211e+00 (|T^5| = 1.36953364e+00) ==> Suspected discontinuity encountered at r=1.19000211e+00 (|T^5| = 1.16723284e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BeGe.dat") ==> Suspected discontinuity encountered at r=1.10000211e+00 (|T^5| = 8.90539124e+01) ==> Suspected discontinuity encountered at r=1.11000211e+00 (|T^5| = 7.43844245e+01) ==> Suspected discontinuity encountered at r=1.12000211e+00 (|T^5| = 6.21883031e+01) ==> Suspected discontinuity encountered at r=1.13000211e+00 (|T^5| = 5.21150715e+01) ==> Suspected discontinuity encountered at r=1.14000211e+00 (|T^5| = 4.36954061e+01) ==> Suspected discontinuity encountered at r=1.15000211e+00 (|T^5| = 3.67379460e+01) ==> Suspected discontinuity encountered at r=1.16000211e+00 (|T^5| = 3.09034754e+01) ==> Suspected discontinuity encountered at r=1.17000211e+00 (|T^5| = 2.60451302e+01) ==> Suspected discontinuity encountered at r=1.18000211e+00 (|T^5| = 2.19808454e+01) ==> Suspected discontinuity encountered at r=1.19000211e+00 (|T^5| = 1.85820722e+01) ==> Suspected discontinuity encountered at r=1.20000211e+00 (|T^5| = 1.57200641e+01) ==> Suspected discontinuity encountered at r=1.21000211e+00 (|T^5| = 1.33272976e+01) ==> Suspected discontinuity encountered at r=1.22000211e+00 (|T^5| = 1.13098258e+01) ==> Suspected discontinuity encountered at r=1.23000211e+00 (|T^5| = 9.61231500e+00) ==> Suspected discontinuity encountered at r=1.24000211e+00 (|T^5| = 8.17301666e+00) ==> Suspected discontinuity encountered at r=1.25000211e+00 (|T^5| = 6.97530575e+00) ==> Suspected discontinuity encountered at r=1.26000211e+00 (|T^5| = 5.93692283e+00) ==> Suspected discontinuity encountered at r=1.27000211e+00 (|T^5| = 5.08261142e+00) ==> Suspected discontinuity encountered at r=1.28000211e+00 (|T^5| = 4.33885219e+00) ==> Suspected discontinuity encountered at r=1.29000211e+00 (|T^5| = 3.71992657e+00) ==> Suspected discontinuity encountered at r=1.30000211e+00 (|T^5| = 3.18573177e+00) ==> Suspected discontinuity encountered at r=1.31000211e+00 (|T^5| = 2.73782588e+00) ==> Suspected discontinuity encountered at r=1.32000211e+00 (|T^5| = 2.34768946e+00) ==> Suspected discontinuity encountered at r=1.33000211e+00 (|T^5| = 2.02506761e+00) ==> Suspected discontinuity encountered at r=1.34000211e+00 (|T^5| = 1.73974810e+00) ==> Suspected discontinuity encountered at r=1.35000211e+00 (|T^5| = 1.50118488e+00) ==> Suspected discontinuity encountered at r=1.36000211e+00 (|T^5| = 1.29717851e+00) ==> Suspected discontinuity encountered at r=1.37000211e+00 (|T^5| = 1.11880860e+00) ----------------------------------------------------------------------------------------------------- DIMER Be--H ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.27000239e+00 -1.60017623e+00 27 54 none Cutoff separation: 4.52576500e+00 0.00000000e+00 26 28 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.07273661e-03 ** NO ** 2nd-Deriv -3.20474900e-03 ** NO ** 3rd-Deriv 5.65814447e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [0.63500,4.52577] at 390 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BeH.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BeH.dat") ==> Suspected discontinuity encountered at r=6.55001194e-01 (|T^5| = 7.52900839e+00) ==> Suspected discontinuity encountered at r=6.65001194e-01 (|T^5| = 5.73997146e+00) ==> Suspected discontinuity encountered at r=6.75001194e-01 (|T^5| = 4.39367529e+00) ==> Suspected discontinuity encountered at r=6.85001194e-01 (|T^5| = 3.37629804e+00) ==> Suspected discontinuity encountered at r=6.95001194e-01 (|T^5| = 2.60434632e+00) ==> Suspected discontinuity encountered at r=7.05001194e-01 (|T^5| = 2.01629681e+00) ==> Suspected discontinuity encountered at r=7.15001194e-01 (|T^5| = 1.56661605e+00) ==> Suspected discontinuity encountered at r=7.25001194e-01 (|T^5| = 1.22146078e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BeH.dat") ==> Suspected discontinuity encountered at r=6.55001194e-01 (|T^5| = 2.05798389e+02) ==> Suspected discontinuity encountered at r=6.65001194e-01 (|T^5| = 1.54554064e+02) ==> Suspected discontinuity encountered at r=6.75001194e-01 (|T^5| = 1.16564002e+02) ==> Suspected discontinuity encountered at r=6.85001194e-01 (|T^5| = 8.82753940e+01) ==> Suspected discontinuity encountered at r=6.95001194e-01 (|T^5| = 6.71202828e+01) ==> Suspected discontinuity encountered at r=7.05001194e-01 (|T^5| = 5.12338663e+01) ==> Suspected discontinuity encountered at r=7.15001194e-01 (|T^5| = 3.92556063e+01) ==> Suspected discontinuity encountered at r=7.25001194e-01 (|T^5| = 3.01885159e+01) ==> Suspected discontinuity encountered at r=7.35001194e-01 (|T^5| = 2.32987878e+01) ==> Suspected discontinuity encountered at r=7.45001194e-01 (|T^5| = 1.80440531e+01) ==> Suspected discontinuity encountered at r=7.55001194e-01 (|T^5| = 1.40218030e+01) ==> Suspected discontinuity encountered at r=7.65001194e-01 (|T^5| = 1.09320841e+01) ==> Suspected discontinuity encountered at r=7.75001194e-01 (|T^5| = 8.55056728e+00) ==> Suspected discontinuity encountered at r=7.85001194e-01 (|T^5| = 6.70876597e+00) ==> Suspected discontinuity encountered at r=7.95001194e-01 (|T^5| = 5.27973582e+00) ==> Suspected discontinuity encountered at r=8.05001194e-01 (|T^5| = 4.16744393e+00) ==> Suspected discontinuity encountered at r=8.15001194e-01 (|T^5| = 3.29900839e+00) ==> Suspected discontinuity encountered at r=8.25001194e-01 (|T^5| = 2.61891558e+00) ==> Suspected discontinuity encountered at r=8.35001194e-01 (|T^5| = 2.08475487e+00) ==> Suspected discontinuity encountered at r=8.45001194e-01 (|T^5| = 1.66400219e+00) ==> Suspected discontinuity encountered at r=8.55001194e-01 (|T^5| = 1.33165362e+00) ==> Suspected discontinuity encountered at r=8.65001194e-01 (|T^5| = 1.06841352e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BeH.dat") ==> Suspected discontinuity encountered at r=6.55001194e-01 (|T^5| = 5.93826073e+03) ==> Suspected discontinuity encountered at r=6.65001194e-01 (|T^5| = 4.39292502e+03) ==> Suspected discontinuity encountered at r=6.75001194e-01 (|T^5| = 3.26431204e+03) ==> Suspected discontinuity encountered at r=6.85001194e-01 (|T^5| = 2.43623580e+03) ==> Suspected discontinuity encountered at r=6.95001194e-01 (|T^5| = 1.82589392e+03) ==> Suspected discontinuity encountered at r=7.05001194e-01 (|T^5| = 1.37409360e+03) ==> Suspected discontinuity encountered at r=7.15001194e-01 (|T^5| = 1.03819756e+03) ==> Suspected discontinuity encountered at r=7.25001194e-01 (|T^5| = 7.87469570e+02) ==> Suspected discontinuity encountered at r=7.35001194e-01 (|T^5| = 5.99538570e+02) ==> Suspected discontinuity encountered at r=7.45001194e-01 (|T^5| = 4.58128621e+02) ==> Suspected discontinuity encountered at r=7.55001194e-01 (|T^5| = 3.51333448e+02) ==> Suspected discontinuity encountered at r=7.65001194e-01 (|T^5| = 2.70360503e+02) ==> Suspected discontinuity encountered at r=7.75001194e-01 (|T^5| = 2.08758421e+02) ==> Suspected discontinuity encountered at r=7.85001194e-01 (|T^5| = 1.61723663e+02) ==> Suspected discontinuity encountered at r=7.95001194e-01 (|T^5| = 1.25689285e+02) ==> Suspected discontinuity encountered at r=8.05001194e-01 (|T^5| = 9.79878337e+01) ==> Suspected discontinuity encountered at r=8.15001194e-01 (|T^5| = 7.66275963e+01) ==> Suspected discontinuity encountered at r=8.25001194e-01 (|T^5| = 6.01006970e+01) ==> Suspected discontinuity encountered at r=8.35001194e-01 (|T^5| = 4.72762975e+01) ==> Suspected discontinuity encountered at r=8.45001194e-01 (|T^5| = 3.72922100e+01) ==> Suspected discontinuity encountered at r=8.55001194e-01 (|T^5| = 2.95004983e+01) ==> Suspected discontinuity encountered at r=8.65001194e-01 (|T^5| = 2.33977638e+01) ==> Suspected discontinuity encountered at r=8.75001194e-01 (|T^5| = 1.86077623e+01) ==> Suspected discontinuity encountered at r=8.85001194e-01 (|T^5| = 1.48359368e+01) ==> Suspected discontinuity encountered at r=8.95001194e-01 (|T^5| = 1.18588726e+01) ==> Suspected discontinuity encountered at r=9.05001194e-01 (|T^5| = 9.50226334e+00) ==> Suspected discontinuity encountered at r=9.15001194e-01 (|T^5| = 7.63259276e+00) ==> Suspected discontinuity encountered at r=9.25001194e-01 (|T^5| = 6.14469771e+00) ==> Suspected discontinuity encountered at r=9.35001194e-01 (|T^5| = 4.95926972e+00) ==> Suspected discontinuity encountered at r=9.45001194e-01 (|T^5| = 4.01031870e+00) ==> Suspected discontinuity encountered at r=9.55001194e-01 (|T^5| = 3.25108282e+00) ==> Suspected discontinuity encountered at r=9.65001194e-01 (|T^5| = 2.64063409e+00) ==> Suspected discontinuity encountered at r=9.75001194e-01 (|T^5| = 2.14979467e+00) ==> Suspected discontinuity encountered at r=9.85001194e-01 (|T^5| = 1.75352407e+00) ==> Suspected discontinuity encountered at r=9.95001194e-01 (|T^5| = 1.43323880e+00) ==> Suspected discontinuity encountered at r=1.00500119e+00 (|T^5| = 1.17393532e+00) ==> Suspected discontinuity encountered at r=4.49500119e+00 (|T^5| = 3.79456801e+01) ----------------------------------------------------------------------------------------------------- DIMER Be--He ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.24000235e+00 -2.32102387e-02 27 54 none Cutoff separation: 4.41885500e+00 -1.51746617e-13 26 28 none C u t o f f S m o o t h n e s s value continuous Energy -1.51746617e-13 yes 1st-Deriv 3.07921314e-05 ** NO ** 2nd-Deriv -4.87580297e-05 ** NO ** 3rd-Deriv 8.82126023e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [0.62000,4.41885] at 380 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BeHe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BeHe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BeHe.dat") ==> Suspected discontinuity encountered at r=6.40001173e-01 (|T^5| = 3.47089157e+00) ==> Suspected discontinuity encountered at r=6.50001173e-01 (|T^5| = 2.58939354e+00) ==> Suspected discontinuity encountered at r=6.60001173e-01 (|T^5| = 1.94037853e+00) ==> Suspected discontinuity encountered at r=6.70001173e-01 (|T^5| = 1.46032119e+00) ==> Suspected discontinuity encountered at r=6.80001173e-01 (|T^5| = 1.10364056e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BeHe.dat") ==> Suspected discontinuity encountered at r=6.40001173e-01 (|T^5| = 1.02490827e+02) ==> Suspected discontinuity encountered at r=6.50001173e-01 (|T^5| = 7.52912789e+01) ==> Suspected discontinuity encountered at r=6.60001173e-01 (|T^5| = 5.55701375e+01) ==> Suspected discontinuity encountered at r=6.70001173e-01 (|T^5| = 4.12011289e+01) ==> Suspected discontinuity encountered at r=6.80001173e-01 (|T^5| = 3.06828554e+01) ==> Suspected discontinuity encountered at r=6.90001173e-01 (|T^5| = 2.29476867e+01) ==> Suspected discontinuity encountered at r=7.00001173e-01 (|T^5| = 1.72340546e+01) ==> Suspected discontinuity encountered at r=7.10001173e-01 (|T^5| = 1.29954272e+01) ==> Suspected discontinuity encountered at r=7.20001173e-01 (|T^5| = 9.83785966e+00) ==> Suspected discontinuity encountered at r=7.30001173e-01 (|T^5| = 7.47589074e+00) ==> Suspected discontinuity encountered at r=7.40001173e-01 (|T^5| = 5.70221920e+00) ==> Suspected discontinuity encountered at r=7.50001173e-01 (|T^5| = 4.36508114e+00) ==> Suspected discontinuity encountered at r=7.60001173e-01 (|T^5| = 3.35318814e+00) ==> Suspected discontinuity encountered at r=7.70001173e-01 (|T^5| = 2.58481923e+00) ==> Suspected discontinuity encountered at r=7.80001173e-01 (|T^5| = 1.99908053e+00) ==> Suspected discontinuity encountered at r=7.90001173e-01 (|T^5| = 1.55115704e+00) ==> Suspected discontinuity encountered at r=8.00001173e-01 (|T^5| = 1.20737894e+00) ----------------------------------------------------------------------------------------------------- DIMER Be--Hf ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.71000502e+00 -1.38629711e+00 32 64 none Cutoff separation: 9.65735000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 8.41519646e-04 ** NO ** 2nd-Deriv -6.09747309e-04 ** NO ** 3rd-Deriv 5.04531299e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.35500,9.65735] at 831 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BeHf.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BeHf.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BeHf.dat") ==> Suspected discontinuity encountered at r=1.37500251e+00 (|T^5| = 1.28432551e+00) ==> Suspected discontinuity encountered at r=1.38500251e+00 (|T^5| = 1.11956175e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BeHf.dat") ==> Suspected discontinuity encountered at r=1.37500251e+00 (|T^5| = 1.76887347e+01) ==> Suspected discontinuity encountered at r=1.38500251e+00 (|T^5| = 1.53281855e+01) ==> Suspected discontinuity encountered at r=1.39500251e+00 (|T^5| = 1.32485597e+01) ==> Suspected discontinuity encountered at r=1.40500251e+00 (|T^5| = 1.15266454e+01) ==> Suspected discontinuity encountered at r=1.41500251e+00 (|T^5| = 9.97668846e+00) ==> Suspected discontinuity encountered at r=1.42500251e+00 (|T^5| = 8.68233494e+00) ==> Suspected discontinuity encountered at r=1.43500251e+00 (|T^5| = 7.55149415e+00) ==> Suspected discontinuity encountered at r=1.44500251e+00 (|T^5| = 6.57626499e+00) ==> Suspected discontinuity encountered at r=1.45500251e+00 (|T^5| = 5.72273479e+00) ==> Suspected discontinuity encountered at r=1.46500251e+00 (|T^5| = 5.00705149e+00) ==> Suspected discontinuity encountered at r=1.47500251e+00 (|T^5| = 4.34826365e+00) ==> Suspected discontinuity encountered at r=1.48500251e+00 (|T^5| = 3.83134496e+00) ==> Suspected discontinuity encountered at r=1.49500251e+00 (|T^5| = 3.31934942e+00) ==> Suspected discontinuity encountered at r=1.50500251e+00 (|T^5| = 2.93101770e+00) ==> Suspected discontinuity encountered at r=1.51500251e+00 (|T^5| = 2.55269764e+00) ==> Suspected discontinuity encountered at r=1.52500251e+00 (|T^5| = 2.24746437e+00) ==> Suspected discontinuity encountered at r=1.53500251e+00 (|T^5| = 1.96668723e+00) ==> Suspected discontinuity encountered at r=1.54500251e+00 (|T^5| = 1.73288293e+00) ==> Suspected discontinuity encountered at r=1.55500251e+00 (|T^5| = 1.52095524e+00) ==> Suspected discontinuity encountered at r=1.56500251e+00 (|T^5| = 1.33751286e+00) ==> Suspected discontinuity encountered at r=1.57500251e+00 (|T^5| = 1.17957843e+00) ==> Suspected discontinuity encountered at r=1.58500251e+00 (|T^5| = 1.03990370e+00) ==> Suspected discontinuity encountered at r=9.62500251e+00 (|T^5| = 1.79165080e+01) ----------------------------------------------------------------------------------------------------- DIMER Be--Hg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.28000103e+00 -1.61148396e-01 31 62 none Cutoff separation: 8.12499500e+00 -3.47685531e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -3.47685531e-13 yes 1st-Deriv 1.16270059e-04 ** NO ** 2nd-Deriv -1.00129244e-04 ** NO ** 3rd-Deriv 9.85217429e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.14000,8.12499] at 699 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BeHg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BeHg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BeHg.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BeHg.dat") ==> Suspected discontinuity encountered at r=1.16000052e+00 (|T^5| = 7.66446657e+00) ==> Suspected discontinuity encountered at r=1.17000052e+00 (|T^5| = 6.46518949e+00) ==> Suspected discontinuity encountered at r=1.18000052e+00 (|T^5| = 5.45279678e+00) ==> Suspected discontinuity encountered at r=1.19000052e+00 (|T^5| = 4.60918687e+00) ==> Suspected discontinuity encountered at r=1.20000052e+00 (|T^5| = 3.90323798e+00) ==> Suspected discontinuity encountered at r=1.21000052e+00 (|T^5| = 3.30519813e+00) ==> Suspected discontinuity encountered at r=1.22000052e+00 (|T^5| = 2.80668515e+00) ==> Suspected discontinuity encountered at r=1.23000052e+00 (|T^5| = 2.38540018e+00) ==> Suspected discontinuity encountered at r=1.24000052e+00 (|T^5| = 2.02842878e+00) ==> Suspected discontinuity encountered at r=1.25000052e+00 (|T^5| = 1.72970217e+00) ==> Suspected discontinuity encountered at r=1.26000052e+00 (|T^5| = 1.47440986e+00) ==> Suspected discontinuity encountered at r=1.27000052e+00 (|T^5| = 1.26094303e+00) ==> Suspected discontinuity encountered at r=1.28000052e+00 (|T^5| = 1.07647962e+00) ----------------------------------------------------------------------------------------------------- DIMER Be--Ho ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.88000190e+00 -6.28163882e-01 34 68 none Cutoff separation: 1.02631500e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.58804528e-04 ** NO ** 2nd-Deriv -2.44626418e-04 ** NO ** 3rd-Deriv 1.90429159e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.44000,10.26315] at 883 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BeHo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BeHo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BeHo.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BeHo.dat") ==> Suspected discontinuity encountered at r=1.46000095e+00 (|T^5| = 5.03152612e+00) ==> Suspected discontinuity encountered at r=1.47000095e+00 (|T^5| = 4.39732741e+00) ==> Suspected discontinuity encountered at r=1.48000095e+00 (|T^5| = 3.83121775e+00) ==> Suspected discontinuity encountered at r=1.49000095e+00 (|T^5| = 3.35842465e+00) ==> Suspected discontinuity encountered at r=1.50000095e+00 (|T^5| = 2.93058055e+00) ==> Suspected discontinuity encountered at r=1.51000095e+00 (|T^5| = 2.57572667e+00) ==> Suspected discontinuity encountered at r=1.52000095e+00 (|T^5| = 2.24947086e+00) ==> Suspected discontinuity encountered at r=1.53000095e+00 (|T^5| = 1.98243794e+00) ==> Suspected discontinuity encountered at r=1.54000095e+00 (|T^5| = 1.73141594e+00) ==> Suspected discontinuity encountered at r=1.55000095e+00 (|T^5| = 1.52803175e+00) ==> Suspected discontinuity encountered at r=1.56000095e+00 (|T^5| = 1.34578517e+00) ==> Suspected discontinuity encountered at r=1.57000095e+00 (|T^5| = 1.17700583e+00) ==> Suspected discontinuity encountered at r=1.58000095e+00 (|T^5| = 1.04227564e+00) ==> Suspected discontinuity encountered at r=1.02300009e+01 (|T^5| = 3.67001039e+00) ----------------------------------------------------------------------------------------------------- DIMER Be--Hs ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.30000331e+00 -1.48110581e+00 32 64 none Cutoff separation: 8.19626501e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.05934632e-03 ** NO ** 2nd-Deriv -9.04379962e-04 ** NO ** 3rd-Deriv 8.81486384e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.15000,8.19627] at 705 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BeHs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BeHs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BeHs.dat") ==> Suspected discontinuity encountered at r=1.17000165e+00 (|T^5| = 4.07543394e+00) ==> Suspected discontinuity encountered at r=1.18000165e+00 (|T^5| = 3.46881749e+00) ==> Suspected discontinuity encountered at r=1.19000165e+00 (|T^5| = 2.95649837e+00) ==> Suspected discontinuity encountered at r=1.20000165e+00 (|T^5| = 2.52320251e+00) ==> Suspected discontinuity encountered at r=1.21000165e+00 (|T^5| = 2.15624656e+00) ==> Suspected discontinuity encountered at r=1.22000165e+00 (|T^5| = 1.84498883e+00) ==> Suspected discontinuity encountered at r=1.23000165e+00 (|T^5| = 1.58071725e+00) ==> Suspected discontinuity encountered at r=1.24000165e+00 (|T^5| = 1.35593132e+00) ==> Suspected discontinuity encountered at r=1.25000165e+00 (|T^5| = 1.16458455e+00) ==> Suspected discontinuity encountered at r=1.26000165e+00 (|T^5| = 1.00141006e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BeHs.dat") ==> Suspected discontinuity encountered at r=1.17000165e+00 (|T^5| = 6.59586922e+01) ==> Suspected discontinuity encountered at r=1.18000165e+00 (|T^5| = 5.56741227e+01) ==> Suspected discontinuity encountered at r=1.19000165e+00 (|T^5| = 4.70463876e+01) ==> Suspected discontinuity encountered at r=1.20000165e+00 (|T^5| = 3.98254855e+01) ==> Suspected discontinuity encountered at r=1.21000165e+00 (|T^5| = 3.37465264e+01) ==> Suspected discontinuity encountered at r=1.22000165e+00 (|T^5| = 2.86425490e+01) ==> Suspected discontinuity encountered at r=1.23000165e+00 (|T^5| = 2.43509981e+01) ==> Suspected discontinuity encountered at r=1.24000165e+00 (|T^5| = 2.06973119e+01) ==> Suspected discontinuity encountered at r=1.25000165e+00 (|T^5| = 1.76646568e+01) ==> Suspected discontinuity encountered at r=1.26000165e+00 (|T^5| = 1.50419850e+01) ==> Suspected discontinuity encountered at r=1.27000165e+00 (|T^5| = 1.28705518e+01) ==> Suspected discontinuity encountered at r=1.28000165e+00 (|T^5| = 1.09933694e+01) ==> Suspected discontinuity encountered at r=1.29000165e+00 (|T^5| = 9.41942010e+00) ==> Suspected discontinuity encountered at r=1.30000165e+00 (|T^5| = 8.07118492e+00) ==> Suspected discontinuity encountered at r=1.31000165e+00 (|T^5| = 6.93372096e+00) ==> Suspected discontinuity encountered at r=1.32000165e+00 (|T^5| = 5.95347787e+00) ==> Suspected discontinuity encountered at r=1.33000165e+00 (|T^5| = 5.11902962e+00) ==> Suspected discontinuity encountered at r=1.34000165e+00 (|T^5| = 4.41730506e+00) ==> Suspected discontinuity encountered at r=1.35000165e+00 (|T^5| = 3.80025930e+00) ==> Suspected discontinuity encountered at r=1.36000165e+00 (|T^5| = 3.28326949e+00) ==> Suspected discontinuity encountered at r=1.37000165e+00 (|T^5| = 2.83847540e+00) ==> Suspected discontinuity encountered at r=1.38000165e+00 (|T^5| = 2.45179976e+00) ==> Suspected discontinuity encountered at r=1.39000165e+00 (|T^5| = 2.12594757e+00) ==> Suspected discontinuity encountered at r=1.40000165e+00 (|T^5| = 1.84145957e+00) ==> Suspected discontinuity encountered at r=1.41000165e+00 (|T^5| = 1.59659034e+00) ==> Suspected discontinuity encountered at r=1.42000165e+00 (|T^5| = 1.38949905e+00) ==> Suspected discontinuity encountered at r=1.43000165e+00 (|T^5| = 1.20421294e+00) ==> Suspected discontinuity encountered at r=1.44000165e+00 (|T^5| = 1.05200889e+00) ----------------------------------------------------------------------------------------------------- DIMER Be--I ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.35000338e+00 -9.38218573e-01 32 64 none Cutoff separation: 8.37444500e+00 -3.08748621e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -3.08748621e-12 yes 1st-Deriv 6.56774173e-04 ** NO ** 2nd-Deriv -5.48752079e-04 ** NO ** 3rd-Deriv 5.23858974e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.17500,8.37444] at 720 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BeI.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BeI.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BeI.dat") ==> Suspected discontinuity encountered at r=1.19500169e+00 (|T^5| = 2.23947821e+00) ==> Suspected discontinuity encountered at r=1.20500169e+00 (|T^5| = 1.91251464e+00) ==> Suspected discontinuity encountered at r=1.21500169e+00 (|T^5| = 1.63544170e+00) ==> Suspected discontinuity encountered at r=1.22500169e+00 (|T^5| = 1.40027707e+00) ==> Suspected discontinuity encountered at r=1.23500169e+00 (|T^5| = 1.20044433e+00) ==> Suspected discontinuity encountered at r=1.24500169e+00 (|T^5| = 1.03039126e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BeI.dat") ==> Suspected discontinuity encountered at r=1.19500169e+00 (|T^5| = 3.54720212e+01) ==> Suspected discontinuity encountered at r=1.20500169e+00 (|T^5| = 3.00737305e+01) ==> Suspected discontinuity encountered at r=1.21500169e+00 (|T^5| = 2.54828589e+01) ==> Suspected discontinuity encountered at r=1.22500169e+00 (|T^5| = 2.16561167e+01) ==> Suspected discontinuity encountered at r=1.23500169e+00 (|T^5| = 1.84037149e+01) ==> Suspected discontinuity encountered at r=1.24500169e+00 (|T^5| = 1.56841473e+01) ==> Suspected discontinuity encountered at r=1.25500169e+00 (|T^5| = 1.33587921e+01) ==> Suspected discontinuity encountered at r=1.26500169e+00 (|T^5| = 1.14129886e+01) ==> Suspected discontinuity encountered at r=1.27500169e+00 (|T^5| = 9.75027929e+00) ==> Suspected discontinuity encountered at r=1.28500169e+00 (|T^5| = 8.34554879e+00) ==> Suspected discontinuity encountered at r=1.29500169e+00 (|T^5| = 7.15110783e+00) ==> Suspected discontinuity encountered at r=1.30500169e+00 (|T^5| = 6.13012419e+00) ==> Suspected discontinuity encountered at r=1.31500169e+00 (|T^5| = 5.27174716e+00) ==> Suspected discontinuity encountered at r=1.32500169e+00 (|T^5| = 4.52371531e+00) ==> Suspected discontinuity encountered at r=1.33500169e+00 (|T^5| = 3.90248077e+00) ==> Suspected discontinuity encountered at r=1.34500169e+00 (|T^5| = 3.35643434e+00) ==> Suspected discontinuity encountered at r=1.35500169e+00 (|T^5| = 2.89910862e+00) ==> Suspected discontinuity encountered at r=1.36500169e+00 (|T^5| = 2.50186446e+00) ==> Suspected discontinuity encountered at r=1.37500169e+00 (|T^5| = 2.16307932e+00) ==> Suspected discontinuity encountered at r=1.38500169e+00 (|T^5| = 1.87441584e+00) ==> Suspected discontinuity encountered at r=1.39500169e+00 (|T^5| = 1.61961388e+00) ==> Suspected discontinuity encountered at r=1.40500169e+00 (|T^5| = 1.40736583e+00) ==> Suspected discontinuity encountered at r=1.41500169e+00 (|T^5| = 1.22219162e+00) ==> Suspected discontinuity encountered at r=1.42500169e+00 (|T^5| = 1.05922331e+00) ----------------------------------------------------------------------------------------------------- DIMER Be--In ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.38000118e+00 -6.81123074e-01 33 66 none Cutoff separation: 8.48135000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 4.70789703e-04 ** NO ** 2nd-Deriv -3.88413654e-04 ** NO ** 3rd-Deriv 3.66000920e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.19000,8.48135] at 730 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BeIn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BeIn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BeIn.dat") ==> Suspected discontinuity encountered at r=1.21000059e+00 (|T^5| = 1.49490484e+00) ==> Suspected discontinuity encountered at r=1.22000059e+00 (|T^5| = 1.27914397e+00) ==> Suspected discontinuity encountered at r=1.23000059e+00 (|T^5| = 1.09591906e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BeIn.dat") ==> Suspected discontinuity encountered at r=1.21000059e+00 (|T^5| = 2.33962953e+01) ==> Suspected discontinuity encountered at r=1.22000059e+00 (|T^5| = 1.98572663e+01) ==> Suspected discontinuity encountered at r=1.23000059e+00 (|T^5| = 1.68720593e+01) ==> Suspected discontinuity encountered at r=1.24000059e+00 (|T^5| = 1.43636607e+01) ==> Suspected discontinuity encountered at r=1.25000059e+00 (|T^5| = 1.22341986e+01) ==> Suspected discontinuity encountered at r=1.26000059e+00 (|T^5| = 1.04362815e+01) ==> Suspected discontinuity encountered at r=1.27000059e+00 (|T^5| = 8.91570729e+00) ==> Suspected discontinuity encountered at r=1.28000059e+00 (|T^5| = 7.62858411e+00) ==> Suspected discontinuity encountered at r=1.29000059e+00 (|T^5| = 6.52493337e+00) ==> Suspected discontinuity encountered at r=1.30000059e+00 (|T^5| = 5.60116999e+00) ==> Suspected discontinuity encountered at r=1.31000059e+00 (|T^5| = 4.80125025e+00) ==> Suspected discontinuity encountered at r=1.32000059e+00 (|T^5| = 4.13129080e+00) ==> Suspected discontinuity encountered at r=1.33000059e+00 (|T^5| = 3.55024112e+00) ==> Suspected discontinuity encountered at r=1.34000059e+00 (|T^5| = 3.05843314e+00) ==> Suspected discontinuity encountered at r=1.35000059e+00 (|T^5| = 2.63831954e+00) ==> Suspected discontinuity encountered at r=1.36000059e+00 (|T^5| = 2.27542551e+00) ==> Suspected discontinuity encountered at r=1.37000059e+00 (|T^5| = 1.96802239e+00) ==> Suspected discontinuity encountered at r=1.38000059e+00 (|T^5| = 1.69992984e+00) ==> Suspected discontinuity encountered at r=1.39000059e+00 (|T^5| = 1.47408156e+00) ==> Suspected discontinuity encountered at r=1.40000059e+00 (|T^5| = 1.27660267e+00) ==> Suspected discontinuity encountered at r=1.41000059e+00 (|T^5| = 1.10838017e+00) ==> Suspected discontinuity encountered at r=8.45000059e+00 (|T^5| = 6.69792590e+00) ----------------------------------------------------------------------------------------------------- DIMER Be--Ir ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.37000005e+00 -1.45512512e+00 33 66 none Cutoff separation: 8.44570000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.01002940e-03 ** NO ** 2nd-Deriv -8.36803224e-04 ** NO ** 3rd-Deriv 7.91648633e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.18500,8.44570] at 727 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BeIr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BeIr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BeIr.dat") ==> Suspected discontinuity encountered at r=1.20500002e+00 (|T^5| = 3.28391343e+00) ==> Suspected discontinuity encountered at r=1.21500002e+00 (|T^5| = 2.80815145e+00) ==> Suspected discontinuity encountered at r=1.22500002e+00 (|T^5| = 2.40438370e+00) ==> Suspected discontinuity encountered at r=1.23500002e+00 (|T^5| = 2.06123908e+00) ==> Suspected discontinuity encountered at r=1.24500002e+00 (|T^5| = 1.76927339e+00) ==> Suspected discontinuity encountered at r=1.25500002e+00 (|T^5| = 1.52050006e+00) ==> Suspected discontinuity encountered at r=1.26500002e+00 (|T^5| = 1.30826713e+00) ==> Suspected discontinuity encountered at r=1.27500002e+00 (|T^5| = 1.12700316e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BeIr.dat") ==> Suspected discontinuity encountered at r=1.20500002e+00 (|T^5| = 5.16003814e+01) ==> Suspected discontinuity encountered at r=1.21500002e+00 (|T^5| = 4.37905730e+01) ==> Suspected discontinuity encountered at r=1.22500002e+00 (|T^5| = 3.71579896e+01) ==> Suspected discontinuity encountered at r=1.23500002e+00 (|T^5| = 3.16162814e+01) ==> Suspected discontinuity encountered at r=1.24500002e+00 (|T^5| = 2.69228251e+01) ==> Suspected discontinuity encountered at r=1.25500002e+00 (|T^5| = 2.29423286e+01) ==> Suspected discontinuity encountered at r=1.26500002e+00 (|T^5| = 1.95915252e+01) ==> Suspected discontinuity encountered at r=1.27500002e+00 (|T^5| = 1.67440922e+01) ==> Suspected discontinuity encountered at r=1.28500002e+00 (|T^5| = 1.43329099e+01) ==> Suspected discontinuity encountered at r=1.29500002e+00 (|T^5| = 1.22748455e+01) ==> Suspected discontinuity encountered at r=1.30500002e+00 (|T^5| = 1.05258626e+01) ==> Suspected discontinuity encountered at r=1.31500002e+00 (|T^5| = 9.05519988e+00) ==> Suspected discontinuity encountered at r=1.32500002e+00 (|T^5| = 7.76585278e+00) ==> Suspected discontinuity encountered at r=1.33500002e+00 (|T^5| = 6.70024915e+00) ==> Suspected discontinuity encountered at r=1.34500002e+00 (|T^5| = 5.76321398e+00) ==> Suspected discontinuity encountered at r=1.35500002e+00 (|T^5| = 4.97828572e+00) ==> Suspected discontinuity encountered at r=1.36500002e+00 (|T^5| = 4.29730036e+00) ==> Suspected discontinuity encountered at r=1.37500002e+00 (|T^5| = 3.71481896e+00) ==> Suspected discontinuity encountered at r=1.38500002e+00 (|T^5| = 3.21259107e+00) ==> Suspected discontinuity encountered at r=1.39500002e+00 (|T^5| = 2.78783131e+00) ==> Suspected discontinuity encountered at r=1.40500002e+00 (|T^5| = 2.41547060e+00) ==> Suspected discontinuity encountered at r=1.41500002e+00 (|T^5| = 2.09442591e+00) ==> Suspected discontinuity encountered at r=1.42500002e+00 (|T^5| = 1.82392498e+00) ==> Suspected discontinuity encountered at r=1.43500002e+00 (|T^5| = 1.58412201e+00) ==> Suspected discontinuity encountered at r=1.44500002e+00 (|T^5| = 1.37984242e+00) ==> Suspected discontinuity encountered at r=1.45500002e+00 (|T^5| = 1.20214284e+00) ==> Suspected discontinuity encountered at r=1.46500002e+00 (|T^5| = 1.04829773e+00) ==> Suspected discontinuity encountered at r=8.41500002e+00 (|T^5| = 7.47161312e+00) ----------------------------------------------------------------------------------------------------- DIMER Be--K ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.99000318e+00 -5.61722167e-01 34 68 none Cutoff separation: 1.06551500e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.09049178e-04 ** NO ** 2nd-Deriv -2.02966711e-04 ** NO ** 3rd-Deriv 1.52197134e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.49500,10.65515] at 917 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BeK.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BeK.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BeK.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BeK.dat") ==> Suspected discontinuity encountered at r=1.51500159e+00 (|T^5| = 3.38189430e+00) ==> Suspected discontinuity encountered at r=1.52500159e+00 (|T^5| = 2.95438905e+00) ==> Suspected discontinuity encountered at r=1.53500159e+00 (|T^5| = 2.60365109e+00) ==> Suspected discontinuity encountered at r=1.54500159e+00 (|T^5| = 2.27864949e+00) ==> Suspected discontinuity encountered at r=1.55500159e+00 (|T^5| = 2.00856808e+00) ==> Suspected discontinuity encountered at r=1.56500159e+00 (|T^5| = 1.76778037e+00) ==> Suspected discontinuity encountered at r=1.57500159e+00 (|T^5| = 1.55251043e+00) ==> Suspected discontinuity encountered at r=1.58500159e+00 (|T^5| = 1.37289543e+00) ==> Suspected discontinuity encountered at r=1.59500159e+00 (|T^5| = 1.20905543e+00) ==> Suspected discontinuity encountered at r=1.60500159e+00 (|T^5| = 1.06714695e+00) ----------------------------------------------------------------------------------------------------- DIMER Be--Kr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.12000530e+00 -9.95406130e-02 31 62 none Cutoff separation: 7.55482000e+00 -1.54781109e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.54781109e-13 yes 1st-Deriv 7.72407523e-05 ** NO ** 2nd-Deriv -7.15382842e-05 ** NO ** 3rd-Deriv 7.57022263e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.06000,7.55482] at 650 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BeKr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BeKr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BeKr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BeKr.dat") ==> Suspected discontinuity encountered at r=1.08000265e+00 (|T^5| = 8.21603405e+00) ==> Suspected discontinuity encountered at r=1.09000265e+00 (|T^5| = 6.83614912e+00) ==> Suspected discontinuity encountered at r=1.10000265e+00 (|T^5| = 5.70044055e+00) ==> Suspected discontinuity encountered at r=1.11000265e+00 (|T^5| = 4.75811982e+00) ==> Suspected discontinuity encountered at r=1.12000265e+00 (|T^5| = 3.98058409e+00) ==> Suspected discontinuity encountered at r=1.13000265e+00 (|T^5| = 3.33340705e+00) ==> Suspected discontinuity encountered at r=1.14000265e+00 (|T^5| = 2.79740944e+00) ==> Suspected discontinuity encountered at r=1.15000265e+00 (|T^5| = 2.34954301e+00) ==> Suspected discontinuity encountered at r=1.16000265e+00 (|T^5| = 1.97827410e+00) ==> Suspected discontinuity encountered at r=1.17000265e+00 (|T^5| = 1.66579720e+00) ==> Suspected discontinuity encountered at r=1.18000265e+00 (|T^5| = 1.40721050e+00) ==> Suspected discontinuity encountered at r=1.19000265e+00 (|T^5| = 1.18836025e+00) ==> Suspected discontinuity encountered at r=1.20000265e+00 (|T^5| = 1.00625071e+00) ----------------------------------------------------------------------------------------------------- DIMER Be--La ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.03000212e+00 -1.19554861e+00 34 68 none Cutoff separation: 1.07977000e+01 -2.49342842e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -2.49342842e-12 yes 1st-Deriv 6.49081730e-04 ** NO ** 2nd-Deriv -4.20614535e-04 ** NO ** 3rd-Deriv 3.11420547e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.51500,10.79770] at 929 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BeLa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BeLa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BeLa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BeLa.dat") ==> Suspected discontinuity encountered at r=1.53500106e+00 (|T^5| = 6.47123790e+00) ==> Suspected discontinuity encountered at r=1.54500106e+00 (|T^5| = 5.70415243e+00) ==> Suspected discontinuity encountered at r=1.55500106e+00 (|T^5| = 5.01538163e+00) ==> Suspected discontinuity encountered at r=1.56500106e+00 (|T^5| = 4.40892924e+00) ==> Suspected discontinuity encountered at r=1.57500106e+00 (|T^5| = 3.87242090e+00) ==> Suspected discontinuity encountered at r=1.58500106e+00 (|T^5| = 3.43409329e+00) ==> Suspected discontinuity encountered at r=1.59500106e+00 (|T^5| = 3.01702529e+00) ==> Suspected discontinuity encountered at r=1.60500106e+00 (|T^5| = 2.65821277e+00) ==> Suspected discontinuity encountered at r=1.61500106e+00 (|T^5| = 2.36376081e+00) ==> Suspected discontinuity encountered at r=1.62500106e+00 (|T^5| = 2.07643971e+00) ==> Suspected discontinuity encountered at r=1.63500106e+00 (|T^5| = 1.84005242e+00) ==> Suspected discontinuity encountered at r=1.64500106e+00 (|T^5| = 1.63740665e+00) ==> Suspected discontinuity encountered at r=1.65500106e+00 (|T^5| = 1.44065547e+00) ==> Suspected discontinuity encountered at r=1.66500106e+00 (|T^5| = 1.28107941e+00) ==> Suspected discontinuity encountered at r=1.67500106e+00 (|T^5| = 1.13942767e+00) ==> Suspected discontinuity encountered at r=1.68500106e+00 (|T^5| = 1.00814553e+00) ==> Suspected discontinuity encountered at r=1.07650011e+01 (|T^5| = 1.08060088e+01) ----------------------------------------------------------------------------------------------------- DIMER Be--Li ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.24000210e+00 -7.74750094e-01 31 62 none Cutoff separation: 7.98245000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 5.68973559e-04 ** NO ** 2nd-Deriv -4.98738705e-04 ** NO ** 3rd-Deriv 4.99448589e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.12000,7.98245] at 687 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BeLi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BeLi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BeLi.dat") ==> Suspected discontinuity encountered at r=1.14000105e+00 (|T^5| = 2.53827170e+00) ==> Suspected discontinuity encountered at r=1.15000105e+00 (|T^5| = 2.15138910e+00) ==> Suspected discontinuity encountered at r=1.16000105e+00 (|T^5| = 1.82607846e+00) ==> Suspected discontinuity encountered at r=1.17000105e+00 (|T^5| = 1.55212221e+00) ==> Suspected discontinuity encountered at r=1.18000105e+00 (|T^5| = 1.32108319e+00) ==> Suspected discontinuity encountered at r=1.19000105e+00 (|T^5| = 1.12596748e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BeLi.dat") ==> Suspected discontinuity encountered at r=1.14000105e+00 (|T^5| = 4.21620447e+01) ==> Suspected discontinuity encountered at r=1.15000105e+00 (|T^5| = 3.54160335e+01) ==> Suspected discontinuity encountered at r=1.16000105e+00 (|T^5| = 2.98190014e+01) ==> Suspected discontinuity encountered at r=1.17000105e+00 (|T^5| = 2.51154653e+01) ==> Suspected discontinuity encountered at r=1.18000105e+00 (|T^5| = 2.12088622e+01) ==> Suspected discontinuity encountered at r=1.19000105e+00 (|T^5| = 1.79136902e+01) ==> Suspected discontinuity encountered at r=1.20000105e+00 (|T^5| = 1.51697763e+01) ==> Suspected discontinuity encountered at r=1.21000105e+00 (|T^5| = 1.28536834e+01) ==> Suspected discontinuity encountered at r=1.22000105e+00 (|T^5| = 1.09096921e+01) ==> Suspected discontinuity encountered at r=1.23000105e+00 (|T^5| = 9.26917686e+00) ==> Suspected discontinuity encountered at r=1.24000105e+00 (|T^5| = 7.88889729e+00) ==> Suspected discontinuity encountered at r=1.25000105e+00 (|T^5| = 6.72269127e+00) ==> Suspected discontinuity encountered at r=1.26000105e+00 (|T^5| = 5.73205892e+00) ==> Suspected discontinuity encountered at r=1.27000105e+00 (|T^5| = 4.89844045e+00) ==> Suspected discontinuity encountered at r=1.28000105e+00 (|T^5| = 4.19045354e+00) ==> Suspected discontinuity encountered at r=1.29000105e+00 (|T^5| = 3.58262118e+00) ==> Suspected discontinuity encountered at r=1.30000105e+00 (|T^5| = 3.07923189e+00) ==> Suspected discontinuity encountered at r=1.31000105e+00 (|T^5| = 2.63620058e+00) ==> Suspected discontinuity encountered at r=1.32000105e+00 (|T^5| = 2.26813215e+00) ==> Suspected discontinuity encountered at r=1.33000105e+00 (|T^5| = 1.95202824e+00) ==> Suspected discontinuity encountered at r=1.34000105e+00 (|T^5| = 1.67852971e+00) ==> Suspected discontinuity encountered at r=1.35000105e+00 (|T^5| = 1.44953205e+00) ==> Suspected discontinuity encountered at r=1.36000105e+00 (|T^5| = 1.24971995e+00) ==> Suspected discontinuity encountered at r=1.37000105e+00 (|T^5| = 1.08050259e+00) ==> Suspected discontinuity encountered at r=7.95000105e+00 (|T^5| = 1.14515866e+01) ----------------------------------------------------------------------------------------------------- DIMER Be--Lr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.57000033e+00 -8.58812174e-01 32 64 none Cutoff separation: 9.15845001e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 5.49713632e-04 ** NO ** 2nd-Deriv -4.19990476e-04 ** NO ** 3rd-Deriv 3.66402893e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.28500,9.15845] at 788 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BeLr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BeLr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BeLr.dat") ==> Suspected discontinuity encountered at r=1.30500016e+00 (|T^5| = 1.13248749e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BeLr.dat") ==> Suspected discontinuity encountered at r=1.30500016e+00 (|T^5| = 1.64388503e+01) ==> Suspected discontinuity encountered at r=1.31500016e+00 (|T^5| = 1.41148644e+01) ==> Suspected discontinuity encountered at r=1.32500016e+00 (|T^5| = 1.21347712e+01) ==> Suspected discontinuity encountered at r=1.33500016e+00 (|T^5| = 1.04567477e+01) ==> Suspected discontinuity encountered at r=1.34500016e+00 (|T^5| = 8.99745324e+00) ==> Suspected discontinuity encountered at r=1.35500016e+00 (|T^5| = 7.76974896e+00) ==> Suspected discontinuity encountered at r=1.36500016e+00 (|T^5| = 6.70683416e+00) ==> Suspected discontinuity encountered at r=1.37500016e+00 (|T^5| = 5.80218281e+00) ==> Suspected discontinuity encountered at r=1.38500016e+00 (|T^5| = 5.01451311e+00) ==> Suspected discontinuity encountered at r=1.39500016e+00 (|T^5| = 4.35371877e+00) ==> Suspected discontinuity encountered at r=1.40500016e+00 (|T^5| = 3.76671611e+00) ==> Suspected discontinuity encountered at r=1.41500016e+00 (|T^5| = 3.27527010e+00) ==> Suspected discontinuity encountered at r=1.42500016e+00 (|T^5| = 2.84462095e+00) ==> Suspected discontinuity encountered at r=1.43500016e+00 (|T^5| = 2.47333230e+00) ==> Suspected discontinuity encountered at r=1.44500016e+00 (|T^5| = 2.15627111e+00) ==> Suspected discontinuity encountered at r=1.45500016e+00 (|T^5| = 1.87467461e+00) ==> Suspected discontinuity encountered at r=1.46500016e+00 (|T^5| = 1.63950624e+00) ==> Suspected discontinuity encountered at r=1.47500016e+00 (|T^5| = 1.43032779e+00) ==> Suspected discontinuity encountered at r=1.48500016e+00 (|T^5| = 1.24695884e+00) ==> Suspected discontinuity encountered at r=1.49500016e+00 (|T^5| = 1.09585633e+00) ==> Suspected discontinuity encountered at r=9.12500016e+00 (|T^5| = 2.28899852e+00) ----------------------------------------------------------------------------------------------------- DIMER Be--Lu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.83000183e+00 -9.05267496e-01 34 68 none Cutoff separation: 1.00849500e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 5.26228130e-04 ** NO ** 2nd-Deriv -3.65167595e-04 ** NO ** 3rd-Deriv 2.89264045e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.41500,10.08495] at 867 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BeLu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BeLu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BeLu.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BeLu.dat") ==> Suspected discontinuity encountered at r=1.43500091e+00 (|T^5| = 8.28058455e+00) ==> Suspected discontinuity encountered at r=1.44500091e+00 (|T^5| = 7.23156720e+00) ==> Suspected discontinuity encountered at r=1.45500091e+00 (|T^5| = 6.29354208e+00) ==> Suspected discontinuity encountered at r=1.46500091e+00 (|T^5| = 5.48188000e+00) ==> Suspected discontinuity encountered at r=1.47500091e+00 (|T^5| = 4.80425537e+00) ==> Suspected discontinuity encountered at r=1.48500091e+00 (|T^5| = 4.17894076e+00) ==> Suspected discontinuity encountered at r=1.49500091e+00 (|T^5| = 3.67006772e+00) ==> Suspected discontinuity encountered at r=1.50500091e+00 (|T^5| = 3.20544286e+00) ==> Suspected discontinuity encountered at r=1.51500091e+00 (|T^5| = 2.81440727e+00) ==> Suspected discontinuity encountered at r=1.52500091e+00 (|T^5| = 2.45978700e+00) ==> Suspected discontinuity encountered at r=1.53500091e+00 (|T^5| = 2.16861251e+00) ==> Suspected discontinuity encountered at r=1.54500091e+00 (|T^5| = 1.89821365e+00) ==> Suspected discontinuity encountered at r=1.55500091e+00 (|T^5| = 1.67438979e+00) ==> Suspected discontinuity encountered at r=1.56500091e+00 (|T^5| = 1.46564531e+00) ==> Suspected discontinuity encountered at r=1.57500091e+00 (|T^5| = 1.30204759e+00) ==> Suspected discontinuity encountered at r=1.58500091e+00 (|T^5| = 1.13660296e+00) ==> Suspected discontinuity encountered at r=1.59500091e+00 (|T^5| = 1.00901347e+00) ----------------------------------------------------------------------------------------------------- DIMER Be--Lv ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.71000502e+00 -9.88724831e-01 32 64 none Cutoff separation: 9.65735000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 6.00182574e-04 ** NO ** 2nd-Deriv -4.34879579e-04 ** NO ** 3rd-Deriv 3.59838175e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.35500,9.65735] at 831 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BeLv.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BeLv.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BeLv.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BeLv.dat") ==> Suspected discontinuity encountered at r=1.37500251e+00 (|T^5| = 1.26166808e+01) ==> Suspected discontinuity encountered at r=1.38500251e+00 (|T^5| = 1.09313600e+01) ==> Suspected discontinuity encountered at r=1.39500251e+00 (|T^5| = 9.45016056e+00) ==> Suspected discontinuity encountered at r=1.40500251e+00 (|T^5| = 8.21970732e+00) ==> Suspected discontinuity encountered at r=1.41500251e+00 (|T^5| = 7.11573740e+00) ==> Suspected discontinuity encountered at r=1.42500251e+00 (|T^5| = 6.19313050e+00) ==> Suspected discontinuity encountered at r=1.43500251e+00 (|T^5| = 5.38538774e+00) ==> Suspected discontinuity encountered at r=1.44500251e+00 (|T^5| = 4.68983880e+00) ==> Suspected discontinuity encountered at r=1.45500251e+00 (|T^5| = 4.08187488e+00) ==> Suspected discontinuity encountered at r=1.46500251e+00 (|T^5| = 3.57137815e+00) ==> Suspected discontinuity encountered at r=1.47500251e+00 (|T^5| = 3.10121836e+00) ==> Suspected discontinuity encountered at r=1.48500251e+00 (|T^5| = 2.73140769e+00) ==> Suspected discontinuity encountered at r=1.49500251e+00 (|T^5| = 2.36921536e+00) ==> Suspected discontinuity encountered at r=1.50500251e+00 (|T^5| = 2.08927320e+00) ==> Suspected discontinuity encountered at r=1.51500251e+00 (|T^5| = 1.82085481e+00) ==> Suspected discontinuity encountered at r=1.52500251e+00 (|T^5| = 1.60273646e+00) ==> Suspected discontinuity encountered at r=1.53500251e+00 (|T^5| = 1.40327449e+00) ==> Suspected discontinuity encountered at r=1.54500251e+00 (|T^5| = 1.23519597e+00) ==> Suspected discontinuity encountered at r=1.55500251e+00 (|T^5| = 1.08534536e+00) ==> Suspected discontinuity encountered at r=9.62500251e+00 (|T^5| = 1.27782827e+01) ----------------------------------------------------------------------------------------------------- DIMER Be--Mc ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.58000146e+00 -1.03459518e+00 32 64 none Cutoff separation: 9.19405000e+00 -2.59707425e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -2.59707425e-12 yes 1st-Deriv 6.59683319e-04 ** NO ** 2nd-Deriv -5.02047474e-04 ** NO ** 3rd-Deriv 4.36548163e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.29000,9.19405] at 791 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BeMc.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BeMc.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BeMc.dat") ==> Suspected discontinuity encountered at r=1.31000073e+00 (|T^5| = 1.32950997e+00) ==> Suspected discontinuity encountered at r=1.32000073e+00 (|T^5| = 1.15114987e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BeMc.dat") ==> Suspected discontinuity encountered at r=1.31000073e+00 (|T^5| = 1.92150740e+01) ==> Suspected discontinuity encountered at r=1.32000073e+00 (|T^5| = 1.65264839e+01) ==> Suspected discontinuity encountered at r=1.33000073e+00 (|T^5| = 1.42118077e+01) ==> Suspected discontinuity encountered at r=1.34000073e+00 (|T^5| = 1.22353285e+01) ==> Suspected discontinuity encountered at r=1.35000073e+00 (|T^5| = 1.05595729e+01) ==> Suspected discontinuity encountered at r=1.36000073e+00 (|T^5| = 9.10619381e+00) ==> Suspected discontinuity encountered at r=1.37000073e+00 (|T^5| = 7.87473790e+00) ==> Suspected discontinuity encountered at r=1.38000073e+00 (|T^5| = 6.80310785e+00) ==> Suspected discontinuity encountered at r=1.39000073e+00 (|T^5| = 5.90295636e+00) ==> Suspected discontinuity encountered at r=1.40000073e+00 (|T^5| = 5.10354721e+00) ==> Suspected discontinuity encountered at r=1.41000073e+00 (|T^5| = 4.43718904e+00) ==> Suspected discontinuity encountered at r=1.42000073e+00 (|T^5| = 3.85270750e+00) ==> Suspected discontinuity encountered at r=1.43000073e+00 (|T^5| = 3.34544892e+00) ==> Suspected discontinuity encountered at r=1.44000073e+00 (|T^5| = 2.91311535e+00) ==> Suspected discontinuity encountered at r=1.45000073e+00 (|T^5| = 2.54188511e+00) ==> Suspected discontinuity encountered at r=1.46000073e+00 (|T^5| = 2.20908188e+00) ==> Suspected discontinuity encountered at r=1.47000073e+00 (|T^5| = 1.93291043e+00) ==> Suspected discontinuity encountered at r=1.48000073e+00 (|T^5| = 1.68598064e+00) ==> Suspected discontinuity encountered at r=1.49000073e+00 (|T^5| = 1.47624216e+00) ==> Suspected discontinuity encountered at r=1.50000073e+00 (|T^5| = 1.28974956e+00) ==> Suspected discontinuity encountered at r=1.51000073e+00 (|T^5| = 1.12970657e+00) ----------------------------------------------------------------------------------------------------- DIMER Be--Md ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.69000275e+00 -5.17871560e-01 32 64 none Cutoff separation: 9.58605001e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.16704103e-04 ** NO ** 2nd-Deriv -2.31201760e-04 ** NO ** 3rd-Deriv 1.92692556e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.34500,9.58605] at 825 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BeMd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BeMd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BeMd.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BeMd.dat") ==> Suspected discontinuity encountered at r=1.36500138e+00 (|T^5| = 6.99449526e+00) ==> Suspected discontinuity encountered at r=1.37500138e+00 (|T^5| = 6.05156665e+00) ==> Suspected discontinuity encountered at r=1.38500138e+00 (|T^5| = 5.23150042e+00) ==> Suspected discontinuity encountered at r=1.39500138e+00 (|T^5| = 4.53758443e+00) ==> Suspected discontinuity encountered at r=1.40500138e+00 (|T^5| = 3.92859877e+00) ==> Suspected discontinuity encountered at r=1.41500138e+00 (|T^5| = 3.41884912e+00) ==> Suspected discontinuity encountered at r=1.42500138e+00 (|T^5| = 2.96441748e+00) ==> Suspected discontinuity encountered at r=1.43500138e+00 (|T^5| = 2.57803096e+00) ==> Suspected discontinuity encountered at r=1.44500138e+00 (|T^5| = 2.25313691e+00) ==> Suspected discontinuity encountered at r=1.45500138e+00 (|T^5| = 1.95164082e+00) ==> Suspected discontinuity encountered at r=1.46500138e+00 (|T^5| = 1.71167131e+00) ==> Suspected discontinuity encountered at r=1.47500138e+00 (|T^5| = 1.48979556e+00) ==> Suspected discontinuity encountered at r=1.48500138e+00 (|T^5| = 1.30434350e+00) ==> Suspected discontinuity encountered at r=1.49500138e+00 (|T^5| = 1.13888008e+00) ==> Suspected discontinuity encountered at r=9.55500138e+00 (|T^5| = 3.03070914e+00) ----------------------------------------------------------------------------------------------------- DIMER Be--Mg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.37000004e+00 -2.11974588e-01 33 66 none Cutoff separation: 8.44569999e+00 -1.00810259e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.00810259e-12 yes 1st-Deriv 1.47135588e-04 ** NO ** 2nd-Deriv -1.21898462e-04 ** NO ** 3rd-Deriv 1.15386986e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.18500,8.44570] at 727 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BeMg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BeMg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BeMg.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BeMg.dat") ==> Suspected discontinuity encountered at r=1.20500002e+00 (|T^5| = 7.51850029e+00) ==> Suspected discontinuity encountered at r=1.21500002e+00 (|T^5| = 6.37510588e+00) ==> Suspected discontinuity encountered at r=1.22500002e+00 (|T^5| = 5.41644738e+00) ==> Suspected discontinuity encountered at r=1.23500002e+00 (|T^5| = 4.60554193e+00) ==> Suspected discontinuity encountered at r=1.24500002e+00 (|T^5| = 3.91897163e+00) ==> Suspected discontinuity encountered at r=1.25500002e+00 (|T^5| = 3.34512742e+00) ==> Suspected discontinuity encountered at r=1.26500002e+00 (|T^5| = 2.85330035e+00) ==> Suspected discontinuity encountered at r=1.27500002e+00 (|T^5| = 2.43867513e+00) ==> Suspected discontinuity encountered at r=1.28500002e+00 (|T^5| = 2.08798372e+00) ==> Suspected discontinuity encountered at r=1.29500002e+00 (|T^5| = 1.78780876e+00) ==> Suspected discontinuity encountered at r=1.30500002e+00 (|T^5| = 1.53518994e+00) ==> Suspected discontinuity encountered at r=1.31500002e+00 (|T^5| = 1.31623705e+00) ==> Suspected discontinuity encountered at r=1.32500002e+00 (|T^5| = 1.13387757e+00) ==> Suspected discontinuity encountered at r=8.41500002e+00 (|T^5| = 1.08842798e+00) ----------------------------------------------------------------------------------------------------- DIMER Be--Mn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.35000339e+00 -5.85687821e-01 32 64 none Cutoff separation: 8.37444500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 4.09994489e-04 ** NO ** 2nd-Deriv -3.42566829e-04 ** NO ** 3rd-Deriv 3.26865157e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.17500,8.37445] at 720 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BeMn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BeMn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BeMn.dat") ==> Suspected discontinuity encountered at r=1.19500169e+00 (|T^5| = 1.39799279e+00) ==> Suspected discontinuity encountered at r=1.20500169e+00 (|T^5| = 1.19390446e+00) ==> Suspected discontinuity encountered at r=1.21500169e+00 (|T^5| = 1.02093380e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BeMn.dat") ==> Suspected discontinuity encountered at r=1.19500169e+00 (|T^5| = 2.21614243e+01) ==> Suspected discontinuity encountered at r=1.20500169e+00 (|T^5| = 1.87583352e+01) ==> Suspected discontinuity encountered at r=1.21500169e+00 (|T^5| = 1.59182644e+01) ==> Suspected discontinuity encountered at r=1.22500169e+00 (|T^5| = 1.35113402e+01) ==> Suspected discontinuity encountered at r=1.23500169e+00 (|T^5| = 1.14967908e+01) ==> Suspected discontinuity encountered at r=1.24500169e+00 (|T^5| = 9.78090525e+00) ==> Suspected discontinuity encountered at r=1.25500169e+00 (|T^5| = 8.34804853e+00) ==> Suspected discontinuity encountered at r=1.26500169e+00 (|T^5| = 7.12090745e+00) ==> Suspected discontinuity encountered at r=1.27500169e+00 (|T^5| = 6.08673008e+00) ==> Suspected discontinuity encountered at r=1.28500169e+00 (|T^5| = 5.20994879e+00) ==> Suspected discontinuity encountered at r=1.29500169e+00 (|T^5| = 4.46355453e+00) ==> Suspected discontinuity encountered at r=1.30500169e+00 (|T^5| = 3.82884581e+00) ==> Suspected discontinuity encountered at r=1.31500169e+00 (|T^5| = 3.28766065e+00) ==> Suspected discontinuity encountered at r=1.32500169e+00 (|T^5| = 2.82783432e+00) ==> Suspected discontinuity encountered at r=1.33500169e+00 (|T^5| = 2.43212742e+00) ==> Suspected discontinuity encountered at r=1.34500169e+00 (|T^5| = 2.09819922e+00) ==> Suspected discontinuity encountered at r=1.35500169e+00 (|T^5| = 1.80882248e+00) ==> Suspected discontinuity encountered at r=1.36500169e+00 (|T^5| = 1.56168365e+00) ==> Suspected discontinuity encountered at r=1.37500169e+00 (|T^5| = 1.35043163e+00) ==> Suspected discontinuity encountered at r=1.38500169e+00 (|T^5| = 1.16996574e+00) ==> Suspected discontinuity encountered at r=1.39500169e+00 (|T^5| = 1.01066161e+00) ----------------------------------------------------------------------------------------------------- DIMER Be--Mo ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.50000360e+00 -1.59965801e+00 32 64 none Cutoff separation: 8.90899999e+00 -8.25021778e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -8.25021778e-12 yes 1st-Deriv 1.05259570e-03 ** NO ** 2nd-Deriv -8.26701608e-04 ** NO ** 3rd-Deriv 7.41846521e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.25000,8.90900] at 766 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BeMo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BeMo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BeMo.dat") ==> Suspected discontinuity encountered at r=1.27000180e+00 (|T^5| = 2.53404657e+00) ==> Suspected discontinuity encountered at r=1.28000180e+00 (|T^5| = 2.18420503e+00) ==> Suspected discontinuity encountered at r=1.29000180e+00 (|T^5| = 1.88485971e+00) ==> Suspected discontinuity encountered at r=1.30000180e+00 (|T^5| = 1.62837280e+00) ==> Suspected discontinuity encountered at r=1.31000180e+00 (|T^5| = 1.40835058e+00) ==> Suspected discontinuity encountered at r=1.32000180e+00 (|T^5| = 1.21940851e+00) ==> Suspected discontinuity encountered at r=1.33000180e+00 (|T^5| = 1.05695032e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BeMo.dat") ==> Suspected discontinuity encountered at r=1.27000180e+00 (|T^5| = 3.78082010e+01) ==> Suspected discontinuity encountered at r=1.28000180e+00 (|T^5| = 3.23213493e+01) ==> Suspected discontinuity encountered at r=1.29000180e+00 (|T^5| = 2.76686660e+01) ==> Suspected discontinuity encountered at r=1.30000180e+00 (|T^5| = 2.37289540e+01) ==> Suspected discontinuity encountered at r=1.31000180e+00 (|T^5| = 2.03740635e+01) ==> Suspected discontinuity encountered at r=1.32000180e+00 (|T^5| = 1.74975983e+01) ==> Suspected discontinuity encountered at r=1.33000180e+00 (|T^5| = 1.50500237e+01) ==> Suspected discontinuity encountered at r=1.34000180e+00 (|T^5| = 1.29711034e+01) ==> Suspected discontinuity encountered at r=1.35000180e+00 (|T^5| = 1.11822033e+01) ==> Suspected discontinuity encountered at r=1.36000180e+00 (|T^5| = 9.64214703e+00) ==> Suspected discontinuity encountered at r=1.37000180e+00 (|T^5| = 8.34894885e+00) ==> Suspected discontinuity encountered at r=1.38000180e+00 (|T^5| = 7.20407067e+00) ==> Suspected discontinuity encountered at r=1.39000180e+00 (|T^5| = 6.24992766e+00) ==> Suspected discontinuity encountered at r=1.40000180e+00 (|T^5| = 5.41107205e+00) ==> Suspected discontinuity encountered at r=1.41000180e+00 (|T^5| = 4.69731083e+00) ==> Suspected discontinuity encountered at r=1.42000180e+00 (|T^5| = 4.08075772e+00) ==> Suspected discontinuity encountered at r=1.43000180e+00 (|T^5| = 3.54588060e+00) ==> Suspected discontinuity encountered at r=1.44000180e+00 (|T^5| = 3.08477607e+00) ==> Suspected discontinuity encountered at r=1.45000180e+00 (|T^5| = 2.69066713e+00) ==> Suspected discontinuity encountered at r=1.46000180e+00 (|T^5| = 2.34421163e+00) ==> Suspected discontinuity encountered at r=1.47000180e+00 (|T^5| = 2.04168626e+00) ==> Suspected discontinuity encountered at r=1.48000180e+00 (|T^5| = 1.79178836e+00) ==> Suspected discontinuity encountered at r=1.49000180e+00 (|T^5| = 1.55874734e+00) ==> Suspected discontinuity encountered at r=1.50000180e+00 (|T^5| = 1.36976368e+00) ==> Suspected discontinuity encountered at r=1.51000180e+00 (|T^5| = 1.19372365e+00) ==> Suspected discontinuity encountered at r=1.52000180e+00 (|T^5| = 1.05236884e+00) ----------------------------------------------------------------------------------------------------- DIMER Be--Mt ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.25000324e+00 -1.38045290e+00 31 62 none Cutoff separation: 8.01808501e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.00929691e-03 ** NO ** 2nd-Deriv -8.80796116e-04 ** NO ** 3rd-Deriv 8.77640866e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.12500,8.01809] at 690 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BeMt.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BeMt.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BeMt.dat") ==> Suspected discontinuity encountered at r=1.14500162e+00 (|T^5| = 4.39170011e+00) ==> Suspected discontinuity encountered at r=1.15500162e+00 (|T^5| = 3.72500199e+00) ==> Suspected discontinuity encountered at r=1.16500162e+00 (|T^5| = 3.16396017e+00) ==> Suspected discontinuity encountered at r=1.17500162e+00 (|T^5| = 2.69115844e+00) ==> Suspected discontinuity encountered at r=1.18500162e+00 (|T^5| = 2.29213265e+00) ==> Suspected discontinuity encountered at r=1.19500162e+00 (|T^5| = 1.95490838e+00) ==> Suspected discontinuity encountered at r=1.20500162e+00 (|T^5| = 1.66947045e+00) ==> Suspected discontinuity encountered at r=1.21500162e+00 (|T^5| = 1.42759192e+00) ==> Suspected discontinuity encountered at r=1.22500162e+00 (|T^5| = 1.22228933e+00) ==> Suspected discontinuity encountered at r=1.23500162e+00 (|T^5| = 1.04784764e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BeMt.dat") ==> Suspected discontinuity encountered at r=1.14500162e+00 (|T^5| = 7.26371509e+01) ==> Suspected discontinuity encountered at r=1.15500162e+00 (|T^5| = 6.10647805e+01) ==> Suspected discontinuity encountered at r=1.16500162e+00 (|T^5| = 5.14278920e+01) ==> Suspected discontinuity encountered at r=1.17500162e+00 (|T^5| = 4.33770334e+01) ==> Suspected discontinuity encountered at r=1.18500162e+00 (|T^5| = 3.66343738e+01) ==> Suspected discontinuity encountered at r=1.19500162e+00 (|T^5| = 3.09745493e+01) ==> Suspected discontinuity encountered at r=1.20500162e+00 (|T^5| = 2.62499420e+01) ==> Suspected discontinuity encountered at r=1.21500162e+00 (|T^5| = 2.22459771e+01) ==> Suspected discontinuity encountered at r=1.22500162e+00 (|T^5| = 1.89088826e+01) ==> Suspected discontinuity encountered at r=1.23500162e+00 (|T^5| = 1.60642101e+01) ==> Suspected discontinuity encountered at r=1.24500162e+00 (|T^5| = 1.36892164e+01) ==> Suspected discontinuity encountered at r=1.25500162e+00 (|T^5| = 1.16654267e+01) ==> Suspected discontinuity encountered at r=1.26500162e+00 (|T^5| = 9.96109561e+00) ==> Suspected discontinuity encountered at r=1.27500162e+00 (|T^5| = 8.51021684e+00) ==> Suspected discontinuity encountered at r=1.28500162e+00 (|T^5| = 7.28620925e+00) ==> Suspected discontinuity encountered at r=1.29500162e+00 (|T^5| = 6.24307030e+00) ==> Suspected discontinuity encountered at r=1.30500162e+00 (|T^5| = 5.34919447e+00) ==> Suspected discontinuity encountered at r=1.31500162e+00 (|T^5| = 4.60132164e+00) ==> Suspected discontinuity encountered at r=1.32500162e+00 (|T^5| = 3.95208692e+00) ==> Suspected discontinuity encountered at r=1.33500162e+00 (|T^5| = 3.40189740e+00) ==> Suspected discontinuity encountered at r=1.34500162e+00 (|T^5| = 2.93253847e+00) ==> Suspected discontinuity encountered at r=1.35500162e+00 (|T^5| = 2.52943326e+00) ==> Suspected discontinuity encountered at r=1.36500162e+00 (|T^5| = 2.18330707e+00) ==> Suspected discontinuity encountered at r=1.37500162e+00 (|T^5| = 1.88892015e+00) ==> Suspected discontinuity encountered at r=1.38500162e+00 (|T^5| = 1.63500058e+00) ==> Suspected discontinuity encountered at r=1.39500162e+00 (|T^5| = 1.41348334e+00) ==> Suspected discontinuity encountered at r=1.40500162e+00 (|T^5| = 1.23036592e+00) ==> Suspected discontinuity encountered at r=1.41500162e+00 (|T^5| = 1.06266760e+00) ==> Suspected discontinuity encountered at r=7.98500162e+00 (|T^5| = 8.26767732e+00) ----------------------------------------------------------------------------------------------------- DIMER Be--N ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.67000465e+00 -2.36166233e+00 30 60 none Cutoff separation: 5.95120000e+00 -7.34224400e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -7.34224400e-12 yes 1st-Deriv 2.32640554e-03 ** NO ** 2nd-Deriv -2.73524998e-03 ** NO ** 3rd-Deriv 3.67440231e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [0.83500,5.95120] at 512 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BeN.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BeN.dat") ==> Suspected discontinuity encountered at r=8.55002324e-01 (|T^5| = 2.51559355e+00) ==> Suspected discontinuity encountered at r=8.65002324e-01 (|T^5| = 2.04233241e+00) ==> Suspected discontinuity encountered at r=8.75002324e-01 (|T^5| = 1.66205717e+00) ==> Suspected discontinuity encountered at r=8.85002324e-01 (|T^5| = 1.35573698e+00) ==> Suspected discontinuity encountered at r=8.95002324e-01 (|T^5| = 1.10838864e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BeN.dat") ==> Suspected discontinuity encountered at r=8.55002324e-01 (|T^5| = 5.27307869e+01) ==> Suspected discontinuity encountered at r=8.65002324e-01 (|T^5| = 4.23188809e+01) ==> Suspected discontinuity encountered at r=8.75002324e-01 (|T^5| = 3.40482687e+01) ==> Suspected discontinuity encountered at r=8.85002324e-01 (|T^5| = 2.74615015e+01) ==> Suspected discontinuity encountered at r=8.95002324e-01 (|T^5| = 2.22022130e+01) ==> Suspected discontinuity encountered at r=9.05002324e-01 (|T^5| = 1.79923551e+01) ==> Suspected discontinuity encountered at r=9.15002324e-01 (|T^5| = 1.46142814e+01) ==> Suspected discontinuity encountered at r=9.25002324e-01 (|T^5| = 1.18971528e+01) ==> Suspected discontinuity encountered at r=9.35002324e-01 (|T^5| = 9.70649080e+00) ==> Suspected discontinuity encountered at r=9.45002324e-01 (|T^5| = 7.93627798e+00) ==> Suspected discontinuity encountered at r=9.55002324e-01 (|T^5| = 6.50256667e+00) ==> Suspected discontinuity encountered at r=9.65002324e-01 (|T^5| = 5.33886752e+00) ==> Suspected discontinuity encountered at r=9.75002324e-01 (|T^5| = 4.39227392e+00) ==> Suspected discontinuity encountered at r=9.85002324e-01 (|T^5| = 3.62066309e+00) ==> Suspected discontinuity encountered at r=9.95002324e-01 (|T^5| = 2.99040338e+00) ==> Suspected discontinuity encountered at r=1.00500232e+00 (|T^5| = 2.47453306e+00) ==> Suspected discontinuity encountered at r=1.01500232e+00 (|T^5| = 2.05147686e+00) ==> Suspected discontinuity encountered at r=1.02500232e+00 (|T^5| = 1.70384664e+00) ==> Suspected discontinuity encountered at r=1.03500232e+00 (|T^5| = 1.41765783e+00) ==> Suspected discontinuity encountered at r=1.04500232e+00 (|T^5| = 1.18160777e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BeN.dat") ==> Suspected discontinuity encountered at r=8.55002324e-01 (|T^5| = 1.16669900e+03) ==> Suspected discontinuity encountered at r=8.65002324e-01 (|T^5| = 9.25579317e+02) ==> Suspected discontinuity encountered at r=8.75002324e-01 (|T^5| = 7.36190729e+02) ==> Suspected discontinuity encountered at r=8.85002324e-01 (|T^5| = 5.87135812e+02) ==> Suspected discontinuity encountered at r=8.95002324e-01 (|T^5| = 4.69386335e+02) ==> Suspected discontinuity encountered at r=9.05002324e-01 (|T^5| = 3.76221510e+02) ==> Suspected discontinuity encountered at r=9.15002324e-01 (|T^5| = 3.02257777e+02) ==> Suspected discontinuity encountered at r=9.25002324e-01 (|T^5| = 2.43425035e+02) ==> Suspected discontinuity encountered at r=9.35002324e-01 (|T^5| = 1.96479932e+02) ==> Suspected discontinuity encountered at r=9.45002324e-01 (|T^5| = 1.58973876e+02) ==> Suspected discontinuity encountered at r=9.55002324e-01 (|T^5| = 1.28881992e+02) ==> Suspected discontinuity encountered at r=9.65002324e-01 (|T^5| = 1.04742128e+02) ==> Suspected discontinuity encountered at r=9.75002324e-01 (|T^5| = 8.52842473e+01) ==> Suspected discontinuity encountered at r=9.85002324e-01 (|T^5| = 6.96023945e+01) ==> Suspected discontinuity encountered at r=9.95002324e-01 (|T^5| = 5.69038532e+01) ==> Suspected discontinuity encountered at r=1.00500232e+00 (|T^5| = 4.66279897e+01) ==> Suspected discontinuity encountered at r=1.01500232e+00 (|T^5| = 3.82763161e+01) ==> Suspected discontinuity encountered at r=1.02500232e+00 (|T^5| = 3.14854896e+01) ==> Suspected discontinuity encountered at r=1.03500232e+00 (|T^5| = 2.59414608e+01) ==> Suspected discontinuity encountered at r=1.04500232e+00 (|T^5| = 2.14212849e+01) ==> Suspected discontinuity encountered at r=1.05500232e+00 (|T^5| = 1.77141560e+01) ==> Suspected discontinuity encountered at r=1.06500232e+00 (|T^5| = 1.46788363e+01) ==> Suspected discontinuity encountered at r=1.07500232e+00 (|T^5| = 1.21839150e+01) ==> Suspected discontinuity encountered at r=1.08500232e+00 (|T^5| = 1.01271517e+01) ==> Suspected discontinuity encountered at r=1.09500232e+00 (|T^5| = 8.43784649e+00) ==> Suspected discontinuity encountered at r=1.10500232e+00 (|T^5| = 7.03710585e+00) ==> Suspected discontinuity encountered at r=1.11500232e+00 (|T^5| = 5.87858841e+00) ==> Suspected discontinuity encountered at r=1.12500232e+00 (|T^5| = 4.92246608e+00) ==> Suspected discontinuity encountered at r=1.13500232e+00 (|T^5| = 4.12350883e+00) ==> Suspected discontinuity encountered at r=1.14500232e+00 (|T^5| = 3.46317058e+00) ==> Suspected discontinuity encountered at r=1.15500232e+00 (|T^5| = 2.91081988e+00) ==> Suspected discontinuity encountered at r=1.16500232e+00 (|T^5| = 2.45109300e+00) ==> Suspected discontinuity encountered at r=1.17500232e+00 (|T^5| = 2.06691428e+00) ==> Suspected discontinuity encountered at r=1.18500232e+00 (|T^5| = 1.74507508e+00) ==> Suspected discontinuity encountered at r=1.19500232e+00 (|T^5| = 1.47592601e+00) ==> Suspected discontinuity encountered at r=1.20500232e+00 (|T^5| = 1.24975146e+00) ==> Suspected discontinuity encountered at r=1.21500232e+00 (|T^5| = 1.05942389e+00) ----------------------------------------------------------------------------------------------------- DIMER Be--Na ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.62000040e+00 -6.49067261e-01 32 64 none Cutoff separation: 9.33660000e+00 -5.91476629e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -5.91476629e-13 yes 1st-Deriv 4.07539716e-04 ** NO ** 2nd-Deriv -3.05419901e-04 ** NO ** 3rd-Deriv 2.61518742e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.31000,9.33660] at 803 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BeNa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BeNa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BeNa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BeNa.dat") ==> Suspected discontinuity encountered at r=1.33000020e+00 (|T^5| = 1.07392070e+01) ==> Suspected discontinuity encountered at r=1.34000020e+00 (|T^5| = 9.22494026e+00) ==> Suspected discontinuity encountered at r=1.35000020e+00 (|T^5| = 7.97113880e+00) ==> Suspected discontinuity encountered at r=1.36000020e+00 (|T^5| = 6.86931877e+00) ==> Suspected discontinuity encountered at r=1.37000020e+00 (|T^5| = 5.94546981e+00) ==> Suspected discontinuity encountered at r=1.38000020e+00 (|T^5| = 5.13256336e+00) ==> Suspected discontinuity encountered at r=1.39000020e+00 (|T^5| = 4.45029777e+00) ==> Suspected discontinuity encountered at r=1.40000020e+00 (|T^5| = 3.86242774e+00) ==> Suspected discontinuity encountered at r=1.41000020e+00 (|T^5| = 3.33568821e+00) ==> Suspected discontinuity encountered at r=1.42000020e+00 (|T^5| = 2.91481133e+00) ==> Suspected discontinuity encountered at r=1.43000020e+00 (|T^5| = 2.52243654e+00) ==> Suspected discontinuity encountered at r=1.44000020e+00 (|T^5| = 2.20006825e+00) ==> Suspected discontinuity encountered at r=1.45000020e+00 (|T^5| = 1.91459175e+00) ==> Suspected discontinuity encountered at r=1.46000020e+00 (|T^5| = 1.67077174e+00) ==> Suspected discontinuity encountered at r=1.47000020e+00 (|T^5| = 1.45734206e+00) ==> Suspected discontinuity encountered at r=1.48000020e+00 (|T^5| = 1.27118397e+00) ==> Suspected discontinuity encountered at r=1.49000020e+00 (|T^5| = 1.11621736e+00) ----------------------------------------------------------------------------------------------------- DIMER Be--Nb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.60000374e+00 -1.73729684e+00 32 64 none Cutoff separation: 9.26535000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.09920387e-03 ** NO ** 2nd-Deriv -8.30147500e-04 ** NO ** 3rd-Deriv 7.15997932e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.30000,9.26535] at 797 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BeNb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BeNb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BeNb.dat") ==> Suspected discontinuity encountered at r=1.32000187e+00 (|T^5| = 2.12076945e+00) ==> Suspected discontinuity encountered at r=1.33000187e+00 (|T^5| = 1.83826811e+00) ==> Suspected discontinuity encountered at r=1.34000187e+00 (|T^5| = 1.59506802e+00) ==> Suspected discontinuity encountered at r=1.35000187e+00 (|T^5| = 1.38550467e+00) ==> Suspected discontinuity encountered at r=1.36000187e+00 (|T^5| = 1.20473806e+00) ==> Suspected discontinuity encountered at r=1.37000187e+00 (|T^5| = 1.04860586e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BeNb.dat") ==> Suspected discontinuity encountered at r=1.32000187e+00 (|T^5| = 3.03991924e+01) ==> Suspected discontinuity encountered at r=1.33000187e+00 (|T^5| = 2.62188095e+01) ==> Suspected discontinuity encountered at r=1.34000187e+00 (|T^5| = 2.25322307e+01) ==> Suspected discontinuity encountered at r=1.35000187e+00 (|T^5| = 1.94403590e+01) ==> Suspected discontinuity encountered at r=1.36000187e+00 (|T^5| = 1.67955025e+01) ==> Suspected discontinuity encountered at r=1.37000187e+00 (|T^5| = 1.44898098e+01) ==> Suspected discontinuity encountered at r=1.38000187e+00 (|T^5| = 1.25521561e+01) ==> Suspected discontinuity encountered at r=1.39000187e+00 (|T^5| = 1.08537577e+01) ==> Suspected discontinuity encountered at r=1.40000187e+00 (|T^5| = 9.42059625e+00) ==> Suspected discontinuity encountered at r=1.41000187e+00 (|T^5| = 8.16766099e+00) ==> Suspected discontinuity encountered at r=1.42000187e+00 (|T^5| = 7.09567706e+00) ==> Suspected discontinuity encountered at r=1.43000187e+00 (|T^5| = 6.16202806e+00) ==> Suspected discontinuity encountered at r=1.44000187e+00 (|T^5| = 5.38004132e+00) ==> Suspected discontinuity encountered at r=1.45000187e+00 (|T^5| = 4.66147375e+00) ==> Suspected discontinuity encountered at r=1.46000187e+00 (|T^5| = 4.09080871e+00) ==> Suspected discontinuity encountered at r=1.47000187e+00 (|T^5| = 3.54713250e+00) ==> Suspected discontinuity encountered at r=1.48000187e+00 (|T^5| = 3.11403912e+00) ==> Suspected discontinuity encountered at r=1.49000187e+00 (|T^5| = 2.71307629e+00) ==> Suspected discontinuity encountered at r=1.50000187e+00 (|T^5| = 2.38267681e+00) ==> Suspected discontinuity encountered at r=1.51000187e+00 (|T^5| = 2.07612689e+00) ==> Suspected discontinuity encountered at r=1.52000187e+00 (|T^5| = 1.83286777e+00) ==> Suspected discontinuity encountered at r=1.53000187e+00 (|T^5| = 1.59544137e+00) ==> Suspected discontinuity encountered at r=1.54000187e+00 (|T^5| = 1.41045162e+00) ==> Suspected discontinuity encountered at r=1.55000187e+00 (|T^5| = 1.23451481e+00) ==> Suspected discontinuity encountered at r=1.56000187e+00 (|T^5| = 1.08842912e+00) ----------------------------------------------------------------------------------------------------- DIMER Be--Nd ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.97000090e+00 -6.84594515e-01 34 68 none Cutoff separation: 1.05839000e+01 -1.91880398e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.91880398e-12 yes 1st-Deriv 3.79180649e-04 ** NO ** 2nd-Deriv -2.50678212e-04 ** NO ** 3rd-Deriv 1.89349908e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.48500,10.58390] at 910 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BeNd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BeNd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BeNd.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BeNd.dat") ==> Suspected discontinuity encountered at r=1.50500045e+00 (|T^5| = 4.35129826e+00) ==> Suspected discontinuity encountered at r=1.51500045e+00 (|T^5| = 3.77901876e+00) ==> Suspected discontinuity encountered at r=1.52500045e+00 (|T^5| = 3.33738477e+00) ==> Suspected discontinuity encountered at r=1.53500045e+00 (|T^5| = 2.91556594e+00) ==> Suspected discontinuity encountered at r=1.54500045e+00 (|T^5| = 2.57254056e+00) ==> Suspected discontinuity encountered at r=1.55500045e+00 (|T^5| = 2.25204115e+00) ==> Suspected discontinuity encountered at r=1.56500045e+00 (|T^5| = 1.99138969e+00) ==> Suspected discontinuity encountered at r=1.57500045e+00 (|T^5| = 1.74167914e+00) ==> Suspected discontinuity encountered at r=1.58500045e+00 (|T^5| = 1.54695180e+00) ==> Suspected discontinuity encountered at r=1.59500045e+00 (|T^5| = 1.35966007e+00) ==> Suspected discontinuity encountered at r=1.60500045e+00 (|T^5| = 1.19617337e+00) ==> Suspected discontinuity encountered at r=1.61500045e+00 (|T^5| = 1.06540760e+00) ----------------------------------------------------------------------------------------------------- DIMER Be--Ne ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.54000109e+00 -4.56672588e-02 29 58 none Cutoff separation: 5.48793500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 4.87822282e-05 ** NO ** 2nd-Deriv -6.21977742e-05 ** NO ** 3rd-Deriv 9.05727841e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [0.77000,5.48794] at 472 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BeNe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BeNe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BeNe.dat") ==> Suspected discontinuity encountered at r=7.90000547e-01 (|T^5| = 1.71946653e+00) ==> Suspected discontinuity encountered at r=8.00000547e-01 (|T^5| = 1.35544048e+00) ==> Suspected discontinuity encountered at r=8.10000547e-01 (|T^5| = 1.07162751e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BeNe.dat") ==> Suspected discontinuity encountered at r=7.90000547e-01 (|T^5| = 4.11635766e+01) ==> Suspected discontinuity encountered at r=8.00000547e-01 (|T^5| = 3.20447935e+01) ==> Suspected discontinuity encountered at r=8.10000547e-01 (|T^5| = 2.50247070e+01) ==> Suspected discontinuity encountered at r=8.20000547e-01 (|T^5| = 1.96007054e+01) ==> Suspected discontinuity encountered at r=8.30000547e-01 (|T^5| = 1.53977009e+01) ==> Suspected discontinuity encountered at r=8.40000547e-01 (|T^5| = 1.21312608e+01) ==> Suspected discontinuity encountered at r=8.50000547e-01 (|T^5| = 9.58401045e+00) ==> Suspected discontinuity encountered at r=8.60000547e-01 (|T^5| = 7.59308733e+00) ==> Suspected discontinuity encountered at r=8.70000547e-01 (|T^5| = 6.03122691e+00) ==> Suspected discontinuity encountered at r=8.80000547e-01 (|T^5| = 4.80359527e+00) ==> Suspected discontinuity encountered at r=8.90000547e-01 (|T^5| = 3.83551871e+00) ==> Suspected discontinuity encountered at r=9.00000547e-01 (|T^5| = 3.07027000e+00) ==> Suspected discontinuity encountered at r=9.10000547e-01 (|T^5| = 2.46357264e+00) ==> Suspected discontinuity encountered at r=9.20000547e-01 (|T^5| = 1.98157820e+00) ==> Suspected discontinuity encountered at r=9.30000547e-01 (|T^5| = 1.59773339e+00) ==> Suspected discontinuity encountered at r=9.40000547e-01 (|T^5| = 1.29097304e+00) ==> Suspected discontinuity encountered at r=9.50000547e-01 (|T^5| = 1.04559672e+00) ----------------------------------------------------------------------------------------------------- DIMER Be--Nh ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.31999997e+00 -5.44970521e-01 32 64 none Cutoff separation: 8.26754000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.86420371e-04 ** NO ** 2nd-Deriv -3.27046743e-04 ** NO ** 3rd-Deriv 3.16171818e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.16000,8.26754] at 711 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BeNh.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BeNh.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BeNh.dat") ==> Suspected discontinuity encountered at r=1.17999998e+00 (|T^5| = 1.41616124e+00) ==> Suspected discontinuity encountered at r=1.18999998e+00 (|T^5| = 1.20701770e+00) ==> Suspected discontinuity encountered at r=1.19999998e+00 (|T^5| = 1.03012174e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BeNh.dat") ==> Suspected discontinuity encountered at r=1.17999998e+00 (|T^5| = 2.27165520e+01) ==> Suspected discontinuity encountered at r=1.18999998e+00 (|T^5| = 1.92224315e+01) ==> Suspected discontinuity encountered at r=1.19999998e+00 (|T^5| = 1.62454009e+01) ==> Suspected discontinuity encountered at r=1.20999998e+00 (|T^5| = 1.37872029e+01) ==> Suspected discontinuity encountered at r=1.21999998e+00 (|T^5| = 1.16882777e+01) ==> Suspected discontinuity encountered at r=1.22999998e+00 (|T^5| = 9.93912013e+00) ==> Suspected discontinuity encountered at r=1.23999998e+00 (|T^5| = 8.45944958e+00) ==> Suspected discontinuity encountered at r=1.24999998e+00 (|T^5| = 7.19907236e+00) ==> Suspected discontinuity encountered at r=1.25999998e+00 (|T^5| = 6.15120975e+00) ==> Suspected discontinuity encountered at r=1.26999998e+00 (|T^5| = 5.24874877e+00) ==> Suspected discontinuity encountered at r=1.27999998e+00 (|T^5| = 4.48989225e+00) ==> Suspected discontinuity encountered at r=1.28999998e+00 (|T^5| = 3.84610977e+00) ==> Suspected discontinuity encountered at r=1.29999998e+00 (|T^5| = 3.29475162e+00) ==> Suspected discontinuity encountered at r=1.30999998e+00 (|T^5| = 2.83027276e+00) ==> Suspected discontinuity encountered at r=1.31999998e+00 (|T^5| = 2.43038460e+00) ==> Suspected discontinuity encountered at r=1.32999998e+00 (|T^5| = 2.09201898e+00) ==> Suspected discontinuity encountered at r=1.33999998e+00 (|T^5| = 1.80018760e+00) ==> Suspected discontinuity encountered at r=1.34999998e+00 (|T^5| = 1.55438336e+00) ==> Suspected discontinuity encountered at r=1.35999998e+00 (|T^5| = 1.33845886e+00) ==> Suspected discontinuity encountered at r=1.36999998e+00 (|T^5| = 1.16009864e+00) ==> Suspected discontinuity encountered at r=1.37999998e+00 (|T^5| = 1.00075590e+00) ----------------------------------------------------------------------------------------------------- DIMER Be--Ni ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.20000317e+00 -1.08947054e+00 31 62 none Cutoff separation: 7.83991000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 8.14650125e-04 ** NO ** 2nd-Deriv -7.27071712e-04 ** NO ** 3rd-Deriv 7.41345165e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.10000,7.83991] at 674 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BeNi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BeNi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BeNi.dat") ==> Suspected discontinuity encountered at r=1.12000158e+00 (|T^5| = 4.01965402e+00) ==> Suspected discontinuity encountered at r=1.13000158e+00 (|T^5| = 3.39697908e+00) ==> Suspected discontinuity encountered at r=1.14000158e+00 (|T^5| = 2.87504486e+00) ==> Suspected discontinuity encountered at r=1.15000158e+00 (|T^5| = 2.43680438e+00) ==> Suspected discontinuity encountered at r=1.16000158e+00 (|T^5| = 2.06832298e+00) ==> Suspected discontinuity encountered at r=1.17000158e+00 (|T^5| = 1.75802264e+00) ==> Suspected discontinuity encountered at r=1.18000158e+00 (|T^5| = 1.49632190e+00) ==> Suspected discontinuity encountered at r=1.19000158e+00 (|T^5| = 1.27531234e+00) ==> Suspected discontinuity encountered at r=1.20000158e+00 (|T^5| = 1.08839216e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BeNi.dat") ==> Suspected discontinuity encountered at r=1.12000158e+00 (|T^5| = 6.79628622e+01) ==> Suspected discontinuity encountered at r=1.13000158e+00 (|T^5| = 5.69252238e+01) ==> Suspected discontinuity encountered at r=1.14000158e+00 (|T^5| = 4.77471488e+01) ==> Suspected discontinuity encountered at r=1.15000158e+00 (|T^5| = 4.01308454e+01) ==> Suspected discontinuity encountered at r=1.16000158e+00 (|T^5| = 3.37636146e+01) ==> Suspected discontinuity encountered at r=1.17000158e+00 (|T^5| = 2.84587735e+01) ==> Suspected discontinuity encountered at r=1.18000158e+00 (|T^5| = 2.40080895e+01) ==> Suspected discontinuity encountered at r=1.19000158e+00 (|T^5| = 2.03077254e+01) ==> Suspected discontinuity encountered at r=1.20000158e+00 (|T^5| = 1.71714691e+01) ==> Suspected discontinuity encountered at r=1.21000158e+00 (|T^5| = 1.45654865e+01) ==> Suspected discontinuity encountered at r=1.22000158e+00 (|T^5| = 1.23479190e+01) ==> Suspected discontinuity encountered at r=1.23000158e+00 (|T^5| = 1.05096591e+01) ==> Suspected discontinuity encountered at r=1.24000158e+00 (|T^5| = 8.93011533e+00) ==> Suspected discontinuity encountered at r=1.25000158e+00 (|T^5| = 7.61328732e+00) ==> Suspected discontinuity encountered at r=1.26000158e+00 (|T^5| = 6.49426057e+00) ==> Suspected discontinuity encountered at r=1.27000158e+00 (|T^5| = 5.55007198e+00) ==> Suspected discontinuity encountered at r=1.28000158e+00 (|T^5| = 4.74092178e+00) ==> Suspected discontinuity encountered at r=1.29000158e+00 (|T^5| = 4.06360882e+00) ==> Suspected discontinuity encountered at r=1.30000158e+00 (|T^5| = 3.48384342e+00) ==> Suspected discontinuity encountered at r=1.31000158e+00 (|T^5| = 2.98679918e+00) ==> Suspected discontinuity encountered at r=1.32000158e+00 (|T^5| = 2.56959037e+00) ==> Suspected discontinuity encountered at r=1.33000158e+00 (|T^5| = 2.20943316e+00) ==> Suspected discontinuity encountered at r=1.34000158e+00 (|T^5| = 1.90260770e+00) ==> Suspected discontinuity encountered at r=1.35000158e+00 (|T^5| = 1.64044704e+00) ==> Suspected discontinuity encountered at r=1.36000158e+00 (|T^5| = 1.41623374e+00) ==> Suspected discontinuity encountered at r=1.37000158e+00 (|T^5| = 1.22348225e+00) ==> Suspected discontinuity encountered at r=1.38000158e+00 (|T^5| = 1.05765512e+00) ----------------------------------------------------------------------------------------------------- DIMER Be--No ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.72000055e+00 -2.59053522e-01 32 64 none Cutoff separation: 9.69300000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.56671184e-04 ** NO ** 2nd-Deriv -1.13102617e-04 ** NO ** 3rd-Deriv 9.32432010e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.36000,9.69300] at 834 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BeNo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BeNo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BeNo.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BeNo.dat") ==> Suspected discontinuity encountered at r=1.38000027e+00 (|T^5| = 3.21796409e+00) ==> Suspected discontinuity encountered at r=1.39000027e+00 (|T^5| = 2.78206335e+00) ==> Suspected discontinuity encountered at r=1.40000027e+00 (|T^5| = 2.41321546e+00) ==> Suspected discontinuity encountered at r=1.41000027e+00 (|T^5| = 2.09420675e+00) ==> Suspected discontinuity encountered at r=1.42000027e+00 (|T^5| = 1.81866154e+00) ==> Suspected discontinuity encountered at r=1.43000027e+00 (|T^5| = 1.57985372e+00) ==> Suspected discontinuity encountered at r=1.44000027e+00 (|T^5| = 1.37753929e+00) ==> Suspected discontinuity encountered at r=1.45000027e+00 (|T^5| = 1.19658768e+00) ==> Suspected discontinuity encountered at r=1.46000027e+00 (|T^5| = 1.04678043e+00) ==> Suspected discontinuity encountered at r=9.66000027e+00 (|T^5| = 1.86635493e+00) ----------------------------------------------------------------------------------------------------- DIMER Be--Np ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.86000524e+00 -1.29156022e+00 34 68 none Cutoff separation: 1.01919000e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 7.42886746e-04 ** NO ** 2nd-Deriv -5.10010949e-04 ** NO ** 3rd-Deriv 3.99817297e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.43000,10.19190] at 877 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BeNp.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BeNp.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BeNp.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BeNp.dat") ==> Suspected discontinuity encountered at r=1.45000262e+00 (|T^5| = 1.09150651e+01) ==> Suspected discontinuity encountered at r=1.46000262e+00 (|T^5| = 9.51130841e+00) ==> Suspected discontinuity encountered at r=1.47000262e+00 (|T^5| = 8.31340089e+00) ==> Suspected discontinuity encountered at r=1.48000262e+00 (|T^5| = 7.24650432e+00) ==> Suspected discontinuity encountered at r=1.49000262e+00 (|T^5| = 6.34762613e+00) ==> Suspected discontinuity encountered at r=1.50000262e+00 (|T^5| = 5.55165636e+00) ==> Suspected discontinuity encountered at r=1.51000262e+00 (|T^5| = 4.86037136e+00) ==> Suspected discontinuity encountered at r=1.52000262e+00 (|T^5| = 4.26002173e+00) ==> Suspected discontinuity encountered at r=1.53000262e+00 (|T^5| = 3.74609256e+00) ==> Suspected discontinuity encountered at r=1.54000262e+00 (|T^5| = 3.27382450e+00) ==> Suspected discontinuity encountered at r=1.55000262e+00 (|T^5| = 2.89733168e+00) ==> Suspected discontinuity encountered at r=1.56000262e+00 (|T^5| = 2.52810735e+00) ==> Suspected discontinuity encountered at r=1.57000262e+00 (|T^5| = 2.24501899e+00) ==> Suspected discontinuity encountered at r=1.58000262e+00 (|T^5| = 1.95764816e+00) ==> Suspected discontinuity encountered at r=1.59000262e+00 (|T^5| = 1.74752574e+00) ==> Suspected discontinuity encountered at r=1.60000262e+00 (|T^5| = 1.52282469e+00) ==> Suspected discontinuity encountered at r=1.61000262e+00 (|T^5| = 1.35814739e+00) ==> Suspected discontinuity encountered at r=1.62000262e+00 (|T^5| = 1.19380894e+00) ==> Suspected discontinuity encountered at r=1.63000262e+00 (|T^5| = 1.05741284e+00) ==> Suspected discontinuity encountered at r=1.01600026e+01 (|T^5| = 1.20154896e+01) ----------------------------------------------------------------------------------------------------- DIMER Be--O ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.62000458e+00 -1.71214410e+00 29 58 none Cutoff separation: 5.77302500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.73862889e-03 ** NO ** 2nd-Deriv -2.10730463e-03 ** NO ** 3rd-Deriv 2.91692975e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [0.81000,5.77303] at 497 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BeO.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BeO.dat") ==> Suspected discontinuity encountered at r=8.30002288e-01 (|T^5| = 2.15483776e+00) ==> Suspected discontinuity encountered at r=8.40002288e-01 (|T^5| = 1.73860256e+00) ==> Suspected discontinuity encountered at r=8.50002288e-01 (|T^5| = 1.40631263e+00) ==> Suspected discontinuity encountered at r=8.60002288e-01 (|T^5| = 1.14033774e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BeO.dat") ==> Suspected discontinuity encountered at r=8.30002288e-01 (|T^5| = 4.65241959e+01) ==> Suspected discontinuity encountered at r=8.40002288e-01 (|T^5| = 3.70935340e+01) ==> Suspected discontinuity encountered at r=8.50002288e-01 (|T^5| = 2.96534771e+01) ==> Suspected discontinuity encountered at r=8.60002288e-01 (|T^5| = 2.37674955e+01) ==> Suspected discontinuity encountered at r=8.70002288e-01 (|T^5| = 1.90983661e+01) ==> Suspected discontinuity encountered at r=8.80002288e-01 (|T^5| = 1.53846631e+01) ==> Suspected discontinuity encountered at r=8.90002288e-01 (|T^5| = 1.24232361e+01) ==> Suspected discontinuity encountered at r=9.00002288e-01 (|T^5| = 1.00557060e+01) ==> Suspected discontinuity encountered at r=9.10002288e-01 (|T^5| = 8.15827616e+00) ==> Suspected discontinuity encountered at r=9.20002288e-01 (|T^5| = 6.63392651e+00) ==> Suspected discontinuity encountered at r=9.30002288e-01 (|T^5| = 5.40638973e+00) ==> Suspected discontinuity encountered at r=9.40002288e-01 (|T^5| = 4.41558473e+00) ==> Suspected discontinuity encountered at r=9.50002288e-01 (|T^5| = 3.61403234e+00) ==> Suspected discontinuity encountered at r=9.60002288e-01 (|T^5| = 2.96416010e+00) ==> Suspected discontinuity encountered at r=9.70002288e-01 (|T^5| = 2.43609865e+00) ==> Suspected discontinuity encountered at r=9.80002288e-01 (|T^5| = 2.00612108e+00) ==> Suspected discontinuity encountered at r=9.90002288e-01 (|T^5| = 1.65526086e+00) ==> Suspected discontinuity encountered at r=1.00000229e+00 (|T^5| = 1.36839215e+00) ==> Suspected discontinuity encountered at r=1.01000229e+00 (|T^5| = 1.13335917e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BeO.dat") ==> Suspected discontinuity encountered at r=8.30002288e-01 (|T^5| = 1.06028863e+03) ==> Suspected discontinuity encountered at r=8.40002288e-01 (|T^5| = 8.35332474e+02) ==> Suspected discontinuity encountered at r=8.50002288e-01 (|T^5| = 6.59988050e+02) ==> Suspected discontinuity encountered at r=8.60002288e-01 (|T^5| = 5.22851369e+02) ==> Suspected discontinuity encountered at r=8.70002288e-01 (|T^5| = 4.15352317e+02) ==> Suspected discontinuity encountered at r=8.80002288e-01 (|T^5| = 3.30789875e+02) ==> Suspected discontinuity encountered at r=8.90002288e-01 (|T^5| = 2.64146365e+02) ==> Suspected discontinuity encountered at r=9.00002288e-01 (|T^5| = 2.11439250e+02) ==> Suspected discontinuity encountered at r=9.10002288e-01 (|T^5| = 1.69668784e+02) ==> Suspected discontinuity encountered at r=9.20002288e-01 (|T^5| = 1.36477651e+02) ==> Suspected discontinuity encountered at r=9.30002288e-01 (|T^5| = 1.10038299e+02) ==> Suspected discontinuity encountered at r=9.40002288e-01 (|T^5| = 8.89198090e+01) ==> Suspected discontinuity encountered at r=9.50002288e-01 (|T^5| = 7.20173816e+01) ==> Suspected discontinuity encountered at r=9.60002288e-01 (|T^5| = 5.84604263e+01) ==> Suspected discontinuity encountered at r=9.70002288e-01 (|T^5| = 4.75480222e+01) ==> Suspected discontinuity encountered at r=9.80002288e-01 (|T^5| = 3.87669289e+01) ==> Suspected discontinuity encountered at r=9.90002288e-01 (|T^5| = 3.16583779e+01) ==> Suspected discontinuity encountered at r=1.00000229e+00 (|T^5| = 2.59174054e+01) ==> Suspected discontinuity encountered at r=1.01000229e+00 (|T^5| = 2.12547850e+01) ==> Suspected discontinuity encountered at r=1.02000229e+00 (|T^5| = 1.74630570e+01) ==> Suspected discontinuity encountered at r=1.03000229e+00 (|T^5| = 1.43782090e+01) ==> Suspected discontinuity encountered at r=1.04000229e+00 (|T^5| = 1.18591257e+01) ==> Suspected discontinuity encountered at r=1.05000229e+00 (|T^5| = 9.80002913e+00) ==> Suspected discontinuity encountered at r=1.06000229e+00 (|T^5| = 8.11100449e+00) ==> Suspected discontinuity encountered at r=1.07000229e+00 (|T^5| = 6.72756020e+00) ==> Suspected discontinuity encountered at r=1.08000229e+00 (|T^5| = 5.58761052e+00) ==> Suspected discontinuity encountered at r=1.09000229e+00 (|T^5| = 4.65018128e+00) ==> Suspected discontinuity encountered at r=1.10000229e+00 (|T^5| = 3.87540087e+00) ==> Suspected discontinuity encountered at r=1.11000229e+00 (|T^5| = 3.23557645e+00) ==> Suspected discontinuity encountered at r=1.12000229e+00 (|T^5| = 2.70565948e+00) ==> Suspected discontinuity encountered at r=1.13000229e+00 (|T^5| = 2.26556230e+00) ==> Suspected discontinuity encountered at r=1.14000229e+00 (|T^5| = 1.90106199e+00) ==> Suspected discontinuity encountered at r=1.15000229e+00 (|T^5| = 1.59633027e+00) ==> Suspected discontinuity encountered at r=1.16000229e+00 (|T^5| = 1.34363903e+00) ==> Suspected discontinuity encountered at r=1.17000229e+00 (|T^5| = 1.13174704e+00) ==> Suspected discontinuity encountered at r=5.74000229e+00 (|T^5| = 1.85658822e+00) ----------------------------------------------------------------------------------------------------- DIMER Be--Og ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.53000140e+00 -1.05187405e-01 32 64 none Cutoff separation: 9.01590000e+00 -1.40232674e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.40232674e-13 yes 1st-Deriv 6.83940084e-05 ** NO ** 2nd-Deriv -5.30792919e-05 ** NO ** 3rd-Deriv 4.70663232e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.26500,9.01590] at 776 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BeOg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BeOg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BeOg.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BeOg.dat") ==> Suspected discontinuity encountered at r=1.28500070e+00 (|T^5| = 2.26874133e+00) ==> Suspected discontinuity encountered at r=1.29500070e+00 (|T^5| = 1.94464410e+00) ==> Suspected discontinuity encountered at r=1.30500070e+00 (|T^5| = 1.66808884e+00) ==> Suspected discontinuity encountered at r=1.31500070e+00 (|T^5| = 1.43197794e+00) ==> Suspected discontinuity encountered at r=1.32500070e+00 (|T^5| = 1.23098594e+00) ==> Suspected discontinuity encountered at r=1.33500070e+00 (|T^5| = 1.06139186e+00) ----------------------------------------------------------------------------------------------------- DIMER Be--Os ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.40000346e+00 -1.56122263e+00 33 66 none Cutoff separation: 8.55265000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.07009968e-03 ** NO ** 2nd-Deriv -8.75485352e-04 ** NO ** 3rd-Deriv 8.17871398e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.20000,8.55265] at 736 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BeOs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BeOs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BeOs.dat") ==> Suspected discontinuity encountered at r=1.22000173e+00 (|T^5| = 3.24181398e+00) ==> Suspected discontinuity encountered at r=1.23000173e+00 (|T^5| = 2.77744599e+00) ==> Suspected discontinuity encountered at r=1.24000173e+00 (|T^5| = 2.38254840e+00) ==> Suspected discontinuity encountered at r=1.25000173e+00 (|T^5| = 2.04633413e+00) ==> Suspected discontinuity encountered at r=1.26000173e+00 (|T^5| = 1.75966155e+00) ==> Suspected discontinuity encountered at r=1.27000173e+00 (|T^5| = 1.51495215e+00) ==> Suspected discontinuity encountered at r=1.28000173e+00 (|T^5| = 1.30580959e+00) ==> Suspected discontinuity encountered at r=1.29000173e+00 (|T^5| = 1.12681414e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BeOs.dat") ==> Suspected discontinuity encountered at r=1.22000173e+00 (|T^5| = 5.03228940e+01) ==> Suspected discontinuity encountered at r=1.23000173e+00 (|T^5| = 4.27742656e+01) ==> Suspected discontinuity encountered at r=1.24000173e+00 (|T^5| = 3.63812337e+01) ==> Suspected discontinuity encountered at r=1.25000173e+00 (|T^5| = 3.10173299e+01) ==> Suspected discontinuity encountered at r=1.26000173e+00 (|T^5| = 2.64447237e+01) ==> Suspected discontinuity encountered at r=1.27000173e+00 (|T^5| = 2.26043050e+01) ==> Suspected discontinuity encountered at r=1.28000173e+00 (|T^5| = 1.93175522e+01) ==> Suspected discontinuity encountered at r=1.29000173e+00 (|T^5| = 1.65510429e+01) ==> Suspected discontinuity encountered at r=1.30000173e+00 (|T^5| = 1.41859233e+01) ==> Suspected discontinuity encountered at r=1.31000173e+00 (|T^5| = 1.21771308e+01) ==> Suspected discontinuity encountered at r=1.32000173e+00 (|T^5| = 1.04598194e+01) ==> Suspected discontinuity encountered at r=1.33000173e+00 (|T^5| = 9.00434935e+00) ==> Suspected discontinuity encountered at r=1.34000173e+00 (|T^5| = 7.75117933e+00) ==> Suspected discontinuity encountered at r=1.35000173e+00 (|T^5| = 6.68269838e+00) ==> Suspected discontinuity encountered at r=1.36000173e+00 (|T^5| = 5.77081669e+00) ==> Suspected discontinuity encountered at r=1.37000173e+00 (|T^5| = 4.98450933e+00) ==> Suspected discontinuity encountered at r=1.38000173e+00 (|T^5| = 4.31125737e+00) ==> Suspected discontinuity encountered at r=1.39000173e+00 (|T^5| = 3.73472665e+00) ==> Suspected discontinuity encountered at r=1.40000173e+00 (|T^5| = 3.23429593e+00) ==> Suspected discontinuity encountered at r=1.41000173e+00 (|T^5| = 2.80952460e+00) ==> Suspected discontinuity encountered at r=1.42000173e+00 (|T^5| = 2.43883386e+00) ==> Suspected discontinuity encountered at r=1.43000173e+00 (|T^5| = 2.11844951e+00) ==> Suspected discontinuity encountered at r=1.44000173e+00 (|T^5| = 1.84585333e+00) ==> Suspected discontinuity encountered at r=1.45000173e+00 (|T^5| = 1.60732481e+00) ==> Suspected discontinuity encountered at r=1.46000173e+00 (|T^5| = 1.40151143e+00) ==> Suspected discontinuity encountered at r=1.47000173e+00 (|T^5| = 1.22079372e+00) ==> Suspected discontinuity encountered at r=1.48000173e+00 (|T^5| = 1.07065427e+00) ==> Suspected discontinuity encountered at r=8.52000173e+00 (|T^5| = 1.79437027e+01) ----------------------------------------------------------------------------------------------------- DIMER Be--P ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.03000067e+00 -1.69604232e+00 32 64 none Cutoff separation: 7.23409500e+00 -3.13509592e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -3.13509592e-12 yes 1st-Deriv 1.37441436e-03 ** NO ** 2nd-Deriv -1.32938148e-03 ** NO ** 3rd-Deriv 1.46912812e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.01500,7.23409] at 622 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BeP.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BeP.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BeP.dat") ==> Suspected discontinuity encountered at r=1.03500034e+00 (|T^5| = 1.06173493e+01) ==> Suspected discontinuity encountered at r=1.04500034e+00 (|T^5| = 8.85053790e+00) ==> Suspected discontinuity encountered at r=1.05500034e+00 (|T^5| = 7.39047846e+00) ==> Suspected discontinuity encountered at r=1.06500034e+00 (|T^5| = 6.18169815e+00) ==> Suspected discontinuity encountered at r=1.07500034e+00 (|T^5| = 5.17926280e+00) ==> Suspected discontinuity encountered at r=1.08500034e+00 (|T^5| = 4.34643152e+00) ==> Suspected discontinuity encountered at r=1.09500034e+00 (|T^5| = 3.65336988e+00) ==> Suspected discontinuity encountered at r=1.10500034e+00 (|T^5| = 3.07565210e+00) ==> Suspected discontinuity encountered at r=1.11500034e+00 (|T^5| = 2.59327461e+00) ==> Suspected discontinuity encountered at r=1.12500034e+00 (|T^5| = 2.18987475e+00) ==> Suspected discontinuity encountered at r=1.13500034e+00 (|T^5| = 1.85197503e+00) ==> Suspected discontinuity encountered at r=1.14500034e+00 (|T^5| = 1.56850570e+00) ==> Suspected discontinuity encountered at r=1.15500034e+00 (|T^5| = 1.33033219e+00) ==> Suspected discontinuity encountered at r=1.16500034e+00 (|T^5| = 1.12992166e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BeP.dat") ==> Suspected discontinuity encountered at r=1.03500034e+00 (|T^5| = 1.94207530e+02) ==> Suspected discontinuity encountered at r=1.04500034e+00 (|T^5| = 1.60307221e+02) ==> Suspected discontinuity encountered at r=1.05500034e+00 (|T^5| = 1.32628505e+02) ==> Suspected discontinuity encountered at r=1.06500034e+00 (|T^5| = 1.09880810e+02) ==> Suspected discontinuity encountered at r=1.07500034e+00 (|T^5| = 9.12274191e+01) ==> Suspected discontinuity encountered at r=1.08500034e+00 (|T^5| = 7.58394551e+01) ==> Suspected discontinuity encountered at r=1.09500034e+00 (|T^5| = 6.31790916e+01) ==> Suspected discontinuity encountered at r=1.10500034e+00 (|T^5| = 5.27025298e+01) ==> Suspected discontinuity encountered at r=1.11500034e+00 (|T^5| = 4.40447701e+01) ==> Suspected discontinuity encountered at r=1.12500034e+00 (|T^5| = 3.68667273e+01) ==> Suspected discontinuity encountered at r=1.13500034e+00 (|T^5| = 3.08973160e+01) ==> Suspected discontinuity encountered at r=1.14500034e+00 (|T^5| = 2.59483048e+01) ==> Suspected discontinuity encountered at r=1.15500034e+00 (|T^5| = 2.18136608e+01) ==> Suspected discontinuity encountered at r=1.16500034e+00 (|T^5| = 1.83728646e+01) ==> Suspected discontinuity encountered at r=1.17500034e+00 (|T^5| = 1.54924256e+01) ==> Suspected discontinuity encountered at r=1.18500034e+00 (|T^5| = 1.30874813e+01) ==> Suspected discontinuity encountered at r=1.19500034e+00 (|T^5| = 1.10624733e+01) ==> Suspected discontinuity encountered at r=1.20500034e+00 (|T^5| = 9.37546510e+00) ==> Suspected discontinuity encountered at r=1.21500034e+00 (|T^5| = 7.94685325e+00) ==> Suspected discontinuity encountered at r=1.22500034e+00 (|T^5| = 6.75125580e+00) ==> Suspected discontinuity encountered at r=1.23500034e+00 (|T^5| = 5.73755279e+00) ==> Suspected discontinuity encountered at r=1.24500034e+00 (|T^5| = 4.89036820e+00) ==> Suspected discontinuity encountered at r=1.25500034e+00 (|T^5| = 4.16300414e+00) ==> Suspected discontinuity encountered at r=1.26500034e+00 (|T^5| = 3.55900032e+00) ==> Suspected discontinuity encountered at r=1.27500034e+00 (|T^5| = 3.03809900e+00) ==> Suspected discontinuity encountered at r=1.28500034e+00 (|T^5| = 2.60148847e+00) ==> Suspected discontinuity encountered at r=1.29500034e+00 (|T^5| = 2.22858942e+00) ==> Suspected discontinuity encountered at r=1.30500034e+00 (|T^5| = 1.91076264e+00) ==> Suspected discontinuity encountered at r=1.31500034e+00 (|T^5| = 1.64205021e+00) ==> Suspected discontinuity encountered at r=1.32500034e+00 (|T^5| = 1.41030865e+00) ==> Suspected discontinuity encountered at r=1.33500034e+00 (|T^5| = 1.21552681e+00) ==> Suspected discontinuity encountered at r=1.34500034e+00 (|T^5| = 1.04556757e+00) ----------------------------------------------------------------------------------------------------- DIMER Be--Pa ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.95999977e+00 -8.17774992e-01 34 68 none Cutoff separation: 1.05482500e+01 -1.61177820e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.61177820e-12 yes 1st-Deriv 4.54479548e-04 ** NO ** 2nd-Deriv -3.01474150e-04 ** NO ** 3rd-Deriv 2.28488270e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.48000,10.54825] at 907 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BePa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BePa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BePa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BePa.dat") ==> Suspected discontinuity encountered at r=1.49999988e+00 (|T^5| = 5.30180529e+00) ==> Suspected discontinuity encountered at r=1.50999988e+00 (|T^5| = 4.65674027e+00) ==> Suspected discontinuity encountered at r=1.51999988e+00 (|T^5| = 4.07094960e+00) ==> Suspected discontinuity encountered at r=1.52999988e+00 (|T^5| = 3.58455858e+00) ==> Suspected discontinuity encountered at r=1.53999988e+00 (|T^5| = 3.13017205e+00) ==> Suspected discontinuity encountered at r=1.54999988e+00 (|T^5| = 2.77219682e+00) ==> Suspected discontinuity encountered at r=1.55999988e+00 (|T^5| = 2.42094539e+00) ==> Suspected discontinuity encountered at r=1.56999988e+00 (|T^5| = 2.13940208e+00) ==> Suspected discontinuity encountered at r=1.57999988e+00 (|T^5| = 1.88433297e+00) ==> Suspected discontinuity encountered at r=1.58999988e+00 (|T^5| = 1.66145570e+00) ==> Suspected discontinuity encountered at r=1.59999988e+00 (|T^5| = 1.46086152e+00) ==> Suspected discontinuity encountered at r=1.60999988e+00 (|T^5| = 1.30067947e+00) ==> Suspected discontinuity encountered at r=1.61999988e+00 (|T^5| = 1.13769006e+00) ==> Suspected discontinuity encountered at r=1.62999988e+00 (|T^5| = 1.01686425e+00) ----------------------------------------------------------------------------------------------------- DIMER Be--Pb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.42000011e+00 -7.00849324e-01 33 66 none Cutoff separation: 8.62390000e+00 -7.07056592e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -7.07056592e-13 yes 1st-Deriv 4.76413820e-04 ** NO ** 2nd-Deriv -3.86542088e-04 ** NO ** 3rd-Deriv 3.58333404e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.21000,8.62390] at 742 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BePb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BePb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BePb.dat") ==> Suspected discontinuity encountered at r=1.23000006e+00 (|T^5| = 1.37746186e+00) ==> Suspected discontinuity encountered at r=1.24000006e+00 (|T^5| = 1.18161264e+00) ==> Suspected discontinuity encountered at r=1.25000006e+00 (|T^5| = 1.01487376e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BePb.dat") ==> Suspected discontinuity encountered at r=1.23000006e+00 (|T^5| = 2.12202940e+01) ==> Suspected discontinuity encountered at r=1.24000006e+00 (|T^5| = 1.80381902e+01) ==> Suspected discontinuity encountered at r=1.25000006e+00 (|T^5| = 1.53834457e+01) ==> Suspected discontinuity encountered at r=1.26000006e+00 (|T^5| = 1.31186670e+01) ==> Suspected discontinuity encountered at r=1.27000006e+00 (|T^5| = 1.12044853e+01) ==> Suspected discontinuity encountered at r=1.28000006e+00 (|T^5| = 9.58635370e+00) ==> Suspected discontinuity encountered at r=1.29000006e+00 (|T^5| = 8.20326446e+00) ==> Suspected discontinuity encountered at r=1.30000006e+00 (|T^5| = 7.03967209e+00) ==> Suspected discontinuity encountered at r=1.31000006e+00 (|T^5| = 6.03483467e+00) ==> Suspected discontinuity encountered at r=1.32000006e+00 (|T^5| = 5.19186893e+00) ==> Suspected discontinuity encountered at r=1.33000006e+00 (|T^5| = 4.46272070e+00) ==> Suspected discontinuity encountered at r=1.34000006e+00 (|T^5| = 3.84530486e+00) ==> Suspected discontinuity encountered at r=1.35000006e+00 (|T^5| = 3.31405736e+00) ==> Suspected discontinuity encountered at r=1.36000006e+00 (|T^5| = 2.86215901e+00) ==> Suspected discontinuity encountered at r=1.37000006e+00 (|T^5| = 2.47145649e+00) ==> Suspected discontinuity encountered at r=1.38000006e+00 (|T^5| = 2.13904502e+00) ==> Suspected discontinuity encountered at r=1.39000006e+00 (|T^5| = 1.85109422e+00) ==> Suspected discontinuity encountered at r=1.40000006e+00 (|T^5| = 1.60646294e+00) ==> Suspected discontinuity encountered at r=1.41000006e+00 (|T^5| = 1.39047338e+00) ==> Suspected discontinuity encountered at r=1.42000006e+00 (|T^5| = 1.21026395e+00) ==> Suspected discontinuity encountered at r=1.43000006e+00 (|T^5| = 1.05266172e+00) ----------------------------------------------------------------------------------------------------- DIMER Be--Pd ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.35000338e+00 -8.85411344e-01 32 64 none Cutoff separation: 8.37444500e+00 -2.91370855e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -2.91370855e-12 yes 1st-Deriv 6.19807921e-04 ** NO ** 2nd-Deriv -5.17865804e-04 ** NO ** 3rd-Deriv 4.94373799e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.17500,8.37444] at 720 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BePd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BePd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BePd.dat") ==> Suspected discontinuity encountered at r=1.19500169e+00 (|T^5| = 2.11343119e+00) ==> Suspected discontinuity encountered at r=1.20500169e+00 (|T^5| = 1.80486904e+00) ==> Suspected discontinuity encountered at r=1.21500169e+00 (|T^5| = 1.54339182e+00) ==> Suspected discontinuity encountered at r=1.22500169e+00 (|T^5| = 1.32146245e+00) ==> Suspected discontinuity encountered at r=1.23500169e+00 (|T^5| = 1.13287858e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BePd.dat") ==> Suspected discontinuity encountered at r=1.19500169e+00 (|T^5| = 3.34754470e+01) ==> Suspected discontinuity encountered at r=1.20500169e+00 (|T^5| = 2.83815656e+01) ==> Suspected discontinuity encountered at r=1.21500169e+00 (|T^5| = 2.40472225e+01) ==> Suspected discontinuity encountered at r=1.22500169e+00 (|T^5| = 2.04390602e+01) ==> Suspected discontinuity encountered at r=1.23500169e+00 (|T^5| = 1.73658773e+01) ==> Suspected discontinuity encountered at r=1.24500169e+00 (|T^5| = 1.48036155e+01) ==> Suspected discontinuity encountered at r=1.25500169e+00 (|T^5| = 1.26050952e+01) ==> Suspected discontinuity encountered at r=1.26500169e+00 (|T^5| = 1.07710785e+01) ==> Suspected discontinuity encountered at r=1.27500169e+00 (|T^5| = 9.20200374e+00) ==> Suspected discontinuity encountered at r=1.28500169e+00 (|T^5| = 7.87515655e+00) ==> Suspected discontinuity encountered at r=1.29500169e+00 (|T^5| = 6.74944417e+00) ==> Suspected discontinuity encountered at r=1.30500169e+00 (|T^5| = 5.78392080e+00) ==> Suspected discontinuity encountered at r=1.31500169e+00 (|T^5| = 4.97595194e+00) ==> Suspected discontinuity encountered at r=1.32500169e+00 (|T^5| = 4.26884222e+00) ==> Suspected discontinuity encountered at r=1.33500169e+00 (|T^5| = 3.68282257e+00) ==> Suspected discontinuity encountered at r=1.34500169e+00 (|T^5| = 3.16738823e+00) ==> Suspected discontinuity encountered at r=1.35500169e+00 (|T^5| = 2.73627070e+00) ==> Suspected discontinuity encountered at r=1.36500169e+00 (|T^5| = 2.36047987e+00) ==> Suspected discontinuity encountered at r=1.37500169e+00 (|T^5| = 2.04206588e+00) ==> Suspected discontinuity encountered at r=1.38500169e+00 (|T^5| = 1.76832276e+00) ==> Suspected discontinuity encountered at r=1.39500169e+00 (|T^5| = 1.52857530e+00) ==> Suspected discontinuity encountered at r=1.40500169e+00 (|T^5| = 1.32848825e+00) ==> Suspected discontinuity encountered at r=1.41500169e+00 (|T^5| = 1.15293192e+00) ----------------------------------------------------------------------------------------------------- DIMER Be--Pm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.95000424e+00 -1.36142399e+00 34 68 none Cutoff separation: 1.05126000e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 7.59191429e-04 ** NO ** 2nd-Deriv -5.05321311e-04 ** NO ** 3rd-Deriv 3.84025447e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.47500,10.51260] at 904 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BePm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BePm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BePm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BePm.dat") ==> Suspected discontinuity encountered at r=1.49500212e+00 (|T^5| = 9.06431411e+00) ==> Suspected discontinuity encountered at r=1.50500212e+00 (|T^5| = 7.93178486e+00) ==> Suspected discontinuity encountered at r=1.51500212e+00 (|T^5| = 6.96531259e+00) ==> Suspected discontinuity encountered at r=1.52500212e+00 (|T^5| = 6.11275151e+00) ==> Suspected discontinuity encountered at r=1.53500212e+00 (|T^5| = 5.34691273e+00) ==> Suspected discontinuity encountered at r=1.54500212e+00 (|T^5| = 4.71113195e+00) ==> Suspected discontinuity encountered at r=1.55500212e+00 (|T^5| = 4.13296943e+00) ==> Suspected discontinuity encountered at r=1.56500212e+00 (|T^5| = 3.65202891e+00) ==> Suspected discontinuity encountered at r=1.57500212e+00 (|T^5| = 3.19561969e+00) ==> Suspected discontinuity encountered at r=1.58500212e+00 (|T^5| = 2.83482959e+00) ==> Suspected discontinuity encountered at r=1.59500212e+00 (|T^5| = 2.48706726e+00) ==> Suspected discontinuity encountered at r=1.60500212e+00 (|T^5| = 2.21053037e+00) ==> Suspected discontinuity encountered at r=1.61500212e+00 (|T^5| = 1.93131044e+00) ==> Suspected discontinuity encountered at r=1.62500212e+00 (|T^5| = 1.73260596e+00) ==> Suspected discontinuity encountered at r=1.63500212e+00 (|T^5| = 1.51029536e+00) ==> Suspected discontinuity encountered at r=1.64500212e+00 (|T^5| = 1.35375507e+00) ==> Suspected discontinuity encountered at r=1.65500212e+00 (|T^5| = 1.19243099e+00) ==> Suspected discontinuity encountered at r=1.66500212e+00 (|T^5| = 1.05448231e+00) ----------------------------------------------------------------------------------------------------- DIMER Be--Po ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.36000452e+00 -1.04220748e+00 33 66 none Cutoff separation: 8.41008500e+00 -1.44450706e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.44450706e-12 yes 1st-Deriv 7.26476973e-04 ** NO ** 2nd-Deriv -6.04418314e-04 ** NO ** 3rd-Deriv 5.74554830e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.18000,8.41008] at 724 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BePo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BePo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BePo.dat") ==> Suspected discontinuity encountered at r=1.20000226e+00 (|T^5| = 2.41874917e+00) ==> Suspected discontinuity encountered at r=1.21000226e+00 (|T^5| = 2.06699936e+00) ==> Suspected discontinuity encountered at r=1.22000226e+00 (|T^5| = 1.76866229e+00) ==> Suspected discontinuity encountered at r=1.23000226e+00 (|T^5| = 1.51530708e+00) ==> Suspected discontinuity encountered at r=1.24000226e+00 (|T^5| = 1.29985354e+00) ==> Suspected discontinuity encountered at r=1.25000226e+00 (|T^5| = 1.11642112e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BePo.dat") ==> Suspected discontinuity encountered at r=1.20000226e+00 (|T^5| = 3.81742531e+01) ==> Suspected discontinuity encountered at r=1.21000226e+00 (|T^5| = 3.23356411e+01) ==> Suspected discontinuity encountered at r=1.22000226e+00 (|T^5| = 2.74820930e+01) ==> Suspected discontinuity encountered at r=1.23000226e+00 (|T^5| = 2.33103051e+01) ==> Suspected discontinuity encountered at r=1.24000226e+00 (|T^5| = 1.98696129e+01) ==> Suspected discontinuity encountered at r=1.25000226e+00 (|T^5| = 1.69103111e+01) ==> Suspected discontinuity encountered at r=1.26000226e+00 (|T^5| = 1.44347578e+01) ==> Suspected discontinuity encountered at r=1.27000226e+00 (|T^5| = 1.23252080e+01) ==> Suspected discontinuity encountered at r=1.28000226e+00 (|T^5| = 1.05496040e+01) ==> Suspected discontinuity encountered at r=1.29000226e+00 (|T^5| = 9.02225979e+00) ==> Suspected discontinuity encountered at r=1.30000226e+00 (|T^5| = 7.74076520e+00) ==> Suspected discontinuity encountered at r=1.31000226e+00 (|T^5| = 6.64552730e+00) ==> Suspected discontinuity encountered at r=1.32000226e+00 (|T^5| = 5.70508224e+00) ==> Suspected discontinuity encountered at r=1.33000226e+00 (|T^5| = 4.91405585e+00) ==> Suspected discontinuity encountered at r=1.34000226e+00 (|T^5| = 4.22588180e+00) ==> Suspected discontinuity encountered at r=1.35000226e+00 (|T^5| = 3.64914407e+00) ==> Suspected discontinuity encountered at r=1.36000226e+00 (|T^5| = 3.14579150e+00) ==> Suspected discontinuity encountered at r=1.37000226e+00 (|T^5| = 2.72134977e+00) ==> Suspected discontinuity encountered at r=1.38000226e+00 (|T^5| = 2.35080474e+00) ==> Suspected discontinuity encountered at r=1.39000226e+00 (|T^5| = 2.03674490e+00) ==> Suspected discontinuity encountered at r=1.40000226e+00 (|T^5| = 1.76759591e+00) ==> Suspected discontinuity encountered at r=1.41000226e+00 (|T^5| = 1.52887136e+00) ==> Suspected discontinuity encountered at r=1.42000226e+00 (|T^5| = 1.33293463e+00) ==> Suspected discontinuity encountered at r=1.43000226e+00 (|T^5| = 1.15461951e+00) ==> Suspected discontinuity encountered at r=1.44000226e+00 (|T^5| = 1.00824181e+00) ----------------------------------------------------------------------------------------------------- DIMER Be--Pr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.99000318e+00 -8.62010520e-01 34 68 none Cutoff separation: 1.06551500e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 4.74262292e-04 ** NO ** 2nd-Deriv -3.11469710e-04 ** NO ** 3rd-Deriv 2.33559469e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.49500,10.65515] at 917 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BePr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BePr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BePr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BePr.dat") ==> Suspected discontinuity encountered at r=1.51500159e+00 (|T^5| = 5.19223784e+00) ==> Suspected discontinuity encountered at r=1.52500159e+00 (|T^5| = 4.53113010e+00) ==> Suspected discontinuity encountered at r=1.53500159e+00 (|T^5| = 3.99824040e+00) ==> Suspected discontinuity encountered at r=1.54500159e+00 (|T^5| = 3.49413091e+00) ==> Suspected discontinuity encountered at r=1.55500159e+00 (|T^5| = 3.08475120e+00) ==> Suspected discontinuity encountered at r=1.56500159e+00 (|T^5| = 2.71072169e+00) ==> Suspected discontinuity encountered at r=1.57500159e+00 (|T^5| = 2.38415537e+00) ==> Suspected discontinuity encountered at r=1.58500159e+00 (|T^5| = 2.10538994e+00) ==> Suspected discontinuity encountered at r=1.59500159e+00 (|T^5| = 1.85673352e+00) ==> Suspected discontinuity encountered at r=1.60500159e+00 (|T^5| = 1.63640166e+00) ==> Suspected discontinuity encountered at r=1.61500159e+00 (|T^5| = 1.44813733e+00) ==> Suspected discontinuity encountered at r=1.62500159e+00 (|T^5| = 1.28078740e+00) ==> Suspected discontinuity encountered at r=1.63500159e+00 (|T^5| = 1.12923386e+00) ==> Suspected discontinuity encountered at r=1.64500159e+00 (|T^5| = 1.00563712e+00) ----------------------------------------------------------------------------------------------------- DIMER Be--Pt ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.31999997e+00 -1.33999399e+00 32 64 none Cutoff separation: 8.26754000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 9.50144924e-04 ** NO ** 2nd-Deriv -8.04154818e-04 ** NO ** 3rd-Deriv 7.77415143e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.16000,8.26754] at 711 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BePt.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BePt.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BePt.dat") ==> Suspected discontinuity encountered at r=1.17999998e+00 (|T^5| = 3.48211370e+00) ==> Suspected discontinuity encountered at r=1.18999998e+00 (|T^5| = 2.96785659e+00) ==> Suspected discontinuity encountered at r=1.19999998e+00 (|T^5| = 2.53290530e+00) ==> Suspected discontinuity encountered at r=1.20999998e+00 (|T^5| = 2.16450705e+00) ==> Suspected discontinuity encountered at r=1.21999998e+00 (|T^5| = 1.85211229e+00) ==> Suspected discontinuity encountered at r=1.22999998e+00 (|T^5| = 1.58678449e+00) ==> Suspected discontinuity encountered at r=1.23999998e+00 (|T^5| = 1.36116106e+00) ==> Suspected discontinuity encountered at r=1.24999998e+00 (|T^5| = 1.16906790e+00) ==> Suspected discontinuity encountered at r=1.25999998e+00 (|T^5| = 1.00528443e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BePt.dat") ==> Suspected discontinuity encountered at r=1.17999998e+00 (|T^5| = 5.58618614e+01) ==> Suspected discontinuity encountered at r=1.18999998e+00 (|T^5| = 4.72604918e+01) ==> Suspected discontinuity encountered at r=1.19999998e+00 (|T^5| = 3.99481698e+01) ==> Suspected discontinuity encountered at r=1.20999998e+00 (|T^5| = 3.38980001e+01) ==> Suspected discontinuity encountered at r=1.21999998e+00 (|T^5| = 2.87402417e+01) ==> Suspected discontinuity encountered at r=1.22999998e+00 (|T^5| = 2.44402693e+01) ==> Suspected discontinuity encountered at r=1.23999998e+00 (|T^5| = 2.07984255e+01) ==> Suspected discontinuity encountered at r=1.24999998e+00 (|T^5| = 1.77017151e+01) ==> Suspected discontinuity encountered at r=1.25999998e+00 (|T^5| = 1.51255386e+01) ==> Suspected discontinuity encountered at r=1.26999998e+00 (|T^5| = 1.29056881e+01) ==> Suspected discontinuity encountered at r=1.27999998e+00 (|T^5| = 1.10395050e+01) ==> Suspected discontinuity encountered at r=1.28999998e+00 (|T^5| = 9.45706939e+00) ==> Suspected discontinuity encountered at r=1.29999998e+00 (|T^5| = 8.10097244e+00) ==> Suspected discontinuity encountered at r=1.30999998e+00 (|T^5| = 6.96032236e+00) ==> Suspected discontinuity encountered at r=1.31999998e+00 (|T^5| = 5.97463051e+00) ==> Suspected discontinuity encountered at r=1.32999998e+00 (|T^5| = 5.14437624e+00) ==> Suspected discontinuity encountered at r=1.33999998e+00 (|T^5| = 4.42683506e+00) ==> Suspected discontinuity encountered at r=1.34999998e+00 (|T^5| = 3.82104418e+00) ==> Suspected discontinuity encountered at r=1.35999998e+00 (|T^5| = 3.29214087e+00) ==> Suspected discontinuity encountered at r=1.36999998e+00 (|T^5| = 2.85147658e+00) ==> Suspected discontinuity encountered at r=1.37999998e+00 (|T^5| = 2.46141186e+00) ==> Suspected discontinuity encountered at r=1.38999998e+00 (|T^5| = 2.13268899e+00) ==> Suspected discontinuity encountered at r=1.39999998e+00 (|T^5| = 1.84871071e+00) ==> Suspected discontinuity encountered at r=1.40999998e+00 (|T^5| = 1.60495141e+00) ==> Suspected discontinuity encountered at r=1.41999998e+00 (|T^5| = 1.39214566e+00) ==> Suspected discontinuity encountered at r=1.42999998e+00 (|T^5| = 1.21148548e+00) ==> Suspected discontinuity encountered at r=1.43999998e+00 (|T^5| = 1.05299710e+00) ----------------------------------------------------------------------------------------------------- DIMER Be--Pu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.83000183e+00 -5.17871560e-01 34 68 none Cutoff separation: 1.00849500e+01 -2.04909917e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -2.04909917e-12 yes 1st-Deriv 3.01036720e-04 ** NO ** 2nd-Deriv -2.08863172e-04 ** NO ** 3rd-Deriv 1.65570269e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.41500,10.08495] at 867 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BePu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BePu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BePu.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BePu.dat") ==> Suspected discontinuity encountered at r=1.43500092e+00 (|T^5| = 4.75103059e+00) ==> Suspected discontinuity encountered at r=1.44500092e+00 (|T^5| = 4.12454446e+00) ==> Suspected discontinuity encountered at r=1.45500092e+00 (|T^5| = 3.60432748e+00) ==> Suspected discontinuity encountered at r=1.46500092e+00 (|T^5| = 3.14079202e+00) ==> Suspected discontinuity encountered at r=1.47500092e+00 (|T^5| = 2.73877159e+00) ==> Suspected discontinuity encountered at r=1.48500092e+00 (|T^5| = 2.40021371e+00) ==> Suspected discontinuity encountered at r=1.49500092e+00 (|T^5| = 2.09372161e+00) ==> Suspected discontinuity encountered at r=1.50500092e+00 (|T^5| = 1.83673736e+00) ==> Suspected discontinuity encountered at r=1.51500092e+00 (|T^5| = 1.60572481e+00) ==> Suspected discontinuity encountered at r=1.52500092e+00 (|T^5| = 1.41347004e+00) ==> Suspected discontinuity encountered at r=1.53500092e+00 (|T^5| = 1.23469637e+00) ==> Suspected discontinuity encountered at r=1.54500092e+00 (|T^5| = 1.09055589e+00) ----------------------------------------------------------------------------------------------------- DIMER Be--Ra ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.17000120e+00 -9.88847149e-01 33 66 none Cutoff separation: 1.12966000e+01 -1.90375818e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.90375818e-13 yes 1st-Deriv 5.13150573e-04 ** NO ** 2nd-Deriv -3.17843413e-04 ** NO ** 3rd-Deriv 2.24936378e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.58500,11.29660] at 972 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BeRa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BeRa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BeRa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BeRa.dat") ==> Suspected discontinuity encountered at r=1.60500060e+00 (|T^5| = 3.78314047e+00) ==> Suspected discontinuity encountered at r=1.61500060e+00 (|T^5| = 3.36541212e+00) ==> Suspected discontinuity encountered at r=1.62500060e+00 (|T^5| = 2.94771846e+00) ==> Suspected discontinuity encountered at r=1.63500060e+00 (|T^5| = 2.62399130e+00) ==> Suspected discontinuity encountered at r=1.64500060e+00 (|T^5| = 2.32302372e+00) ==> Suspected discontinuity encountered at r=1.65500060e+00 (|T^5| = 2.05167711e+00) ==> Suspected discontinuity encountered at r=1.66500060e+00 (|T^5| = 1.82704083e+00) ==> Suspected discontinuity encountered at r=1.67500060e+00 (|T^5| = 1.61420761e+00) ==> Suspected discontinuity encountered at r=1.68500060e+00 (|T^5| = 1.43606192e+00) ==> Suspected discontinuity encountered at r=1.69500060e+00 (|T^5| = 1.27337772e+00) ==> Suspected discontinuity encountered at r=1.70500060e+00 (|T^5| = 1.15264105e+00) ==> Suspected discontinuity encountered at r=1.12650006e+01 (|T^5| = 6.23512121e+00) ----------------------------------------------------------------------------------------------------- DIMER Be--Rb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.16000006e+00 -5.17460206e-01 33 66 none Cutoff separation: 1.12609500e+01 -7.35769843e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -7.35769843e-13 yes 1st-Deriv 2.69381425e-04 ** NO ** 2nd-Deriv -1.67382004e-04 ** NO ** 3rd-Deriv 1.18830514e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.58000,11.26095] at 969 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BeRb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BeRb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BeRb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BeRb.dat") ==> Suspected discontinuity encountered at r=1.60000003e+00 (|T^5| = 2.02945993e+00) ==> Suspected discontinuity encountered at r=1.61000003e+00 (|T^5| = 1.80425004e+00) ==> Suspected discontinuity encountered at r=1.62000003e+00 (|T^5| = 1.57490572e+00) ==> Suspected discontinuity encountered at r=1.63000003e+00 (|T^5| = 1.41580382e+00) ==> Suspected discontinuity encountered at r=1.64000003e+00 (|T^5| = 1.23066372e+00) ==> Suspected discontinuity encountered at r=1.65000003e+00 (|T^5| = 1.10771982e+00) ==> Suspected discontinuity encountered at r=1.12300000e+01 (|T^5| = 1.94774796e+00) ----------------------------------------------------------------------------------------------------- DIMER Be--Re ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.47000018e+00 -1.59316040e+00 32 64 none Cutoff separation: 8.80209999e+00 -5.60327370e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -5.60327370e-12 yes 1st-Deriv 1.06103738e-03 ** NO ** 2nd-Deriv -8.43452323e-04 ** NO ** 3rd-Deriv 7.66070042e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.23500,8.80210] at 757 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BeRe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BeRe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BeRe.dat") ==> Suspected discontinuity encountered at r=1.25500009e+00 (|T^5| = 2.73421423e+00) ==> Suspected discontinuity encountered at r=1.26500009e+00 (|T^5| = 2.35263330e+00) ==> Suspected discontinuity encountered at r=1.27500009e+00 (|T^5| = 2.02664872e+00) ==> Suspected discontinuity encountered at r=1.28500009e+00 (|T^5| = 1.74790451e+00) ==> Suspected discontinuity encountered at r=1.29500009e+00 (|T^5| = 1.50917246e+00) ==> Suspected discontinuity encountered at r=1.30500009e+00 (|T^5| = 1.30454540e+00) ==> Suspected discontinuity encountered at r=1.31500009e+00 (|T^5| = 1.12889984e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BeRe.dat") ==> Suspected discontinuity encountered at r=1.25500009e+00 (|T^5| = 4.12759410e+01) ==> Suspected discontinuity encountered at r=1.26500009e+00 (|T^5| = 3.52181849e+01) ==> Suspected discontinuity encountered at r=1.27500009e+00 (|T^5| = 3.01217431e+01) ==> Suspected discontinuity encountered at r=1.28500009e+00 (|T^5| = 2.57543524e+01) ==> Suspected discontinuity encountered at r=1.29500009e+00 (|T^5| = 2.20799629e+01) ==> Suspected discontinuity encountered at r=1.30500009e+00 (|T^5| = 1.89328854e+01) ==> Suspected discontinuity encountered at r=1.31500009e+00 (|T^5| = 1.62734849e+01) ==> Suspected discontinuity encountered at r=1.32500009e+00 (|T^5| = 1.39741968e+01) ==> Suspected discontinuity encountered at r=1.33500009e+00 (|T^5| = 1.20394690e+01) ==> Suspected discontinuity encountered at r=1.34500009e+00 (|T^5| = 1.03699641e+01) ==> Suspected discontinuity encountered at r=1.35500009e+00 (|T^5| = 8.95598179e+00) ==> Suspected discontinuity encountered at r=1.36500009e+00 (|T^5| = 7.71223363e+00) ==> Suspected discontinuity encountered at r=1.37500009e+00 (|T^5| = 6.69807959e+00) ==> Suspected discontinuity encountered at r=1.38500009e+00 (|T^5| = 5.76972382e+00) ==> Suspected discontinuity encountered at r=1.39500009e+00 (|T^5| = 5.01105523e+00) ==> Suspected discontinuity encountered at r=1.40500009e+00 (|T^5| = 4.34991048e+00) ==> Suspected discontinuity encountered at r=1.41500009e+00 (|T^5| = 3.76054743e+00) ==> Suspected discontinuity encountered at r=1.42500009e+00 (|T^5| = 3.28657819e+00) ==> Suspected discontinuity encountered at r=1.43500009e+00 (|T^5| = 2.84360151e+00) ==> Suspected discontinuity encountered at r=1.44500009e+00 (|T^5| = 2.48343128e+00) ==> Suspected discontinuity encountered at r=1.45500009e+00 (|T^5| = 2.16407968e+00) ==> Suspected discontinuity encountered at r=1.46500009e+00 (|T^5| = 1.88288332e+00) ==> Suspected discontinuity encountered at r=1.47500009e+00 (|T^5| = 1.65014992e+00) ==> Suspected discontinuity encountered at r=1.48500009e+00 (|T^5| = 1.43722650e+00) ==> Suspected discontinuity encountered at r=1.49500009e+00 (|T^5| = 1.25938264e+00) ==> Suspected discontinuity encountered at r=1.50500009e+00 (|T^5| = 1.10240723e+00) ----------------------------------------------------------------------------------------------------- DIMER Be--Rf ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.53000140e+00 -1.31515693e+00 32 64 none Cutoff separation: 9.01590001e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 8.55129004e-04 ** NO ** 2nd-Deriv -6.63662533e-04 ** NO ** 3rd-Deriv 5.88144234e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.26500,9.01590] at 776 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BeRf.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BeRf.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BeRf.dat") ==> Suspected discontinuity encountered at r=1.28500070e+00 (|T^5| = 1.92475106e+00) ==> Suspected discontinuity encountered at r=1.29500070e+00 (|T^5| = 1.66187995e+00) ==> Suspected discontinuity encountered at r=1.30500070e+00 (|T^5| = 1.43656825e+00) ==> Suspected discontinuity encountered at r=1.31500070e+00 (|T^5| = 1.24313404e+00) ==> Suspected discontinuity encountered at r=1.32500070e+00 (|T^5| = 1.07696390e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BeRf.dat") ==> Suspected discontinuity encountered at r=1.28500070e+00 (|T^5| = 2.83676855e+01) ==> Suspected discontinuity encountered at r=1.29500070e+00 (|T^5| = 2.43109676e+01) ==> Suspected discontinuity encountered at r=1.30500070e+00 (|T^5| = 2.08593790e+01) ==> Suspected discontinuity encountered at r=1.31500070e+00 (|T^5| = 1.79023185e+01) ==> Suspected discontinuity encountered at r=1.32500070e+00 (|T^5| = 1.53899000e+01) ==> Suspected discontinuity encountered at r=1.33500070e+00 (|T^5| = 1.32725520e+01) ==> Suspected discontinuity encountered at r=1.34500070e+00 (|T^5| = 1.14048123e+01) ==> Suspected discontinuity encountered at r=1.35500070e+00 (|T^5| = 9.86239562e+00) ==> Suspected discontinuity encountered at r=1.36500070e+00 (|T^5| = 8.50858504e+00) ==> Suspected discontinuity encountered at r=1.37500070e+00 (|T^5| = 7.34722121e+00) ==> Suspected discontinuity encountered at r=1.38500070e+00 (|T^5| = 6.38098949e+00) ==> Suspected discontinuity encountered at r=1.39500070e+00 (|T^5| = 5.50517849e+00) ==> Suspected discontinuity encountered at r=1.40500070e+00 (|T^5| = 4.78889844e+00) ==> Suspected discontinuity encountered at r=1.41500070e+00 (|T^5| = 4.14732022e+00) ==> Suspected discontinuity encountered at r=1.42500070e+00 (|T^5| = 3.61504461e+00) ==> Suspected discontinuity encountered at r=1.43500070e+00 (|T^5| = 3.13348306e+00) ==> Suspected discontinuity encountered at r=1.44500070e+00 (|T^5| = 2.73444751e+00) ==> Suspected discontinuity encountered at r=1.45500070e+00 (|T^5| = 2.38128325e+00) ==> Suspected discontinuity encountered at r=1.46500070e+00 (|T^5| = 2.07588056e+00) ==> Suspected discontinuity encountered at r=1.47500070e+00 (|T^5| = 1.81599585e+00) ==> Suspected discontinuity encountered at r=1.48500070e+00 (|T^5| = 1.58396386e+00) ==> Suspected discontinuity encountered at r=1.49500070e+00 (|T^5| = 1.38618110e+00) ==> Suspected discontinuity encountered at r=1.50500070e+00 (|T^5| = 1.21292906e+00) ==> Suspected discontinuity encountered at r=1.51500070e+00 (|T^5| = 1.06478252e+00) ==> Suspected discontinuity encountered at r=8.98500070e+00 (|T^5| = 7.53144324e+00) ----------------------------------------------------------------------------------------------------- DIMER Be--Rg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.16999975e+00 -1.08933933e+00 31 62 none Cutoff separation: 7.73300001e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 8.25806494e-04 ** NO ** 2nd-Deriv -7.47237639e-04 ** NO ** 3rd-Deriv 7.71982875e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.08500,7.73300] at 665 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BeRg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BeRg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BeRg.dat") ==> Suspected discontinuity encountered at r=1.10499988e+00 (|T^5| = 4.39965045e+00) ==> Suspected discontinuity encountered at r=1.11499988e+00 (|T^5| = 3.70973021e+00) ==> Suspected discontinuity encountered at r=1.12499988e+00 (|T^5| = 3.13272441e+00) ==> Suspected discontinuity encountered at r=1.13499988e+00 (|T^5| = 2.64941635e+00) ==> Suspected discontinuity encountered at r=1.14499988e+00 (|T^5| = 2.24395027e+00) ==> Suspected discontinuity encountered at r=1.15499988e+00 (|T^5| = 1.90326894e+00) ==> Suspected discontinuity encountered at r=1.16499988e+00 (|T^5| = 1.61658727e+00) ==> Suspected discontinuity encountered at r=1.17499988e+00 (|T^5| = 1.37500145e+00) ==> Suspected discontinuity encountered at r=1.18499988e+00 (|T^5| = 1.17111282e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BeRg.dat") ==> Suspected discontinuity encountered at r=1.10499988e+00 (|T^5| = 7.53761983e+01) ==> Suspected discontinuity encountered at r=1.11499988e+00 (|T^5| = 6.30035653e+01) ==> Suspected discontinuity encountered at r=1.12499988e+00 (|T^5| = 5.27210174e+01) ==> Suspected discontinuity encountered at r=1.13499988e+00 (|T^5| = 4.42012815e+01) ==> Suspected discontinuity encountered at r=1.14499988e+00 (|T^5| = 3.71195713e+01) ==> Suspected discontinuity encountered at r=1.15499988e+00 (|T^5| = 3.11932471e+01) ==> Suspected discontinuity encountered at r=1.16499988e+00 (|T^5| = 2.62905947e+01) ==> Suspected discontinuity encountered at r=1.17499988e+00 (|T^5| = 2.21562144e+01) ==> Suspected discontinuity encountered at r=1.18499988e+00 (|T^5| = 1.87193606e+01) ==> Suspected discontinuity encountered at r=1.19499988e+00 (|T^5| = 1.58329761e+01) ==> Suspected discontinuity encountered at r=1.20499988e+00 (|T^5| = 1.34044997e+01) ==> Suspected discontinuity encountered at r=1.21499988e+00 (|T^5| = 1.13753798e+01) ==> Suspected discontinuity encountered at r=1.22499988e+00 (|T^5| = 9.65209972e+00) ==> Suspected discontinuity encountered at r=1.23499988e+00 (|T^5| = 8.21587879e+00) ==> Suspected discontinuity encountered at r=1.24499988e+00 (|T^5| = 6.99009080e+00) ==> Suspected discontinuity encountered at r=1.25499988e+00 (|T^5| = 5.96040867e+00) ==> Suspected discontinuity encountered at r=1.26499988e+00 (|T^5| = 5.09119078e+00) ==> Suspected discontinuity encountered at r=1.27499988e+00 (|T^5| = 4.34666886e+00) ==> Suspected discontinuity encountered at r=1.28499988e+00 (|T^5| = 3.72358510e+00) ==> Suspected discontinuity encountered at r=1.29499988e+00 (|T^5| = 3.18744568e+00) ==> Suspected discontinuity encountered at r=1.30499988e+00 (|T^5| = 2.73508993e+00) ==> Suspected discontinuity encountered at r=1.31499988e+00 (|T^5| = 2.35073390e+00) ==> Suspected discontinuity encountered at r=1.32499988e+00 (|T^5| = 2.01718301e+00) ==> Suspected discontinuity encountered at r=1.33499988e+00 (|T^5| = 1.74007105e+00) ==> Suspected discontinuity encountered at r=1.34499988e+00 (|T^5| = 1.49635830e+00) ==> Suspected discontinuity encountered at r=1.35499988e+00 (|T^5| = 1.29319559e+00) ==> Suspected discontinuity encountered at r=1.36499988e+00 (|T^5| = 1.11530056e+00) ----------------------------------------------------------------------------------------------------- DIMER Be--Rh ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.38000118e+00 -1.17290456e+00 33 66 none Cutoff separation: 8.48135000e+00 -5.60503250e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -5.60503250e-13 yes 1st-Deriv 8.10707452e-04 ** NO ** 2nd-Deriv -6.68829356e-04 ** NO ** 3rd-Deriv 6.30441173e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.19000,8.48135] at 730 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BeRh.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BeRh.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BeRh.dat") ==> Suspected discontinuity encountered at r=1.21000059e+00 (|T^5| = 2.57424108e+00) ==> Suspected discontinuity encountered at r=1.22000059e+00 (|T^5| = 2.20271901e+00) ==> Suspected discontinuity encountered at r=1.23000059e+00 (|T^5| = 1.88717998e+00) ==> Suspected discontinuity encountered at r=1.24000059e+00 (|T^5| = 1.61886207e+00) ==> Suspected discontinuity encountered at r=1.25000059e+00 (|T^5| = 1.39041019e+00) ==> Suspected discontinuity encountered at r=1.26000059e+00 (|T^5| = 1.19561969e+00) ==> Suspected discontinuity encountered at r=1.27000059e+00 (|T^5| = 1.02935246e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BeRh.dat") ==> Suspected discontinuity encountered at r=1.21000059e+00 (|T^5| = 4.03067857e+01) ==> Suspected discontinuity encountered at r=1.22000059e+00 (|T^5| = 3.41689385e+01) ==> Suspected discontinuity encountered at r=1.23000059e+00 (|T^5| = 2.90826183e+01) ==> Suspected discontinuity encountered at r=1.24000059e+00 (|T^5| = 2.47147858e+01) ==> Suspected discontinuity encountered at r=1.25000059e+00 (|T^5| = 2.10732149e+01) ==> Suspected discontinuity encountered at r=1.26000059e+00 (|T^5| = 1.79728292e+01) ==> Suspected discontinuity encountered at r=1.27000059e+00 (|T^5| = 1.53522577e+01) ==> Suspected discontinuity encountered at r=1.28000059e+00 (|T^5| = 1.31347641e+01) ==> Suspected discontinuity encountered at r=1.29000059e+00 (|T^5| = 1.12387067e+01) ==> Suspected discontinuity encountered at r=1.30000059e+00 (|T^5| = 9.64142539e+00) ==> Suspected discontinuity encountered at r=1.31000059e+00 (|T^5| = 8.27544168e+00) ==> Suspected discontinuity encountered at r=1.32000059e+00 (|T^5| = 7.10444319e+00) ==> Suspected discontinuity encountered at r=1.33000059e+00 (|T^5| = 6.11907978e+00) ==> Suspected discontinuity encountered at r=1.34000059e+00 (|T^5| = 5.26717963e+00) ==> Suspected discontinuity encountered at r=1.35000059e+00 (|T^5| = 4.54081969e+00) ==> Suspected discontinuity encountered at r=1.36000059e+00 (|T^5| = 3.92038601e+00) ==> Suspected discontinuity encountered at r=1.37000059e+00 (|T^5| = 3.38580957e+00) ==> Suspected discontinuity encountered at r=1.38000059e+00 (|T^5| = 2.93207357e+00) ==> Suspected discontinuity encountered at r=1.39000059e+00 (|T^5| = 2.53391810e+00) ==> Suspected discontinuity encountered at r=1.40000059e+00 (|T^5| = 2.20157399e+00) ==> Suspected discontinuity encountered at r=1.41000059e+00 (|T^5| = 1.90468041e+00) ==> Suspected discontinuity encountered at r=1.42000059e+00 (|T^5| = 1.66129552e+00) ==> Suspected discontinuity encountered at r=1.43000059e+00 (|T^5| = 1.43574128e+00) ==> Suspected discontinuity encountered at r=1.44000059e+00 (|T^5| = 1.25642754e+00) ==> Suspected discontinuity encountered at r=1.45000059e+00 (|T^5| = 1.09139289e+00) ==> Suspected discontinuity encountered at r=8.45000059e+00 (|T^5| = 1.15339073e+01) ----------------------------------------------------------------------------------------------------- DIMER Be--Rn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.46000466e+00 -1.10877202e-01 32 64 none Cutoff separation: 8.76645000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 7.41454770e-05 ** NO ** 2nd-Deriv -5.91884664e-05 ** NO ** 3rd-Deriv 5.39444734e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.23000,8.76645] at 754 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BeRn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BeRn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BeRn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BeRn.dat") ==> Suspected discontinuity encountered at r=1.25000233e+00 (|T^5| = 2.96215685e+00) ==> Suspected discontinuity encountered at r=1.26000233e+00 (|T^5| = 2.52643363e+00) ==> Suspected discontinuity encountered at r=1.27000233e+00 (|T^5| = 2.15815300e+00) ==> Suspected discontinuity encountered at r=1.28000233e+00 (|T^5| = 1.84723417e+00) ==> Suspected discontinuity encountered at r=1.29000233e+00 (|T^5| = 1.57937436e+00) ==> Suspected discontinuity encountered at r=1.30000233e+00 (|T^5| = 1.35574653e+00) ==> Suspected discontinuity encountered at r=1.31000233e+00 (|T^5| = 1.16318572e+00) ----------------------------------------------------------------------------------------------------- DIMER Be--Ru ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.42000011e+00 -1.05913086e+00 33 66 none Cutoff separation: 8.62390000e+00 -1.06851138e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.06851138e-12 yes 1st-Deriv 7.19961565e-04 ** NO ** 2nd-Deriv -5.84146460e-04 ** NO ** 3rd-Deriv 5.41517201e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.21000,8.62390] at 742 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BeRu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BeRu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BeRu.dat") ==> Suspected discontinuity encountered at r=1.23000006e+00 (|T^5| = 2.08163071e+00) ==> Suspected discontinuity encountered at r=1.24000006e+00 (|T^5| = 1.78566855e+00) ==> Suspected discontinuity encountered at r=1.25000006e+00 (|T^5| = 1.53368637e+00) ==> Suspected discontinuity encountered at r=1.26000006e+00 (|T^5| = 1.31882583e+00) ==> Suspected discontinuity encountered at r=1.27000006e+00 (|T^5| = 1.13543623e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BeRu.dat") ==> Suspected discontinuity encountered at r=1.23000006e+00 (|T^5| = 3.20709524e+01) ==> Suspected discontinuity encountered at r=1.24000006e+00 (|T^5| = 2.72591047e+01) ==> Suspected discontinuity encountered at r=1.25000006e+00 (|T^5| = 2.32473693e+01) ==> Suspected discontinuity encountered at r=1.26000006e+00 (|T^5| = 1.98250953e+01) ==> Suspected discontinuity encountered at r=1.27000006e+00 (|T^5| = 1.69331493e+01) ==> Suspected discontinuity encountered at r=1.28000006e+00 (|T^5| = 1.44851411e+01) ==> Suspected discontinuity encountered at r=1.29000006e+00 (|T^5| = 1.23990193e+01) ==> Suspected discontinuity encountered at r=1.30000006e+00 (|T^5| = 1.06366628e+01) ==> Suspected discontinuity encountered at r=1.31000006e+00 (|T^5| = 9.12132754e+00) ==> Suspected discontinuity encountered at r=1.32000006e+00 (|T^5| = 7.84474916e+00) ==> Suspected discontinuity encountered at r=1.33000006e+00 (|T^5| = 6.74526638e+00) ==> Suspected discontinuity encountered at r=1.34000006e+00 (|T^5| = 5.81005383e+00) ==> Suspected discontinuity encountered at r=1.35000006e+00 (|T^5| = 5.00877291e+00) ==> Suspected discontinuity encountered at r=1.36000006e+00 (|T^5| = 4.32526295e+00) ==> Suspected discontinuity encountered at r=1.37000006e+00 (|T^5| = 3.73505972e+00) ==> Suspected discontinuity encountered at r=1.38000006e+00 (|T^5| = 3.23210440e+00) ==> Suspected discontinuity encountered at r=1.39000006e+00 (|T^5| = 2.79766199e+00) ==> Suspected discontinuity encountered at r=1.40000006e+00 (|T^5| = 2.42790857e+00) ==> Suspected discontinuity encountered at r=1.41000006e+00 (|T^5| = 2.10059574e+00) ==> Suspected discontinuity encountered at r=1.42000006e+00 (|T^5| = 1.83009424e+00) ==> Suspected discontinuity encountered at r=1.43000006e+00 (|T^5| = 1.58952539e+00) ==> Suspected discontinuity encountered at r=1.44000006e+00 (|T^5| = 1.38149966e+00) ==> Suspected discontinuity encountered at r=1.45000006e+00 (|T^5| = 1.20486376e+00) ==> Suspected discontinuity encountered at r=1.46000006e+00 (|T^5| = 1.05022790e+00) ----------------------------------------------------------------------------------------------------- DIMER Be--S ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.01000402e+00 -1.58064938e+00 32 64 none Cutoff separation: 7.16282500e+00 -4.00923218e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -4.00923218e-13 yes 1st-Deriv 1.29365976e-03 ** NO ** 2nd-Deriv -1.26372296e-03 ** NO ** 3rd-Deriv 1.41046321e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.00500,7.16282] at 616 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BeS.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BeS.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BeS.dat") ==> Suspected discontinuity encountered at r=1.02500201e+00 (|T^5| = 1.05584375e+01) ==> Suspected discontinuity encountered at r=1.03500201e+00 (|T^5| = 8.78589769e+00) ==> Suspected discontinuity encountered at r=1.04500201e+00 (|T^5| = 7.32385691e+00) ==> Suspected discontinuity encountered at r=1.05500201e+00 (|T^5| = 6.11559138e+00) ==> Suspected discontinuity encountered at r=1.06500201e+00 (|T^5| = 5.11537261e+00) ==> Suspected discontinuity encountered at r=1.07500201e+00 (|T^5| = 4.28578460e+00) ==> Suspected discontinuity encountered at r=1.08500201e+00 (|T^5| = 3.59664978e+00) ==> Suspected discontinuity encountered at r=1.09500201e+00 (|T^5| = 3.02311590e+00) ==> Suspected discontinuity encountered at r=1.10500201e+00 (|T^5| = 2.54505282e+00) ==> Suspected discontinuity encountered at r=1.11500201e+00 (|T^5| = 2.14588848e+00) ==> Suspected discontinuity encountered at r=1.12500201e+00 (|T^5| = 1.81207292e+00) ==> Suspected discontinuity encountered at r=1.13500201e+00 (|T^5| = 1.53246007e+00) ==> Suspected discontinuity encountered at r=1.14500201e+00 (|T^5| = 1.29789040e+00) ==> Suspected discontinuity encountered at r=1.15500201e+00 (|T^5| = 1.10080676e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BeS.dat") ==> Suspected discontinuity encountered at r=1.02500201e+00 (|T^5| = 1.94975707e+02) ==> Suspected discontinuity encountered at r=1.03500201e+00 (|T^5| = 1.60692931e+02) ==> Suspected discontinuity encountered at r=1.04500201e+00 (|T^5| = 1.32677989e+02) ==> Suspected discontinuity encountered at r=1.05500201e+00 (|T^5| = 1.09730234e+02) ==> Suspected discontinuity encountered at r=1.06500201e+00 (|T^5| = 9.09462552e+01) ==> Suspected discontinuity encountered at r=1.07500201e+00 (|T^5| = 7.54795277e+01) ==> Suspected discontinuity encountered at r=1.08500201e+00 (|T^5| = 6.27640902e+01) ==> Suspected discontinuity encountered at r=1.09500201e+00 (|T^5| = 5.22785102e+01) ==> Suspected discontinuity encountered at r=1.10500201e+00 (|T^5| = 4.36117346e+01) ==> Suspected discontinuity encountered at r=1.11500201e+00 (|T^5| = 3.64525412e+01) ==> Suspected discontinuity encountered at r=1.12500201e+00 (|T^5| = 3.04955101e+01) ==> Suspected discontinuity encountered at r=1.13500201e+00 (|T^5| = 2.55793974e+01) ==> Suspected discontinuity encountered at r=1.14500201e+00 (|T^5| = 2.14637925e+01) ==> Suspected discontinuity encountered at r=1.15500201e+00 (|T^5| = 1.80565320e+01) ==> Suspected discontinuity encountered at r=1.16500201e+00 (|T^5| = 1.51999911e+01) ==> Suspected discontinuity encountered at r=1.17500201e+00 (|T^5| = 1.28203114e+01) ==> Suspected discontinuity encountered at r=1.18500201e+00 (|T^5| = 1.08292351e+01) ==> Suspected discontinuity encountered at r=1.19500201e+00 (|T^5| = 9.15610122e+00) ==> Suspected discontinuity encountered at r=1.20500201e+00 (|T^5| = 7.75587638e+00) ==> Suspected discontinuity encountered at r=1.21500201e+00 (|T^5| = 6.57592557e+00) ==> Suspected discontinuity encountered at r=1.22500201e+00 (|T^5| = 5.58666770e+00) ==> Suspected discontinuity encountered at r=1.23500201e+00 (|T^5| = 4.74979026e+00) ==> Suspected discontinuity encountered at r=1.24500201e+00 (|T^5| = 4.04258195e+00) ==> Suspected discontinuity encountered at r=1.25500201e+00 (|T^5| = 3.44754954e+00) ==> Suspected discontinuity encountered at r=1.26500201e+00 (|T^5| = 2.94458410e+00) ==> Suspected discontinuity encountered at r=1.27500201e+00 (|T^5| = 2.51291493e+00) ==> Suspected discontinuity encountered at r=1.28500201e+00 (|T^5| = 2.15319602e+00) ==> Suspected discontinuity encountered at r=1.29500201e+00 (|T^5| = 1.84376010e+00) ==> Suspected discontinuity encountered at r=1.30500201e+00 (|T^5| = 1.58160898e+00) ==> Suspected discontinuity encountered at r=1.31500201e+00 (|T^5| = 1.35757898e+00) ==> Suspected discontinuity encountered at r=1.32500201e+00 (|T^5| = 1.16836141e+00) ==> Suspected discontinuity encountered at r=1.33500201e+00 (|T^5| = 1.00414121e+00) ----------------------------------------------------------------------------------------------------- DIMER Be--Sb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.35000339e+00 -1.32889125e+00 32 64 none Cutoff separation: 8.37444500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 9.30253400e-04 ** NO ** 2nd-Deriv -7.77264002e-04 ** NO ** 3rd-Deriv 7.41637831e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.17500,8.37445] at 720 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BeSb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BeSb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BeSb.dat") ==> Suspected discontinuity encountered at r=1.19500169e+00 (|T^5| = 3.17196251e+00) ==> Suspected discontinuity encountered at r=1.20500169e+00 (|T^5| = 2.70890238e+00) ==> Suspected discontinuity encountered at r=1.21500169e+00 (|T^5| = 2.31643480e+00) ==> Suspected discontinuity encountered at r=1.22500169e+00 (|T^5| = 1.98334465e+00) ==> Suspected discontinuity encountered at r=1.23500169e+00 (|T^5| = 1.70030868e+00) ==> Suspected discontinuity encountered at r=1.24500169e+00 (|T^5| = 1.45945061e+00) ==> Suspected discontinuity encountered at r=1.25500169e+00 (|T^5| = 1.25423480e+00) ==> Suspected discontinuity encountered at r=1.26500169e+00 (|T^5| = 1.07917996e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BeSb.dat") ==> Suspected discontinuity encountered at r=1.19500169e+00 (|T^5| = 5.02863653e+01) ==> Suspected discontinuity encountered at r=1.20500169e+00 (|T^5| = 4.25585100e+01) ==> Suspected discontinuity encountered at r=1.21500169e+00 (|T^5| = 3.61210298e+01) ==> Suspected discontinuity encountered at r=1.22500169e+00 (|T^5| = 3.06535908e+01) ==> Suspected discontinuity encountered at r=1.23500169e+00 (|T^5| = 2.60868572e+01) ==> Suspected discontinuity encountered at r=1.24500169e+00 (|T^5| = 2.21915819e+01) ==> Suspected discontinuity encountered at r=1.25500169e+00 (|T^5| = 1.89420354e+01) ==> Suspected discontinuity encountered at r=1.26500169e+00 (|T^5| = 1.61567056e+01) ==> Suspected discontinuity encountered at r=1.27500169e+00 (|T^5| = 1.38099925e+01) ==> Suspected discontinuity encountered at r=1.28500169e+00 (|T^5| = 1.18213934e+01) ==> Suspected discontinuity encountered at r=1.29500169e+00 (|T^5| = 1.01275296e+01) ==> Suspected discontinuity encountered at r=1.30500169e+00 (|T^5| = 8.68756109e+00) ==> Suspected discontinuity encountered at r=1.31500169e+00 (|T^5| = 7.45906346e+00) ==> Suspected discontinuity encountered at r=1.32500169e+00 (|T^5| = 6.41659642e+00) ==> Suspected discontinuity encountered at r=1.33500169e+00 (|T^5| = 5.51823113e+00) ==> Suspected discontinuity encountered at r=1.34500169e+00 (|T^5| = 4.76069589e+00) ==> Suspected discontinuity encountered at r=1.35500169e+00 (|T^5| = 4.10411982e+00) ==> Suspected discontinuity encountered at r=1.36500169e+00 (|T^5| = 3.54329529e+00) ==> Suspected discontinuity encountered at r=1.37500169e+00 (|T^5| = 3.06421555e+00) ==> Suspected discontinuity encountered at r=1.38500169e+00 (|T^5| = 2.65426454e+00) ==> Suspected discontinuity encountered at r=1.39500169e+00 (|T^5| = 2.29362131e+00) ==> Suspected discontinuity encountered at r=1.40500169e+00 (|T^5| = 1.99691103e+00) ==> Suspected discontinuity encountered at r=1.41500169e+00 (|T^5| = 1.72623865e+00) ==> Suspected discontinuity encountered at r=1.42500169e+00 (|T^5| = 1.50351433e+00) ==> Suspected discontinuity encountered at r=1.43500169e+00 (|T^5| = 1.30808356e+00) ==> Suspected discontinuity encountered at r=1.44500169e+00 (|T^5| = 1.13720144e+00) ----------------------------------------------------------------------------------------------------- DIMER Be--Sc ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.66000495e+00 -9.71579477e-01 32 64 none Cutoff separation: 9.47915001e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 6.00869701e-04 ** NO ** 2nd-Deriv -4.43543845e-04 ** NO ** 3rd-Deriv 3.73844938e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.33000,9.47915] at 815 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BeSc.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BeSc.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BeSc.dat") ==> Suspected discontinuity encountered at r=1.35000247e+00 (|T^5| = 1.01896482e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BeSc.dat") ==> Suspected discontinuity encountered at r=1.35000247e+00 (|T^5| = 1.43119498e+01) ==> Suspected discontinuity encountered at r=1.36000247e+00 (|T^5| = 1.23443131e+01) ==> Suspected discontinuity encountered at r=1.37000247e+00 (|T^5| = 1.06537163e+01) ==> Suspected discontinuity encountered at r=1.38000247e+00 (|T^5| = 9.23601473e+00) ==> Suspected discontinuity encountered at r=1.39000247e+00 (|T^5| = 7.98504549e+00) ==> Suspected discontinuity encountered at r=1.40000247e+00 (|T^5| = 6.92099156e+00) ==> Suspected discontinuity encountered at r=1.41000247e+00 (|T^5| = 6.01151536e+00) ==> Suspected discontinuity encountered at r=1.42000247e+00 (|T^5| = 5.21546232e+00) ==> Suspected discontinuity encountered at r=1.43000247e+00 (|T^5| = 4.53681768e+00) ==> Suspected discontinuity encountered at r=1.44000247e+00 (|T^5| = 3.95175675e+00) ==> Suspected discontinuity encountered at r=1.45000247e+00 (|T^5| = 3.43244183e+00) ==> Suspected discontinuity encountered at r=1.46000247e+00 (|T^5| = 3.00327818e+00) ==> Suspected discontinuity encountered at r=1.47000247e+00 (|T^5| = 2.61422250e+00) ==> Suspected discontinuity encountered at r=1.48000247e+00 (|T^5| = 2.28863976e+00) ==> Suspected discontinuity encountered at r=1.49000247e+00 (|T^5| = 1.99359106e+00) ==> Suspected discontinuity encountered at r=1.50000247e+00 (|T^5| = 1.75415585e+00) ==> Suspected discontinuity encountered at r=1.51000247e+00 (|T^5| = 1.52736215e+00) ==> Suspected discontinuity encountered at r=1.52000247e+00 (|T^5| = 1.34621307e+00) ==> Suspected discontinuity encountered at r=1.53000247e+00 (|T^5| = 1.17607428e+00) ==> Suspected discontinuity encountered at r=1.54000247e+00 (|T^5| = 1.03364424e+00) ----------------------------------------------------------------------------------------------------- DIMER Be--Se ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.16000423e+00 -1.39163056e+00 31 62 none Cutoff separation: 7.69736500e+00 -2.89930623e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -2.89930623e-13 yes 1st-Deriv 1.05986454e-03 ** NO ** 2nd-Deriv -9.63439453e-04 ** NO ** 3rd-Deriv 1.00063704e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.08000,7.69736] at 662 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BeSe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BeSe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BeSe.dat") ==> Suspected discontinuity encountered at r=1.10000211e+00 (|T^5| = 5.79400557e+00) ==> Suspected discontinuity encountered at r=1.11000211e+00 (|T^5| = 4.88168704e+00) ==> Suspected discontinuity encountered at r=1.12000211e+00 (|T^5| = 4.11927810e+00) ==> Suspected discontinuity encountered at r=1.13000211e+00 (|T^5| = 3.48120117e+00) ==> Suspected discontinuity encountered at r=1.14000211e+00 (|T^5| = 2.94626761e+00) ==> Suspected discontinuity encountered at r=1.15000211e+00 (|T^5| = 2.49717793e+00) ==> Suspected discontinuity encountered at r=1.16000211e+00 (|T^5| = 2.11955004e+00) ==> Suspected discontinuity encountered at r=1.17000211e+00 (|T^5| = 1.80154287e+00) ==> Suspected discontinuity encountered at r=1.18000211e+00 (|T^5| = 1.53336797e+00) ==> Suspected discontinuity encountered at r=1.19000211e+00 (|T^5| = 1.30686559e+00) ==> Suspected discontinuity encountered at r=1.20000211e+00 (|T^5| = 1.11531601e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BeSe.dat") ==> Suspected discontinuity encountered at r=1.10000211e+00 (|T^5| = 9.97131914e+01) ==> Suspected discontinuity encountered at r=1.11000211e+00 (|T^5| = 8.32796887e+01) ==> Suspected discontinuity encountered at r=1.12000211e+00 (|T^5| = 6.96296192e+01) ==> Suspected discontinuity encountered at r=1.13000211e+00 (|T^5| = 5.83471350e+01) ==> Suspected discontinuity encountered at r=1.14000211e+00 (|T^5| = 4.89254702e+01) ==> Suspected discontinuity encountered at r=1.15000211e+00 (|T^5| = 4.11296390e+01) ==> Suspected discontinuity encountered at r=1.16000211e+00 (|T^5| = 3.46041483e+01) ==> Suspected discontinuity encountered at r=1.17000211e+00 (|T^5| = 2.91571547e+01) ==> Suspected discontinuity encountered at r=1.18000211e+00 (|T^5| = 2.46124984e+01) ==> Suspected discontinuity encountered at r=1.19000211e+00 (|T^5| = 2.08047410e+01) ==> Suspected discontinuity encountered at r=1.20000211e+00 (|T^5| = 1.75996763e+01) ==> Suspected discontinuity encountered at r=1.21000211e+00 (|T^5| = 1.49229275e+01) ==> Suspected discontinuity encountered at r=1.22000211e+00 (|T^5| = 1.26617258e+01) ==> Suspected discontinuity encountered at r=1.23000211e+00 (|T^5| = 1.07626408e+01) ==> Suspected discontinuity encountered at r=1.24000211e+00 (|T^5| = 9.15099940e+00) ==> Suspected discontinuity encountered at r=1.25000211e+00 (|T^5| = 7.80884790e+00) ==> Suspected discontinuity encountered at r=1.26000211e+00 (|T^5| = 6.64854977e+00) ==> Suspected discontinuity encountered at r=1.27000211e+00 (|T^5| = 5.68885275e+00) ==> Suspected discontinuity encountered at r=1.28000211e+00 (|T^5| = 4.85974166e+00) ==> Suspected discontinuity encountered at r=1.29000211e+00 (|T^5| = 4.16345315e+00) ==> Suspected discontinuity encountered at r=1.30000211e+00 (|T^5| = 3.56789742e+00) ==> Suspected discontinuity encountered at r=1.31000211e+00 (|T^5| = 3.06434305e+00) ==> Suspected discontinuity encountered at r=1.32000211e+00 (|T^5| = 2.62960284e+00) ==> Suspected discontinuity encountered at r=1.33000211e+00 (|T^5| = 2.26647751e+00) ==> Suspected discontinuity encountered at r=1.34000211e+00 (|T^5| = 1.94815836e+00) ==> Suspected discontinuity encountered at r=1.35000211e+00 (|T^5| = 1.68098608e+00) ==> Suspected discontinuity encountered at r=1.36000211e+00 (|T^5| = 1.45202687e+00) ==> Suspected discontinuity encountered at r=1.37000211e+00 (|T^5| = 1.25282525e+00) ==> Suspected discontinuity encountered at r=1.38000211e+00 (|T^5| = 1.08450994e+00) ----------------------------------------------------------------------------------------------------- DIMER Be--Sg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.39000232e+00 -1.87947920e+00 33 66 none Cutoff separation: 8.51700000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.29364192e-03 ** NO ** 2nd-Deriv -1.06292000e-03 ** NO ** 3rd-Deriv 9.97145644e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.19500,8.51700] at 733 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BeSg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BeSg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BeSg.dat") ==> Suspected discontinuity encountered at r=1.21500116e+00 (|T^5| = 4.01208126e+00) ==> Suspected discontinuity encountered at r=1.22500116e+00 (|T^5| = 3.43519362e+00) ==> Suspected discontinuity encountered at r=1.23500116e+00 (|T^5| = 2.94497598e+00) ==> Suspected discontinuity encountered at r=1.24500116e+00 (|T^5| = 2.52782229e+00) ==> Suspected discontinuity encountered at r=1.25500116e+00 (|T^5| = 2.17239464e+00) ==> Suspected discontinuity encountered at r=1.26500116e+00 (|T^5| = 1.86918517e+00) ==> Suspected discontinuity encountered at r=1.27500116e+00 (|T^5| = 1.61019595e+00) ==> Suspected discontinuity encountered at r=1.28500116e+00 (|T^5| = 1.38868472e+00) ==> Suspected discontinuity encountered at r=1.29500116e+00 (|T^5| = 1.19902749e+00) ==> Suspected discontinuity encountered at r=1.30500116e+00 (|T^5| = 1.03643212e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BeSg.dat") ==> Suspected discontinuity encountered at r=1.21500116e+00 (|T^5| = 6.25530414e+01) ==> Suspected discontinuity encountered at r=1.22500116e+00 (|T^5| = 5.31004823e+01) ==> Suspected discontinuity encountered at r=1.23500116e+00 (|T^5| = 4.51657184e+01) ==> Suspected discontinuity encountered at r=1.24500116e+00 (|T^5| = 3.84664337e+01) ==> Suspected discontinuity encountered at r=1.25500116e+00 (|T^5| = 3.27695533e+01) ==> Suspected discontinuity encountered at r=1.26500116e+00 (|T^5| = 2.80049178e+01) ==> Suspected discontinuity encountered at r=1.27500116e+00 (|T^5| = 2.39138177e+01) ==> Suspected discontinuity encountered at r=1.28500116e+00 (|T^5| = 2.04767199e+01) ==> Suspected discontinuity encountered at r=1.29500116e+00 (|T^5| = 1.75398908e+01) ==> Suspected discontinuity encountered at r=1.30500116e+00 (|T^5| = 1.50446183e+01) ==> Suspected discontinuity encountered at r=1.31500116e+00 (|T^5| = 1.29215932e+01) ==> Suspected discontinuity encountered at r=1.32500116e+00 (|T^5| = 1.11144230e+01) ==> Suspected discontinuity encountered at r=1.33500116e+00 (|T^5| = 9.55809390e+00) ==> Suspected discontinuity encountered at r=1.34500116e+00 (|T^5| = 8.24130694e+00) ==> Suspected discontinuity encountered at r=1.35500116e+00 (|T^5| = 7.11373321e+00) ==> Suspected discontinuity encountered at r=1.36500116e+00 (|T^5| = 6.13450610e+00) ==> Suspected discontinuity encountered at r=1.37500116e+00 (|T^5| = 5.30834289e+00) ==> Suspected discontinuity encountered at r=1.38500116e+00 (|T^5| = 4.59736184e+00) ==> Suspected discontinuity encountered at r=1.39500116e+00 (|T^5| = 3.97442553e+00) ==> Suspected discontinuity encountered at r=1.40500116e+00 (|T^5| = 3.45336028e+00) ==> Suspected discontinuity encountered at r=1.41500116e+00 (|T^5| = 2.99779877e+00) ==> Suspected discontinuity encountered at r=1.42500116e+00 (|T^5| = 2.59763218e+00) ==> Suspected discontinuity encountered at r=1.43500116e+00 (|T^5| = 2.27018809e+00) ==> Suspected discontinuity encountered at r=1.44500116e+00 (|T^5| = 1.96738806e+00) ==> Suspected discontinuity encountered at r=1.45500116e+00 (|T^5| = 1.71930757e+00) ==> Suspected discontinuity encountered at r=1.46500116e+00 (|T^5| = 1.49836451e+00) ==> Suspected discontinuity encountered at r=1.47500116e+00 (|T^5| = 1.30790170e+00) ==> Suspected discontinuity encountered at r=1.48500116e+00 (|T^5| = 1.14416867e+00) ==> Suspected discontinuity encountered at r=8.48500116e+00 (|T^5| = 2.71577052e+01) ----------------------------------------------------------------------------------------------------- DIMER Be--Si ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.07000523e+00 -1.34727351e+00 31 62 none Cutoff separation: 7.37664000e+00 -4.97718988e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -4.97718988e-12 yes 1st-Deriv 1.07069964e-03 ** NO ** 2nd-Deriv -1.01560590e-03 ** NO ** 3rd-Deriv 1.10067946e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.03500,7.37664] at 635 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BeSi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BeSi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BeSi.dat") ==> Suspected discontinuity encountered at r=1.05500261e+00 (|T^5| = 7.42034778e+00) ==> Suspected discontinuity encountered at r=1.06500261e+00 (|T^5| = 6.20675458e+00) ==> Suspected discontinuity encountered at r=1.07500261e+00 (|T^5| = 5.20027879e+00) ==> Suspected discontinuity encountered at r=1.08500261e+00 (|T^5| = 4.36409421e+00) ==> Suspected discontinuity encountered at r=1.09500261e+00 (|T^5| = 3.66826134e+00) ==> Suspected discontinuity encountered at r=1.10500261e+00 (|T^5| = 3.08819676e+00) ==> Suspected discontinuity encountered at r=1.11500261e+00 (|T^5| = 2.60388735e+00) ==> Suspected discontinuity encountered at r=1.12500261e+00 (|T^5| = 2.19884525e+00) ==> Suspected discontinuity encountered at r=1.13500261e+00 (|T^5| = 1.85958894e+00) ==> Suspected discontinuity encountered at r=1.14500261e+00 (|T^5| = 1.57496167e+00) ==> Suspected discontinuity encountered at r=1.15500261e+00 (|T^5| = 1.33582277e+00) ==> Suspected discontinuity encountered at r=1.16500261e+00 (|T^5| = 1.13459873e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BeSi.dat") ==> Suspected discontinuity encountered at r=1.05500261e+00 (|T^5| = 1.33142122e+02) ==> Suspected discontinuity encountered at r=1.06500261e+00 (|T^5| = 1.10329216e+02) ==> Suspected discontinuity encountered at r=1.07500261e+00 (|T^5| = 9.15814438e+01) ==> Suspected discontinuity encountered at r=1.08500261e+00 (|T^5| = 7.61561716e+01) ==> Suspected discontinuity encountered at r=1.09500261e+00 (|T^5| = 6.34266667e+01) ==> Suspected discontinuity encountered at r=1.10500261e+00 (|T^5| = 5.29225969e+01) ==> Suspected discontinuity encountered at r=1.11500261e+00 (|T^5| = 4.42173242e+01) ==> Suspected discontinuity encountered at r=1.12500261e+00 (|T^5| = 3.70104283e+01) ==> Suspected discontinuity encountered at r=1.13500261e+00 (|T^5| = 3.10339393e+01) ==> Suspected discontinuity encountered at r=1.14500261e+00 (|T^5| = 2.60469597e+01) ==> Suspected discontinuity encountered at r=1.15500261e+00 (|T^5| = 2.19017871e+01) ==> Suspected discontinuity encountered at r=1.16500261e+00 (|T^5| = 1.84529926e+01) ==> Suspected discontinuity encountered at r=1.17500261e+00 (|T^5| = 1.55491395e+01) ==> Suspected discontinuity encountered at r=1.18500261e+00 (|T^5| = 1.31443774e+01) ==> Suspected discontinuity encountered at r=1.19500261e+00 (|T^5| = 1.11079970e+01) ==> Suspected discontinuity encountered at r=1.20500261e+00 (|T^5| = 9.41322946e+00) ==> Suspected discontinuity encountered at r=1.21500261e+00 (|T^5| = 7.97917808e+00) ==> Suspected discontinuity encountered at r=1.22500261e+00 (|T^5| = 6.77960176e+00) ==> Suspected discontinuity encountered at r=1.23500261e+00 (|T^5| = 5.76201760e+00) ==> Suspected discontinuity encountered at r=1.24500261e+00 (|T^5| = 4.90814796e+00) ==> Suspected discontinuity encountered at r=1.25500261e+00 (|T^5| = 4.18361439e+00) ==> Suspected discontinuity encountered at r=1.26500261e+00 (|T^5| = 3.57092394e+00) ==> Suspected discontinuity encountered at r=1.27500261e+00 (|T^5| = 3.05280020e+00) ==> Suspected discontinuity encountered at r=1.28500261e+00 (|T^5| = 2.61110173e+00) ==> Suspected discontinuity encountered at r=1.29500261e+00 (|T^5| = 2.23843022e+00) ==> Suspected discontinuity encountered at r=1.30500261e+00 (|T^5| = 1.91922635e+00) ==> Suspected discontinuity encountered at r=1.31500261e+00 (|T^5| = 1.64787946e+00) ==> Suspected discontinuity encountered at r=1.32500261e+00 (|T^5| = 1.41770666e+00) ==> Suspected discontinuity encountered at r=1.33500261e+00 (|T^5| = 1.21938122e+00) ==> Suspected discontinuity encountered at r=1.34500261e+00 (|T^5| = 1.05095099e+00) ==> Suspected discontinuity encountered at r=7.34500261e+00 (|T^5| = 2.19226438e+01) ----------------------------------------------------------------------------------------------------- DIMER Be--Sm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.94000311e+00 -5.45884556e-01 34 68 none Cutoff separation: 1.04769500e+01 -3.63199271e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -3.63199271e-13 yes 1st-Deriv 3.05447662e-04 ** NO ** 2nd-Deriv -2.03994322e-04 ** NO ** 3rd-Deriv 1.55660150e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.47000,10.47695] at 901 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BeSm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BeSm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BeSm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BeSm.dat") ==> Suspected discontinuity encountered at r=1.49000155e+00 (|T^5| = 3.73868297e+00) ==> Suspected discontinuity encountered at r=1.50000155e+00 (|T^5| = 3.25916724e+00) ==> Suspected discontinuity encountered at r=1.51000155e+00 (|T^5| = 2.86689075e+00) ==> Suspected discontinuity encountered at r=1.52000155e+00 (|T^5| = 2.50858477e+00) ==> Suspected discontinuity encountered at r=1.53000155e+00 (|T^5| = 2.19910201e+00) ==> Suspected discontinuity encountered at r=1.54000155e+00 (|T^5| = 1.93465787e+00) ==> Suspected discontinuity encountered at r=1.55000155e+00 (|T^5| = 1.69675096e+00) ==> Suspected discontinuity encountered at r=1.56000155e+00 (|T^5| = 1.49593359e+00) ==> Suspected discontinuity encountered at r=1.57000155e+00 (|T^5| = 1.31466770e+00) ==> Suspected discontinuity encountered at r=1.58000155e+00 (|T^5| = 1.16006221e+00) ==> Suspected discontinuity encountered at r=1.59000155e+00 (|T^5| = 1.01929113e+00) ----------------------------------------------------------------------------------------------------- DIMER Be--Sn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.35000338e+00 -1.04249274e+00 32 64 none Cutoff separation: 8.37444500e+00 -3.43063143e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -3.43063143e-12 yes 1st-Deriv 7.29768445e-04 ** NO ** 2nd-Deriv -6.09740712e-04 ** NO ** 3rd-Deriv 5.82080974e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.17500,8.37444] at 720 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BeSn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BeSn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BeSn.dat") ==> Suspected discontinuity encountered at r=1.19500169e+00 (|T^5| = 2.48837417e+00) ==> Suspected discontinuity encountered at r=1.20500169e+00 (|T^5| = 2.12507409e+00) ==> Suspected discontinuity encountered at r=1.21500169e+00 (|T^5| = 1.81720490e+00) ==> Suspected discontinuity encountered at r=1.22500169e+00 (|T^5| = 1.55590449e+00) ==> Suspected discontinuity encountered at r=1.23500169e+00 (|T^5| = 1.33386258e+00) ==> Suspected discontinuity encountered at r=1.24500169e+00 (|T^5| = 1.14490998e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BeSn.dat") ==> Suspected discontinuity encountered at r=1.19500169e+00 (|T^5| = 3.94138773e+01) ==> Suspected discontinuity encountered at r=1.20500169e+00 (|T^5| = 3.34157956e+01) ==> Suspected discontinuity encountered at r=1.21500169e+00 (|T^5| = 2.83155814e+01) ==> Suspected discontinuity encountered at r=1.22500169e+00 (|T^5| = 2.40624048e+01) ==> Suspected discontinuity encountered at r=1.23500169e+00 (|T^5| = 2.04494176e+01) ==> Suspected discontinuity encountered at r=1.24500169e+00 (|T^5| = 1.74276392e+01) ==> Suspected discontinuity encountered at r=1.25500169e+00 (|T^5| = 1.48428804e+01) ==> Suspected discontinuity encountered at r=1.26500169e+00 (|T^5| = 1.26820499e+01) ==> Suspected discontinuity encountered at r=1.27500169e+00 (|T^5| = 1.08326149e+01) ==> Suspected discontinuity encountered at r=1.28500169e+00 (|T^5| = 9.27532241e+00) ==> Suspected discontinuity encountered at r=1.29500169e+00 (|T^5| = 7.94404704e+00) ==> Suspected discontinuity encountered at r=1.30500169e+00 (|T^5| = 6.81188612e+00) ==> Suspected discontinuity encountered at r=1.31500169e+00 (|T^5| = 5.85765580e+00) ==> Suspected discontinuity encountered at r=1.32500169e+00 (|T^5| = 5.02705343e+00) ==> Suspected discontinuity encountered at r=1.33500169e+00 (|T^5| = 4.33536424e+00) ==> Suspected discontinuity encountered at r=1.34500169e+00 (|T^5| = 3.73009841e+00) ==> Suspected discontinuity encountered at r=1.35500169e+00 (|T^5| = 3.22090040e+00) ==> Suspected discontinuity encountered at r=1.36500169e+00 (|T^5| = 2.78016210e+00) ==> Suspected discontinuity encountered at r=1.37500169e+00 (|T^5| = 2.40332002e+00) ==> Suspected discontinuity encountered at r=1.38500169e+00 (|T^5| = 2.08299899e+00) ==> Suspected discontinuity encountered at r=1.39500169e+00 (|T^5| = 1.79931244e+00) ==> Suspected discontinuity encountered at r=1.40500169e+00 (|T^5| = 1.56401165e+00) ==> Suspected discontinuity encountered at r=1.41500169e+00 (|T^5| = 1.35786261e+00) ==> Suspected discontinuity encountered at r=1.42500169e+00 (|T^5| = 1.17708013e+00) ==> Suspected discontinuity encountered at r=1.43500169e+00 (|T^5| = 1.02716851e+00) ----------------------------------------------------------------------------------------------------- DIMER Be--Sr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.91000531e+00 -2.76731558e-01 34 68 none Cutoff separation: 1.03700500e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.56440330e-04 ** NO ** 2nd-Deriv -1.05557271e-04 ** NO ** 3rd-Deriv 8.13595657e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.45500,10.37005] at 892 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BeSr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BeSr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BeSr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BeSr.dat") ==> Suspected discontinuity encountered at r=1.47500265e+00 (|T^5| = 2.04887265e+00) ==> Suspected discontinuity encountered at r=1.48500265e+00 (|T^5| = 1.79046881e+00) ==> Suspected discontinuity encountered at r=1.49500265e+00 (|T^5| = 1.56097357e+00) ==> Suspected discontinuity encountered at r=1.50500265e+00 (|T^5| = 1.37651060e+00) ==> Suspected discontinuity encountered at r=1.51500265e+00 (|T^5| = 1.19535805e+00) ==> Suspected discontinuity encountered at r=1.52500265e+00 (|T^5| = 1.05795581e+00) ----------------------------------------------------------------------------------------------------- DIMER Be--Ta ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.66000495e+00 -1.51302890e+00 32 64 none Cutoff separation: 9.47915001e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 9.35727073e-04 ** NO ** 2nd-Deriv -6.90725432e-04 ** NO ** 3rd-Deriv 5.82184172e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.33000,9.47915] at 815 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BeTa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BeTa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BeTa.dat") ==> Suspected discontinuity encountered at r=1.35000247e+00 (|T^5| = 1.58682406e+00) ==> Suspected discontinuity encountered at r=1.36000247e+00 (|T^5| = 1.37983534e+00) ==> Suspected discontinuity encountered at r=1.37000247e+00 (|T^5| = 1.20097639e+00) ==> Suspected discontinuity encountered at r=1.38000247e+00 (|T^5| = 1.04643368e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BeTa.dat") ==> Suspected discontinuity encountered at r=1.35000247e+00 (|T^5| = 2.22910024e+01) ==> Suspected discontinuity encountered at r=1.36000247e+00 (|T^5| = 1.92221979e+01) ==> Suspected discontinuity encountered at r=1.37000247e+00 (|T^5| = 1.65913325e+01) ==> Suspected discontinuity encountered at r=1.38000247e+00 (|T^5| = 1.43808229e+01) ==> Suspected discontinuity encountered at r=1.39000247e+00 (|T^5| = 1.24395170e+01) ==> Suspected discontinuity encountered at r=1.40000247e+00 (|T^5| = 1.07737106e+01) ==> Suspected discontinuity encountered at r=1.41000247e+00 (|T^5| = 9.36348221e+00) ==> Suspected discontinuity encountered at r=1.42000247e+00 (|T^5| = 8.12258131e+00) ==> Suspected discontinuity encountered at r=1.43000247e+00 (|T^5| = 7.06360896e+00) ==> Suspected discontinuity encountered at r=1.44000247e+00 (|T^5| = 6.15553789e+00) ==> Suspected discontinuity encountered at r=1.45000247e+00 (|T^5| = 5.34381682e+00) ==> Suspected discontinuity encountered at r=1.46000247e+00 (|T^5| = 4.67858969e+00) ==> Suspected discontinuity encountered at r=1.47000247e+00 (|T^5| = 4.06913161e+00) ==> Suspected discontinuity encountered at r=1.48000247e+00 (|T^5| = 3.56595540e+00) ==> Suspected discontinuity encountered at r=1.49000247e+00 (|T^5| = 3.10384704e+00) ==> Suspected discontinuity encountered at r=1.50000247e+00 (|T^5| = 2.73117871e+00) ==> Suspected discontinuity encountered at r=1.51000247e+00 (|T^5| = 2.37934152e+00) ==> Suspected discontinuity encountered at r=1.52000247e+00 (|T^5| = 2.09600682e+00) ==> Suspected discontinuity encountered at r=1.53000247e+00 (|T^5| = 1.83196514e+00) ==> Suspected discontinuity encountered at r=1.54000247e+00 (|T^5| = 1.60900460e+00) ==> Suspected discontinuity encountered at r=1.55000247e+00 (|T^5| = 1.42157119e+00) ==> Suspected discontinuity encountered at r=1.56000247e+00 (|T^5| = 1.23898866e+00) ==> Suspected discontinuity encountered at r=1.57000247e+00 (|T^5| = 1.10142682e+00) ----------------------------------------------------------------------------------------------------- DIMER Be--Tb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.90000417e+00 -8.94733231e-01 34 68 none Cutoff separation: 1.03344000e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 5.07553218e-04 ** NO ** 2nd-Deriv -3.43668765e-04 ** NO ** 3rd-Deriv 2.65731667e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.45000,10.33440] at 889 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BeTb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BeTb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BeTb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BeTb.dat") ==> Suspected discontinuity encountered at r=1.47000209e+00 (|T^5| = 6.78401779e+00) ==> Suspected discontinuity encountered at r=1.48000209e+00 (|T^5| = 5.95047854e+00) ==> Suspected discontinuity encountered at r=1.49000209e+00 (|T^5| = 5.17697690e+00) ==> Suspected discontinuity encountered at r=1.50000209e+00 (|T^5| = 4.55804607e+00) ==> Suspected discontinuity encountered at r=1.51000209e+00 (|T^5| = 3.96316776e+00) ==> Suspected discontinuity encountered at r=1.52000209e+00 (|T^5| = 3.50600220e+00) ==> Suspected discontinuity encountered at r=1.53000209e+00 (|T^5| = 3.04710770e+00) ==> Suspected discontinuity encountered at r=1.54000209e+00 (|T^5| = 2.69140497e+00) ==> Suspected discontinuity encountered at r=1.55000209e+00 (|T^5| = 2.36296862e+00) ==> Suspected discontinuity encountered at r=1.56000209e+00 (|T^5| = 2.08093380e+00) ==> Suspected discontinuity encountered at r=1.57000209e+00 (|T^5| = 1.82126999e+00) ==> Suspected discontinuity encountered at r=1.58000209e+00 (|T^5| = 1.61882082e+00) ==> Suspected discontinuity encountered at r=1.59000209e+00 (|T^5| = 1.41793637e+00) ==> Suspected discontinuity encountered at r=1.60000209e+00 (|T^5| = 1.25271090e+00) ==> Suspected discontinuity encountered at r=1.61000209e+00 (|T^5| = 1.10942910e+00) ----------------------------------------------------------------------------------------------------- DIMER Be--Tc ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.43000125e+00 -1.39056594e+00 33 66 none Cutoff separation: 8.65954999e+00 -7.10062499e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -7.10062499e-12 yes 1st-Deriv 9.41361993e-04 ** NO ** 2nd-Deriv -7.60637068e-04 ** NO ** 3rd-Deriv 7.02225185e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.21500,8.65955] at 745 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BeTc.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BeTc.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BeTc.dat") ==> Suspected discontinuity encountered at r=1.23500063e+00 (|T^5| = 2.65936872e+00) ==> Suspected discontinuity encountered at r=1.24500063e+00 (|T^5| = 2.28266254e+00) ==> Suspected discontinuity encountered at r=1.25500063e+00 (|T^5| = 1.96173824e+00) ==> Suspected discontinuity encountered at r=1.26500063e+00 (|T^5| = 1.68792409e+00) ==> Suspected discontinuity encountered at r=1.27500063e+00 (|T^5| = 1.45405647e+00) ==> Suspected discontinuity encountered at r=1.28500063e+00 (|T^5| = 1.25404101e+00) ==> Suspected discontinuity encountered at r=1.29500063e+00 (|T^5| = 1.08277163e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BeTc.dat") ==> Suspected discontinuity encountered at r=1.23500063e+00 (|T^5| = 4.07901537e+01) ==> Suspected discontinuity encountered at r=1.24500063e+00 (|T^5| = 3.47291224e+01) ==> Suspected discontinuity encountered at r=1.25500063e+00 (|T^5| = 2.96007917e+01) ==> Suspected discontinuity encountered at r=1.26500063e+00 (|T^5| = 2.52802524e+01) ==> Suspected discontinuity encountered at r=1.27500063e+00 (|T^5| = 2.15900538e+01) ==> Suspected discontinuity encountered at r=1.28500063e+00 (|T^5| = 1.85066106e+01) ==> Suspected discontinuity encountered at r=1.29500063e+00 (|T^5| = 1.58188740e+01) ==> Suspected discontinuity encountered at r=1.30500063e+00 (|T^5| = 1.36024768e+01) ==> Suspected discontinuity encountered at r=1.31500063e+00 (|T^5| = 1.16578159e+01) ==> Suspected discontinuity encountered at r=1.32500063e+00 (|T^5| = 1.00405633e+01) ==> Suspected discontinuity encountered at r=1.33500063e+00 (|T^5| = 8.62930676e+00) ==> Suspected discontinuity encountered at r=1.34500063e+00 (|T^5| = 7.44679665e+00) ==> Suspected discontinuity encountered at r=1.35500063e+00 (|T^5| = 6.41567702e+00) ==> Suspected discontinuity encountered at r=1.36500063e+00 (|T^5| = 5.54723744e+00) ==> Suspected discontinuity encountered at r=1.37500063e+00 (|T^5| = 4.79302015e+00) ==> Suspected discontinuity encountered at r=1.38500063e+00 (|T^5| = 4.14408207e+00) ==> Suspected discontinuity encountered at r=1.39500063e+00 (|T^5| = 3.59936444e+00) ==> Suspected discontinuity encountered at r=1.40500063e+00 (|T^5| = 3.11162843e+00) ==> Suspected discontinuity encountered at r=1.41500063e+00 (|T^5| = 2.70855098e+00) ==> Suspected discontinuity encountered at r=1.42500063e+00 (|T^5| = 2.34895957e+00) ==> Suspected discontinuity encountered at r=1.43500063e+00 (|T^5| = 2.04522684e+00) ==> Suspected discontinuity encountered at r=1.44500063e+00 (|T^5| = 1.78086365e+00) ==> Suspected discontinuity encountered at r=1.45500063e+00 (|T^5| = 1.55046924e+00) ==> Suspected discontinuity encountered at r=1.46500063e+00 (|T^5| = 1.35420581e+00) ==> Suspected discontinuity encountered at r=1.47500063e+00 (|T^5| = 1.18034315e+00) ==> Suspected discontinuity encountered at r=1.48500063e+00 (|T^5| = 1.03359480e+00) ----------------------------------------------------------------------------------------------------- DIMER Be--Te ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.34000224e+00 -1.22662133e+00 32 64 none Cutoff separation: 8.33881000e+00 -4.19977247e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -4.19977247e-12 yes 1st-Deriv 8.62328950e-04 ** NO ** 2nd-Deriv -7.23577470e-04 ** NO ** 3rd-Deriv 6.93705596e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.17000,8.33881] at 717 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BeTe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BeTe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BeTe.dat") ==> Suspected discontinuity encountered at r=1.19000112e+00 (|T^5| = 3.01162997e+00) ==> Suspected discontinuity encountered at r=1.20000112e+00 (|T^5| = 2.57027341e+00) ==> Suspected discontinuity encountered at r=1.21000112e+00 (|T^5| = 2.19645396e+00) ==> Suspected discontinuity encountered at r=1.22000112e+00 (|T^5| = 1.87944291e+00) ==> Suspected discontinuity encountered at r=1.23000112e+00 (|T^5| = 1.61020853e+00) ==> Suspected discontinuity encountered at r=1.24000112e+00 (|T^5| = 1.38126294e+00) ==> Suspected discontinuity encountered at r=1.25000112e+00 (|T^5| = 1.18633056e+00) ==> Suspected discontinuity encountered at r=1.26000112e+00 (|T^5| = 1.02013079e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BeTe.dat") ==> Suspected discontinuity encountered at r=1.19000112e+00 (|T^5| = 4.79453098e+01) ==> Suspected discontinuity encountered at r=1.20000112e+00 (|T^5| = 4.05329890e+01) ==> Suspected discontinuity encountered at r=1.21000112e+00 (|T^5| = 3.44087929e+01) ==> Suspected discontinuity encountered at r=1.22000112e+00 (|T^5| = 2.91580463e+01) ==> Suspected discontinuity encountered at r=1.23000112e+00 (|T^5| = 2.48037632e+01) ==> Suspected discontinuity encountered at r=1.24000112e+00 (|T^5| = 2.10941935e+01) ==> Suspected discontinuity encountered at r=1.25000112e+00 (|T^5| = 1.79811467e+01) ==> Suspected discontinuity encountered at r=1.26000112e+00 (|T^5| = 1.53313161e+01) ==> Suspected discontinuity encountered at r=1.27000112e+00 (|T^5| = 1.31063702e+01) ==> Suspected discontinuity encountered at r=1.28000112e+00 (|T^5| = 1.12008782e+01) ==> Suspected discontinuity encountered at r=1.29000112e+00 (|T^5| = 9.59189788e+00) ==> Suspected discontinuity encountered at r=1.30000112e+00 (|T^5| = 8.22582627e+00) ==> Suspected discontinuity encountered at r=1.31000112e+00 (|T^5| = 7.06082183e+00) ==> Suspected discontinuity encountered at r=1.32000112e+00 (|T^5| = 6.06219704e+00) ==> Suspected discontinuity encountered at r=1.33000112e+00 (|T^5| = 5.22217454e+00) ==> Suspected discontinuity encountered at r=1.34000112e+00 (|T^5| = 4.49168133e+00) ==> Suspected discontinuity encountered at r=1.35000112e+00 (|T^5| = 3.87499292e+00) ==> Suspected discontinuity encountered at r=1.36000112e+00 (|T^5| = 3.34531014e+00) ==> Suspected discontinuity encountered at r=1.37000112e+00 (|T^5| = 2.89000536e+00) ==> Suspected discontinuity encountered at r=1.38000112e+00 (|T^5| = 2.49845341e+00) ==> Suspected discontinuity encountered at r=1.39000112e+00 (|T^5| = 2.16510288e+00) ==> Suspected discontinuity encountered at r=1.40000112e+00 (|T^5| = 1.87717116e+00) ==> Suspected discontinuity encountered at r=1.41000112e+00 (|T^5| = 1.62535118e+00) ==> Suspected discontinuity encountered at r=1.42000112e+00 (|T^5| = 1.41553725e+00) ==> Suspected discontinuity encountered at r=1.43000112e+00 (|T^5| = 1.22786070e+00) ==> Suspected discontinuity encountered at r=1.44000112e+00 (|T^5| = 1.07060396e+00) ----------------------------------------------------------------------------------------------------- DIMER Be--Th ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.02000098e+00 -1.15007373e+00 34 68 none Cutoff separation: 1.07620500e+01 -6.64628292e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -6.64628292e-13 yes 1st-Deriv 6.26464556e-04 ** NO ** 2nd-Deriv -4.07303035e-04 ** NO ** 3rd-Deriv 3.02563741e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.51000,10.76205] at 926 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BeTh.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BeTh.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BeTh.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BeTh.dat") ==> Suspected discontinuity encountered at r=1.53000049e+00 (|T^5| = 6.40941235e+00) ==> Suspected discontinuity encountered at r=1.54000049e+00 (|T^5| = 5.62077237e+00) ==> Suspected discontinuity encountered at r=1.55000049e+00 (|T^5| = 4.93261682e+00) ==> Suspected discontinuity encountered at r=1.56000049e+00 (|T^5| = 4.35356381e+00) ==> Suspected discontinuity encountered at r=1.57000049e+00 (|T^5| = 3.82282400e+00) ==> Suspected discontinuity encountered at r=1.58000049e+00 (|T^5| = 3.36578566e+00) ==> Suspected discontinuity encountered at r=1.59000049e+00 (|T^5| = 2.97772455e+00) ==> Suspected discontinuity encountered at r=1.60000049e+00 (|T^5| = 2.61960129e+00) ==> Suspected discontinuity encountered at r=1.61000049e+00 (|T^5| = 2.31492834e+00) ==> Suspected discontinuity encountered at r=1.62000049e+00 (|T^5| = 2.04646601e+00) ==> Suspected discontinuity encountered at r=1.63000049e+00 (|T^5| = 1.81514873e+00) ==> Suspected discontinuity encountered at r=1.64000049e+00 (|T^5| = 1.59336202e+00) ==> Suspected discontinuity encountered at r=1.65000049e+00 (|T^5| = 1.42813770e+00) ==> Suspected discontinuity encountered at r=1.66000049e+00 (|T^5| = 1.25245532e+00) ==> Suspected discontinuity encountered at r=1.67000049e+00 (|T^5| = 1.11744237e+00) ==> Suspected discontinuity encountered at r=1.07300005e+01 (|T^5| = 1.02979113e+01) ----------------------------------------------------------------------------------------------------- DIMER Be--Ti ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.56000481e+00 -8.21526901e-01 32 64 none Cutoff separation: 9.12280001e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 5.27913152e-04 ** NO ** 2nd-Deriv -4.04911143e-04 ** NO ** 3rd-Deriv 3.54619912e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.28000,9.12280] at 785 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BeTi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BeTi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BeTi.dat") ==> Suspected discontinuity encountered at r=1.30000240e+00 (|T^5| = 1.11173290e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BeTi.dat") ==> Suspected discontinuity encountered at r=1.30000240e+00 (|T^5| = 1.62040890e+01) ==> Suspected discontinuity encountered at r=1.31000240e+00 (|T^5| = 1.39042019e+01) ==> Suspected discontinuity encountered at r=1.32000240e+00 (|T^5| = 1.19494160e+01) ==> Suspected discontinuity encountered at r=1.33000240e+00 (|T^5| = 1.02698417e+01) ==> Suspected discontinuity encountered at r=1.34000240e+00 (|T^5| = 8.86664816e+00) ==> Suspected discontinuity encountered at r=1.35000240e+00 (|T^5| = 7.61943402e+00) ==> Suspected discontinuity encountered at r=1.36000240e+00 (|T^5| = 6.59687235e+00) ==> Suspected discontinuity encountered at r=1.37000240e+00 (|T^5| = 5.68910428e+00) ==> Suspected discontinuity encountered at r=1.38000240e+00 (|T^5| = 4.92513322e+00) ==> Suspected discontinuity encountered at r=1.39000240e+00 (|T^5| = 4.26371554e+00) ==> Suspected discontinuity encountered at r=1.40000240e+00 (|T^5| = 3.69642974e+00) ==> Suspected discontinuity encountered at r=1.41000240e+00 (|T^5| = 3.20655192e+00) ==> Suspected discontinuity encountered at r=1.42000240e+00 (|T^5| = 2.78462843e+00) ==> Suspected discontinuity encountered at r=1.43000240e+00 (|T^5| = 2.42270324e+00) ==> Suspected discontinuity encountered at r=1.44000240e+00 (|T^5| = 2.10538415e+00) ==> Suspected discontinuity encountered at r=1.45000240e+00 (|T^5| = 1.83757003e+00) ==> Suspected discontinuity encountered at r=1.46000240e+00 (|T^5| = 1.59863847e+00) ==> Suspected discontinuity encountered at r=1.47000240e+00 (|T^5| = 1.39815619e+00) ==> Suspected discontinuity encountered at r=1.48000240e+00 (|T^5| = 1.21915267e+00) ==> Suspected discontinuity encountered at r=1.49000240e+00 (|T^5| = 1.06607200e+00) ==> Suspected discontinuity encountered at r=9.09000240e+00 (|T^5| = 7.72158795e+00) ----------------------------------------------------------------------------------------------------- DIMER Be--Tl ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.41000459e+00 -5.74449356e-01 33 66 none Cutoff separation: 8.58825000e+00 -1.15690844e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.15690844e-12 yes 1st-Deriv 3.92120529e-04 ** NO ** 2nd-Deriv -3.19470710e-04 ** NO ** 3rd-Deriv 2.97386057e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.20500,8.58825] at 739 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BeTl.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BeTl.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BeTl.dat") ==> Suspected discontinuity encountered at r=1.22500230e+00 (|T^5| = 1.16041474e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BeTl.dat") ==> Suspected discontinuity encountered at r=1.22500230e+00 (|T^5| = 1.79379717e+01) ==> Suspected discontinuity encountered at r=1.23500230e+00 (|T^5| = 1.52629992e+01) ==> Suspected discontinuity encountered at r=1.24500230e+00 (|T^5| = 1.29810318e+01) ==> Suspected discontinuity encountered at r=1.25500230e+00 (|T^5| = 1.10847905e+01) ==> Suspected discontinuity encountered at r=1.26500230e+00 (|T^5| = 9.44805229e+00) ==> Suspected discontinuity encountered at r=1.27500230e+00 (|T^5| = 8.08566871e+00) ==> Suspected discontinuity encountered at r=1.28500230e+00 (|T^5| = 6.91228325e+00) ==> Suspected discontinuity encountered at r=1.29500230e+00 (|T^5| = 5.92634275e+00) ==> Suspected discontinuity encountered at r=1.30500230e+00 (|T^5| = 5.08444386e+00) ==> Suspected discontinuity encountered at r=1.31500230e+00 (|T^5| = 4.36057671e+00) ==> Suspected discontinuity encountered at r=1.32500230e+00 (|T^5| = 3.75799970e+00) ==> Suspected discontinuity encountered at r=1.33500230e+00 (|T^5| = 3.22812090e+00) ==> Suspected discontinuity encountered at r=1.34500230e+00 (|T^5| = 2.78190145e+00) ==> Suspected discontinuity encountered at r=1.35500230e+00 (|T^5| = 2.40594234e+00) ==> Suspected discontinuity encountered at r=1.36500230e+00 (|T^5| = 2.06986916e+00) ==> Suspected discontinuity encountered at r=1.37500230e+00 (|T^5| = 1.79528499e+00) ==> Suspected discontinuity encountered at r=1.38500230e+00 (|T^5| = 1.55095815e+00) ==> Suspected discontinuity encountered at r=1.39500230e+00 (|T^5| = 1.34397007e+00) ==> Suspected discontinuity encountered at r=1.40500230e+00 (|T^5| = 1.16651827e+00) ==> Suspected discontinuity encountered at r=1.41500230e+00 (|T^5| = 1.01154646e+00) ==> Suspected discontinuity encountered at r=8.55500230e+00 (|T^5| = 2.50733767e+00) ----------------------------------------------------------------------------------------------------- DIMER Be--Tm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.86000524e+00 -5.45884565e-01 34 68 none Cutoff separation: 1.01919000e+01 -5.42605240e-14 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -5.42605240e-14 yes 1st-Deriv 3.13985118e-04 ** NO ** 2nd-Deriv -2.15560935e-04 ** NO ** 3rd-Deriv 1.69086582e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.43000,10.19190] at 877 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BeTm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BeTm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BeTm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BeTm.dat") ==> Suspected discontinuity encountered at r=1.45000262e+00 (|T^5| = 4.61541453e+00) ==> Suspected discontinuity encountered at r=1.46000262e+00 (|T^5| = 4.01975906e+00) ==> Suspected discontinuity encountered at r=1.47000262e+00 (|T^5| = 3.51286014e+00) ==> Suspected discontinuity encountered at r=1.48000262e+00 (|T^5| = 3.06354132e+00) ==> Suspected discontinuity encountered at r=1.49000262e+00 (|T^5| = 2.68265965e+00) ==> Suspected discontinuity encountered at r=1.50000262e+00 (|T^5| = 2.34623490e+00) ==> Suspected discontinuity encountered at r=1.51000262e+00 (|T^5| = 2.05465217e+00) ==> Suspected discontinuity encountered at r=1.52000262e+00 (|T^5| = 1.79984673e+00) ==> Suspected discontinuity encountered at r=1.53000262e+00 (|T^5| = 1.58416220e+00) ==> Suspected discontinuity encountered at r=1.54000262e+00 (|T^5| = 1.38330666e+00) ==> Suspected discontinuity encountered at r=1.55000262e+00 (|T^5| = 1.22404864e+00) ==> Suspected discontinuity encountered at r=1.56000262e+00 (|T^5| = 1.06953509e+00) ==> Suspected discontinuity encountered at r=1.01600026e+01 (|T^5| = 5.07840845e+00) ----------------------------------------------------------------------------------------------------- DIMER Be--Ts ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.61000488e+00 -8.44396724e-01 32 64 none Cutoff separation: 9.30100000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 5.32206369e-04 ** NO ** 2nd-Deriv -4.00429153e-04 ** NO ** 3rd-Deriv 3.43968947e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.30500,9.30100] at 800 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BeTs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BeTs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BeTs.dat") ==> Suspected discontinuity encountered at r=1.32500244e+00 (|T^5| = 1.00479413e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BeTs.dat") ==> Suspected discontinuity encountered at r=1.32500244e+00 (|T^5| = 1.43514205e+01) ==> Suspected discontinuity encountered at r=1.33500244e+00 (|T^5| = 1.23693116e+01) ==> Suspected discontinuity encountered at r=1.34500244e+00 (|T^5| = 1.06635788e+01) ==> Suspected discontinuity encountered at r=1.35500244e+00 (|T^5| = 9.18003636e+00) ==> Suspected discontinuity encountered at r=1.36500244e+00 (|T^5| = 7.94834453e+00) ==> Suspected discontinuity encountered at r=1.37500244e+00 (|T^5| = 6.85820266e+00) ==> Suspected discontinuity encountered at r=1.38500244e+00 (|T^5| = 5.94502919e+00) ==> Suspected discontinuity encountered at r=1.39500244e+00 (|T^5| = 5.13914605e+00) ==> Suspected discontinuity encountered at r=1.40500244e+00 (|T^5| = 4.46965381e+00) ==> Suspected discontinuity encountered at r=1.41500244e+00 (|T^5| = 3.87242437e+00) ==> Suspected discontinuity encountered at r=1.42500244e+00 (|T^5| = 3.36296037e+00) ==> Suspected discontinuity encountered at r=1.43500244e+00 (|T^5| = 2.93386553e+00) ==> Suspected discontinuity encountered at r=1.44500244e+00 (|T^5| = 2.54457277e+00) ==> Suspected discontinuity encountered at r=1.45500244e+00 (|T^5| = 2.22632271e+00) ==> Suspected discontinuity encountered at r=1.46500244e+00 (|T^5| = 1.93414324e+00) ==> Suspected discontinuity encountered at r=1.47500244e+00 (|T^5| = 1.69580842e+00) ==> Suspected discontinuity encountered at r=1.48500244e+00 (|T^5| = 1.47643182e+00) ==> Suspected discontinuity encountered at r=1.49500244e+00 (|T^5| = 1.29474209e+00) ==> Suspected discontinuity encountered at r=1.50500244e+00 (|T^5| = 1.13170295e+00) ----------------------------------------------------------------------------------------------------- DIMER Be--U ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.92000083e+00 -6.49463375e-01 34 68 none Cutoff separation: 1.04057000e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.65886747e-04 ** NO ** 2nd-Deriv -2.46035697e-04 ** NO ** 3rd-Deriv 1.88978151e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.46000,10.40570] at 895 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BeU.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BeU.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BeU.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BeU.dat") ==> Suspected discontinuity encountered at r=1.48000042e+00 (|T^5| = 4.66085619e+00) ==> Suspected discontinuity encountered at r=1.49000042e+00 (|T^5| = 4.10626394e+00) ==> Suspected discontinuity encountered at r=1.50000042e+00 (|T^5| = 3.57290123e+00) ==> Suspected discontinuity encountered at r=1.51000042e+00 (|T^5| = 3.14236484e+00) ==> Suspected discontinuity encountered at r=1.52000042e+00 (|T^5| = 2.74752790e+00) ==> Suspected discontinuity encountered at r=1.53000042e+00 (|T^5| = 2.41150965e+00) ==> Suspected discontinuity encountered at r=1.54000042e+00 (|T^5| = 2.12168824e+00) ==> Suspected discontinuity encountered at r=1.55000042e+00 (|T^5| = 1.85812534e+00) ==> Suspected discontinuity encountered at r=1.56000042e+00 (|T^5| = 1.64200829e+00) ==> Suspected discontinuity encountered at r=1.57000042e+00 (|T^5| = 1.44069652e+00) ==> Suspected discontinuity encountered at r=1.58000042e+00 (|T^5| = 1.26723516e+00) ==> Suspected discontinuity encountered at r=1.59000042e+00 (|T^5| = 1.12468831e+00) ----------------------------------------------------------------------------------------------------- DIMER Be--V ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.49000247e+00 -1.25456736e+00 32 64 none Cutoff separation: 8.87334999e+00 -5.30337970e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -5.30337970e-12 yes 1st-Deriv 8.28843840e-04 ** NO ** 2nd-Deriv -6.53583756e-04 ** NO ** 3rd-Deriv 5.88854346e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.24500,8.87335] at 763 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BeV.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BeV.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BeV.dat") ==> Suspected discontinuity encountered at r=1.26500123e+00 (|T^5| = 2.04093825e+00) ==> Suspected discontinuity encountered at r=1.27500123e+00 (|T^5| = 1.75818832e+00) ==> Suspected discontinuity encountered at r=1.28500123e+00 (|T^5| = 1.51632412e+00) ==> Suspected discontinuity encountered at r=1.29500123e+00 (|T^5| = 1.30925643e+00) ==> Suspected discontinuity encountered at r=1.30500123e+00 (|T^5| = 1.13172852e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BeV.dat") ==> Suspected discontinuity encountered at r=1.26500123e+00 (|T^5| = 3.05554979e+01) ==> Suspected discontinuity encountered at r=1.27500123e+00 (|T^5| = 2.61239340e+01) ==> Suspected discontinuity encountered at r=1.28500123e+00 (|T^5| = 2.23555850e+01) ==> Suspected discontinuity encountered at r=1.29500123e+00 (|T^5| = 1.91345990e+01) ==> Suspected discontinuity encountered at r=1.30500123e+00 (|T^5| = 1.64554412e+01) ==> Suspected discontinuity encountered at r=1.31500123e+00 (|T^5| = 1.40844142e+01) ==> Suspected discontinuity encountered at r=1.32500123e+00 (|T^5| = 1.21431314e+01) ==> Suspected discontinuity encountered at r=1.33500123e+00 (|T^5| = 1.04398215e+01) ==> Suspected discontinuity encountered at r=1.34500123e+00 (|T^5| = 8.99280881e+00) ==> Suspected discontinuity encountered at r=1.35500123e+00 (|T^5| = 7.77157389e+00) ==> Suspected discontinuity encountered at r=1.36500123e+00 (|T^5| = 6.69680630e+00) ==> Suspected discontinuity encountered at r=1.37500123e+00 (|T^5| = 5.79615175e+00) ==> Suspected discontinuity encountered at r=1.38500123e+00 (|T^5| = 5.01926741e+00) ==> Suspected discontinuity encountered at r=1.39500123e+00 (|T^5| = 4.34350010e+00) ==> Suspected discontinuity encountered at r=1.40500123e+00 (|T^5| = 3.76609681e+00) ==> Suspected discontinuity encountered at r=1.41500123e+00 (|T^5| = 3.27475258e+00) ==> Suspected discontinuity encountered at r=1.42500123e+00 (|T^5| = 2.84142906e+00) ==> Suspected discontinuity encountered at r=1.43500123e+00 (|T^5| = 2.47208041e+00) ==> Suspected discontinuity encountered at r=1.44500123e+00 (|T^5| = 2.15292772e+00) ==> Suspected discontinuity encountered at r=1.45500123e+00 (|T^5| = 1.87572874e+00) ==> Suspected discontinuity encountered at r=1.46500123e+00 (|T^5| = 1.63764604e+00) ==> Suspected discontinuity encountered at r=1.47500123e+00 (|T^5| = 1.42717262e+00) ==> Suspected discontinuity encountered at r=1.48500123e+00 (|T^5| = 1.24979165e+00) ==> Suspected discontinuity encountered at r=1.49500123e+00 (|T^5| = 1.09091873e+00) ----------------------------------------------------------------------------------------------------- DIMER Be--W ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.58000147e+00 -1.98114499e+00 32 64 none Cutoff separation: 9.19405000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.26322625e-03 ** NO ** 2nd-Deriv -9.61421007e-04 ** NO ** 3rd-Deriv 8.35648947e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.29000,9.19405] at 791 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BeW.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BeW.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BeW.dat") ==> Suspected discontinuity encountered at r=1.31000073e+00 (|T^5| = 2.54584666e+00) ==> Suspected discontinuity encountered at r=1.32000073e+00 (|T^5| = 2.20436929e+00) ==> Suspected discontinuity encountered at r=1.33000073e+00 (|T^5| = 1.91066041e+00) ==> Suspected discontinuity encountered at r=1.34000073e+00 (|T^5| = 1.65793078e+00) ==> Suspected discontinuity encountered at r=1.35000073e+00 (|T^5| = 1.44008148e+00) ==> Suspected discontinuity encountered at r=1.36000073e+00 (|T^5| = 1.25219428e+00) ==> Suspected discontinuity encountered at r=1.37000073e+00 (|T^5| = 1.08989722e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BeW.dat") ==> Suspected discontinuity encountered at r=1.31000073e+00 (|T^5| = 3.68161982e+01) ==> Suspected discontinuity encountered at r=1.32000073e+00 (|T^5| = 3.16345792e+01) ==> Suspected discontinuity encountered at r=1.33000073e+00 (|T^5| = 2.72195461e+01) ==> Suspected discontinuity encountered at r=1.34000073e+00 (|T^5| = 2.34305769e+01) ==> Suspected discontinuity encountered at r=1.35000073e+00 (|T^5| = 2.02213986e+01) ==> Suspected discontinuity encountered at r=1.36000073e+00 (|T^5| = 1.74272217e+01) ==> Suspected discontinuity encountered at r=1.37000073e+00 (|T^5| = 1.50944211e+01) ==> Suspected discontinuity encountered at r=1.38000073e+00 (|T^5| = 1.30161969e+01) ==> Suspected discontinuity encountered at r=1.39000073e+00 (|T^5| = 1.13020820e+01) ==> Suspected discontinuity encountered at r=1.40000073e+00 (|T^5| = 9.78716645e+00) ==> Suspected discontinuity encountered at r=1.41000073e+00 (|T^5| = 8.47943243e+00) ==> Suspected discontinuity encountered at r=1.42000073e+00 (|T^5| = 7.39232980e+00) ==> Suspected discontinuity encountered at r=1.43000073e+00 (|T^5| = 6.39091673e+00) ==> Suspected discontinuity encountered at r=1.44000073e+00 (|T^5| = 5.59415246e+00) ==> Suspected discontinuity encountered at r=1.45000073e+00 (|T^5| = 4.85566333e+00) ==> Suspected discontinuity encountered at r=1.46000073e+00 (|T^5| = 4.23570091e+00) ==> Suspected discontinuity encountered at r=1.47000073e+00 (|T^5| = 3.69973034e+00) ==> Suspected discontinuity encountered at r=1.48000073e+00 (|T^5| = 3.23135731e+00) ==> Suspected discontinuity encountered at r=1.49000073e+00 (|T^5| = 2.82014342e+00) ==> Suspected discontinuity encountered at r=1.50000073e+00 (|T^5| = 2.47533244e+00) ==> Suspected discontinuity encountered at r=1.51000073e+00 (|T^5| = 2.16471285e+00) ==> Suspected discontinuity encountered at r=1.52000073e+00 (|T^5| = 1.89252144e+00) ==> Suspected discontinuity encountered at r=1.53000073e+00 (|T^5| = 1.67195598e+00) ==> Suspected discontinuity encountered at r=1.54000073e+00 (|T^5| = 1.45653455e+00) ==> Suspected discontinuity encountered at r=1.55000073e+00 (|T^5| = 1.28681730e+00) ==> Suspected discontinuity encountered at r=1.56000073e+00 (|T^5| = 1.13001275e+00) ----------------------------------------------------------------------------------------------------- DIMER Be--Xe ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.36000452e+00 -1.16874832e-01 33 66 none Cutoff separation: 8.41008501e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 8.14682410e-05 ** NO ** 2nd-Deriv -6.77825810e-05 ** NO ** 3rd-Deriv 6.43838935e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.18000,8.41009] at 724 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BeXe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BeXe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BeXe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BeXe.dat") ==> Suspected discontinuity encountered at r=1.20000226e+00 (|T^5| = 4.28074705e+00) ==> Suspected discontinuity encountered at r=1.21000226e+00 (|T^5| = 3.62620061e+00) ==> Suspected discontinuity encountered at r=1.22000226e+00 (|T^5| = 3.08187590e+00) ==> Suspected discontinuity encountered at r=1.23000226e+00 (|T^5| = 2.61402170e+00) ==> Suspected discontinuity encountered at r=1.24000226e+00 (|T^5| = 2.22826156e+00) ==> Suspected discontinuity encountered at r=1.25000226e+00 (|T^5| = 1.89632713e+00) ==> Suspected discontinuity encountered at r=1.26000226e+00 (|T^5| = 1.61874550e+00) ==> Suspected discontinuity encountered at r=1.27000226e+00 (|T^5| = 1.38220873e+00) ==> Suspected discontinuity encountered at r=1.28000226e+00 (|T^5| = 1.18292919e+00) ==> Suspected discontinuity encountered at r=1.29000226e+00 (|T^5| = 1.01186507e+00) ----------------------------------------------------------------------------------------------------- DIMER Be--Y ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.86000524e+00 -1.25622080e+00 34 68 none Cutoff separation: 1.01919000e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 7.22560027e-04 ** NO ** 2nd-Deriv -4.96056131e-04 ** NO ** 3rd-Deriv 3.88877576e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.43000,10.19190] at 877 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BeY.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BeY.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BeY.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BeY.dat") ==> Suspected discontinuity encountered at r=1.45000262e+00 (|T^5| = 1.06166465e+01) ==> Suspected discontinuity encountered at r=1.46000262e+00 (|T^5| = 9.25159949e+00) ==> Suspected discontinuity encountered at r=1.47000262e+00 (|T^5| = 8.08468570e+00) ==> Suspected discontinuity encountered at r=1.48000262e+00 (|T^5| = 7.05044819e+00) ==> Suspected discontinuity encountered at r=1.49000262e+00 (|T^5| = 6.17190095e+00) ==> Suspected discontinuity encountered at r=1.50000262e+00 (|T^5| = 5.40004615e+00) ==> Suspected discontinuity encountered at r=1.51000262e+00 (|T^5| = 4.72908171e+00) ==> Suspected discontinuity encountered at r=1.52000262e+00 (|T^5| = 4.14066929e+00) ==> Suspected discontinuity encountered at r=1.53000262e+00 (|T^5| = 3.64575152e+00) ==> Suspected discontinuity encountered at r=1.54000262e+00 (|T^5| = 3.18389296e+00) ==> Suspected discontinuity encountered at r=1.55000262e+00 (|T^5| = 2.81729963e+00) ==> Suspected discontinuity encountered at r=1.56000262e+00 (|T^5| = 2.45973959e+00) ==> Suspected discontinuity encountered at r=1.57000262e+00 (|T^5| = 2.18246370e+00) ==> Suspected discontinuity encountered at r=1.58000262e+00 (|T^5| = 1.90614422e+00) ==> Suspected discontinuity encountered at r=1.59000262e+00 (|T^5| = 1.69722916e+00) ==> Suspected discontinuity encountered at r=1.60000262e+00 (|T^5| = 1.48304748e+00) ==> Suspected discontinuity encountered at r=1.61000262e+00 (|T^5| = 1.31986378e+00) ==> Suspected discontinuity encountered at r=1.62000262e+00 (|T^5| = 1.16178537e+00) ==> Suspected discontinuity encountered at r=1.63000262e+00 (|T^5| = 1.02845626e+00) ==> Suspected discontinuity encountered at r=1.01600026e+01 (|T^5| = 1.16867242e+01) ----------------------------------------------------------------------------------------------------- DIMER Be--Yb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.83000183e+00 -2.73066380e-01 34 68 none Cutoff separation: 1.00849500e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.58732303e-04 ** NO ** 2nd-Deriv -1.10133248e-04 ** NO ** 3rd-Deriv 8.72449995e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.41500,10.08495] at 867 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BeYb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BeYb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BeYb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BeYb.dat") ==> Suspected discontinuity encountered at r=1.43500091e+00 (|T^5| = 2.49786592e+00) ==> Suspected discontinuity encountered at r=1.44500091e+00 (|T^5| = 2.18093888e+00) ==> Suspected discontinuity encountered at r=1.45500091e+00 (|T^5| = 1.89859239e+00) ==> Suspected discontinuity encountered at r=1.46500091e+00 (|T^5| = 1.65332042e+00) ==> Suspected discontinuity encountered at r=1.47500091e+00 (|T^5| = 1.44951528e+00) ==> Suspected discontinuity encountered at r=1.48500091e+00 (|T^5| = 1.26033385e+00) ==> Suspected discontinuity encountered at r=1.49500091e+00 (|T^5| = 1.10708289e+00) ----------------------------------------------------------------------------------------------------- DIMER Be--Zn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.18000090e+00 -3.30954014e-01 31 62 none Cutoff separation: 7.76863499e+00 -1.49093915e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.49093915e-12 yes 1st-Deriv 2.49739949e-04 ** NO ** 2nd-Deriv -2.24936250e-04 ** NO ** 3rd-Deriv 2.31477601e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.09000,7.76863] at 668 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BeZn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BeZn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BeZn.dat") ==> Suspected discontinuity encountered at r=1.11000045e+00 (|T^5| = 1.29678983e+00) ==> Suspected discontinuity encountered at r=1.12000045e+00 (|T^5| = 1.09427871e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BeZn.dat") ==> Suspected discontinuity encountered at r=1.11000045e+00 (|T^5| = 2.21200327e+01) ==> Suspected discontinuity encountered at r=1.12000045e+00 (|T^5| = 1.84985898e+01) ==> Suspected discontinuity encountered at r=1.13000045e+00 (|T^5| = 1.54965300e+01) ==> Suspected discontinuity encountered at r=1.14000045e+00 (|T^5| = 1.30001825e+01) ==> Suspected discontinuity encountered at r=1.15000045e+00 (|T^5| = 1.09249646e+01) ==> Suspected discontinuity encountered at r=1.16000045e+00 (|T^5| = 9.18933795e+00) ==> Suspected discontinuity encountered at r=1.17000045e+00 (|T^5| = 7.74974066e+00) ==> Suspected discontinuity encountered at r=1.18000045e+00 (|T^5| = 6.53589278e+00) ==> Suspected discontinuity encountered at r=1.19000045e+00 (|T^5| = 5.52658498e+00) ==> Suspected discontinuity encountered at r=1.20000045e+00 (|T^5| = 4.67570861e+00) ==> Suspected discontinuity encountered at r=1.21000045e+00 (|T^5| = 3.96542810e+00) ==> Suspected discontinuity encountered at r=1.22000045e+00 (|T^5| = 3.36147198e+00) ==> Suspected discontinuity encountered at r=1.23000045e+00 (|T^5| = 2.86016292e+00) ==> Suspected discontinuity encountered at r=1.24000045e+00 (|T^5| = 2.43139984e+00) ==> Suspected discontinuity encountered at r=1.25000045e+00 (|T^5| = 2.07305859e+00) ==> Suspected discontinuity encountered at r=1.26000045e+00 (|T^5| = 1.76790238e+00) ==> Suspected discontinuity encountered at r=1.27000045e+00 (|T^5| = 1.50970816e+00) ==> Suspected discontinuity encountered at r=1.28000045e+00 (|T^5| = 1.29215822e+00) ==> Suspected discontinuity encountered at r=1.29000045e+00 (|T^5| = 1.10517859e+00) ----------------------------------------------------------------------------------------------------- DIMER Be--Zr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.71000502e+00 -1.32106469e+00 32 64 none Cutoff separation: 9.65735000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 8.01921809e-04 ** NO ** 2nd-Deriv -5.81055555e-04 ** NO ** 3rd-Deriv 4.80790501e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.35500,9.65735] at 831 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BeZr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BeZr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BeZr.dat") ==> Suspected discontinuity encountered at r=1.37500251e+00 (|T^5| = 1.22389171e+00) ==> Suspected discontinuity encountered at r=1.38500251e+00 (|T^5| = 1.06688140e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BeZr.dat") ==> Suspected discontinuity encountered at r=1.37500251e+00 (|T^5| = 1.68559749e+01) ==> Suspected discontinuity encountered at r=1.38500251e+00 (|T^5| = 1.46082775e+01) ==> Suspected discontinuity encountered at r=1.39500251e+00 (|T^5| = 1.26245657e+01) ==> Suspected discontinuity encountered at r=1.40500251e+00 (|T^5| = 1.09841881e+01) ==> Suspected discontinuity encountered at r=1.41500251e+00 (|T^5| = 9.50698316e+00) ==> Suspected discontinuity encountered at r=1.42500251e+00 (|T^5| = 8.27397410e+00) ==> Suspected discontinuity encountered at r=1.43500251e+00 (|T^5| = 7.19658823e+00) ==> Suspected discontinuity encountered at r=1.44500251e+00 (|T^5| = 6.26680074e+00) ==> Suspected discontinuity encountered at r=1.45500251e+00 (|T^5| = 5.45183921e+00) ==> Suspected discontinuity encountered at r=1.46500251e+00 (|T^5| = 4.77373002e+00) ==> Suspected discontinuity encountered at r=1.47500251e+00 (|T^5| = 4.14280300e+00) ==> Suspected discontinuity encountered at r=1.48500251e+00 (|T^5| = 3.64977377e+00) ==> Suspected discontinuity encountered at r=1.49500251e+00 (|T^5| = 3.16545979e+00) ==> Suspected discontinuity encountered at r=1.50500251e+00 (|T^5| = 2.79117239e+00) ==> Suspected discontinuity encountered at r=1.51500251e+00 (|T^5| = 2.43378928e+00) ==> Suspected discontinuity encountered at r=1.52500251e+00 (|T^5| = 2.14099745e+00) ==> Suspected discontinuity encountered at r=1.53500251e+00 (|T^5| = 1.87448668e+00) ==> Suspected discontinuity encountered at r=1.54500251e+00 (|T^5| = 1.65112657e+00) ==> Suspected discontinuity encountered at r=1.55500251e+00 (|T^5| = 1.44956732e+00) ==> Suspected discontinuity encountered at r=1.56500251e+00 (|T^5| = 1.27451695e+00) ==> Suspected discontinuity encountered at r=1.57500251e+00 (|T^5| = 1.12414765e+00) ==> Suspected discontinuity encountered at r=9.62500251e+00 (|T^5| = 1.70734440e+01) ----------------------------------------------------------------------------------------------------- DIMER Bh--Bi ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.88999742e+00 -2.87967522e+00 34 68 none Cutoff separation: 1.02987500e+01 -1.47775928e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.47775928e-11 yes 1st-Deriv 1.63919263e-03 ** NO ** 2nd-Deriv -1.11368308e-03 ** NO ** 3rd-Deriv 8.64512626e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.44500,10.29875] at 886 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhBi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhBi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhBi.dat") ==> Suspected discontinuity encountered at r=1.46499871e+00 (|T^5| = 1.73688750e+00) ==> Suspected discontinuity encountered at r=1.47499871e+00 (|T^5| = 1.52686031e+00) ==> Suspected discontinuity encountered at r=1.48499871e+00 (|T^5| = 1.34332034e+00) ==> Suspected discontinuity encountered at r=1.49499871e+00 (|T^5| = 1.18295460e+00) ==> Suspected discontinuity encountered at r=1.50499871e+00 (|T^5| = 1.04250770e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhBi.dat") ==> Suspected discontinuity encountered at r=1.46499871e+00 (|T^5| = 2.24841118e+01) ==> Suspected discontinuity encountered at r=1.47499871e+00 (|T^5| = 1.95651874e+01) ==> Suspected discontinuity encountered at r=1.48499871e+00 (|T^5| = 1.71795448e+01) ==> Suspected discontinuity encountered at r=1.49499871e+00 (|T^5| = 1.49962219e+01) ==> Suspected discontinuity encountered at r=1.50499871e+00 (|T^5| = 1.31050078e+01) ==> Suspected discontinuity encountered at r=1.51499871e+00 (|T^5| = 1.15153535e+01) ==> Suspected discontinuity encountered at r=1.52499871e+00 (|T^5| = 1.00943189e+01) ==> Suspected discontinuity encountered at r=1.53499871e+00 (|T^5| = 8.83776848e+00) ==> Suspected discontinuity encountered at r=1.54499871e+00 (|T^5| = 7.79661752e+00) ==> Suspected discontinuity encountered at r=1.55499871e+00 (|T^5| = 6.83344122e+00) ==> Suspected discontinuity encountered at r=1.56499871e+00 (|T^5| = 6.00774985e+00) ==> Suspected discontinuity encountered at r=1.57499871e+00 (|T^5| = 5.32444459e+00) ==> Suspected discontinuity encountered at r=1.58499871e+00 (|T^5| = 4.64989621e+00) ==> Suspected discontinuity encountered at r=1.59499871e+00 (|T^5| = 4.13215527e+00) ==> Suspected discontinuity encountered at r=1.60499871e+00 (|T^5| = 3.63640599e+00) ==> Suspected discontinuity encountered at r=1.61499871e+00 (|T^5| = 3.21139411e+00) ==> Suspected discontinuity encountered at r=1.62499871e+00 (|T^5| = 2.84266939e+00) ==> Suspected discontinuity encountered at r=1.63499871e+00 (|T^5| = 2.51583476e+00) ==> Suspected discontinuity encountered at r=1.64499871e+00 (|T^5| = 2.22534606e+00) ==> Suspected discontinuity encountered at r=1.65499871e+00 (|T^5| = 1.97056376e+00) ==> Suspected discontinuity encountered at r=1.66499871e+00 (|T^5| = 1.74967101e+00) ==> Suspected discontinuity encountered at r=1.67499871e+00 (|T^5| = 1.55388665e+00) ==> Suspected discontinuity encountered at r=1.68499871e+00 (|T^5| = 1.37989851e+00) ==> Suspected discontinuity encountered at r=1.69499871e+00 (|T^5| = 1.20975711e+00) ==> Suspected discontinuity encountered at r=1.70499871e+00 (|T^5| = 1.12129777e+00) ==> Suspected discontinuity encountered at r=1.02649987e+01 (|T^5| = 2.94234293e+00) ----------------------------------------------------------------------------------------------------- DIMER Bh--Bk ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.08999771e+00 -2.24134723e+00 34 68 none Cutoff separation: 1.10115000e+01 -5.75197182e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -5.75197182e-12 yes 1st-Deriv 1.19323522e-03 ** NO ** 2nd-Deriv -7.58220862e-04 ** NO ** 3rd-Deriv 5.50482474e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.54500,11.01150] at 947 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhBk.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhBk.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhBk.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhBk.dat") ==> Suspected discontinuity encountered at r=1.56499885e+00 (|T^5| = 1.04960531e+01) ==> Suspected discontinuity encountered at r=1.57499885e+00 (|T^5| = 9.18717417e+00) ==> Suspected discontinuity encountered at r=1.58499885e+00 (|T^5| = 8.14369405e+00) ==> Suspected discontinuity encountered at r=1.59499885e+00 (|T^5| = 7.13253530e+00) ==> Suspected discontinuity encountered at r=1.60499885e+00 (|T^5| = 6.34934697e+00) ==> Suspected discontinuity encountered at r=1.61499885e+00 (|T^5| = 5.57032892e+00) ==> Suspected discontinuity encountered at r=1.62499885e+00 (|T^5| = 4.94739435e+00) ==> Suspected discontinuity encountered at r=1.63499885e+00 (|T^5| = 4.35613351e+00) ==> Suspected discontinuity encountered at r=1.64499885e+00 (|T^5| = 3.88961548e+00) ==> Suspected discontinuity encountered at r=1.65499885e+00 (|T^5| = 3.40888660e+00) ==> Suspected discontinuity encountered at r=1.66499885e+00 (|T^5| = 3.05115655e+00) ==> Suspected discontinuity encountered at r=1.67499885e+00 (|T^5| = 2.69512884e+00) ==> Suspected discontinuity encountered at r=1.68499885e+00 (|T^5| = 2.39248898e+00) ==> Suspected discontinuity encountered at r=1.69499885e+00 (|T^5| = 2.12440676e+00) ==> Suspected discontinuity encountered at r=1.70499885e+00 (|T^5| = 1.91911702e+00) ==> Suspected discontinuity encountered at r=1.71499885e+00 (|T^5| = 1.66595529e+00) ==> Suspected discontinuity encountered at r=1.72499885e+00 (|T^5| = 1.49027604e+00) ==> Suspected discontinuity encountered at r=1.73499885e+00 (|T^5| = 1.35021005e+00) ==> Suspected discontinuity encountered at r=1.74499885e+00 (|T^5| = 1.18643652e+00) ==> Suspected discontinuity encountered at r=1.75499885e+00 (|T^5| = 1.06724441e+00) ----------------------------------------------------------------------------------------------------- DIMER Bh--Br ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.60999926e+00 -2.80303140e+00 32 64 none Cutoff separation: 9.30096500e+00 -1.15196524e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.15196524e-12 yes 1st-Deriv 1.76671933e-03 ** NO ** 2nd-Deriv -1.32909400e-03 ** NO ** 3rd-Deriv 1.14240986e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.30500,9.30096] at 800 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhBr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhBr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhBr.dat") ==> Suspected discontinuity encountered at r=1.32499963e+00 (|T^5| = 3.33557182e+00) ==> Suspected discontinuity encountered at r=1.33499963e+00 (|T^5| = 2.89274431e+00) ==> Suspected discontinuity encountered at r=1.34499963e+00 (|T^5| = 2.51135134e+00) ==> Suspected discontinuity encountered at r=1.35499963e+00 (|T^5| = 2.18261781e+00) ==> Suspected discontinuity encountered at r=1.36499963e+00 (|T^5| = 1.89871904e+00) ==> Suspected discontinuity encountered at r=1.37499963e+00 (|T^5| = 1.65355353e+00) ==> Suspected discontinuity encountered at r=1.38499963e+00 (|T^5| = 1.44140298e+00) ==> Suspected discontinuity encountered at r=1.39499963e+00 (|T^5| = 1.25772885e+00) ==> Suspected discontinuity encountered at r=1.40499963e+00 (|T^5| = 1.09852469e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhBr.dat") ==> Suspected discontinuity encountered at r=1.32499963e+00 (|T^5| = 4.76828623e+01) ==> Suspected discontinuity encountered at r=1.33499963e+00 (|T^5| = 4.10535171e+01) ==> Suspected discontinuity encountered at r=1.34499963e+00 (|T^5| = 3.53764286e+01) ==> Suspected discontinuity encountered at r=1.35499963e+00 (|T^5| = 3.05123612e+01) ==> Suspected discontinuity encountered at r=1.36499963e+00 (|T^5| = 2.63495568e+01) ==> Suspected discontinuity encountered at r=1.37499963e+00 (|T^5| = 2.27910653e+01) ==> Suspected discontinuity encountered at r=1.38499963e+00 (|T^5| = 1.97141516e+01) ==> Suspected discontinuity encountered at r=1.39499963e+00 (|T^5| = 1.70903800e+01) ==> Suspected discontinuity encountered at r=1.40499963e+00 (|T^5| = 1.48040122e+01) ==> Suspected discontinuity encountered at r=1.41499963e+00 (|T^5| = 1.28754345e+01) ==> Suspected discontinuity encountered at r=1.42499963e+00 (|T^5| = 1.11542534e+01) ==> Suspected discontinuity encountered at r=1.43499963e+00 (|T^5| = 9.74782755e+00) ==> Suspected discontinuity encountered at r=1.44499963e+00 (|T^5| = 8.44133559e+00) ==> Suspected discontinuity encountered at r=1.45499963e+00 (|T^5| = 7.38902458e+00) ==> Suspected discontinuity encountered at r=1.46499963e+00 (|T^5| = 6.42734477e+00) ==> Suspected discontinuity encountered at r=1.47499963e+00 (|T^5| = 5.62245273e+00) ==> Suspected discontinuity encountered at r=1.48499963e+00 (|T^5| = 4.90655317e+00) ==> Suspected discontinuity encountered at r=1.49499963e+00 (|T^5| = 4.28898468e+00) ==> Suspected discontinuity encountered at r=1.50499963e+00 (|T^5| = 3.77109455e+00) ==> Suspected discontinuity encountered at r=1.51499963e+00 (|T^5| = 3.28455434e+00) ==> Suspected discontinuity encountered at r=1.52499963e+00 (|T^5| = 2.89375584e+00) ==> Suspected discontinuity encountered at r=1.53499963e+00 (|T^5| = 2.53236899e+00) ==> Suspected discontinuity encountered at r=1.54499963e+00 (|T^5| = 2.22914395e+00) ==> Suspected discontinuity encountered at r=1.55499963e+00 (|T^5| = 1.96085220e+00) ==> Suspected discontinuity encountered at r=1.56499963e+00 (|T^5| = 1.71859113e+00) ==> Suspected discontinuity encountered at r=1.57499963e+00 (|T^5| = 1.52307160e+00) ==> Suspected discontinuity encountered at r=1.58499963e+00 (|T^5| = 1.33228382e+00) ==> Suspected discontinuity encountered at r=1.59499963e+00 (|T^5| = 1.18435007e+00) ==> Suspected discontinuity encountered at r=1.60499963e+00 (|T^5| = 1.03959491e+00) ----------------------------------------------------------------------------------------------------- DIMER Bh--C ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.16999975e+00 -5.03940321e+00 31 62 none Cutoff separation: 7.73298000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.82034151e-03 ** NO ** 2nd-Deriv -3.45682699e-03 ** NO ** 3rd-Deriv 3.57219248e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.08500,7.73298] at 665 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhC.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhC.dat") ==> Suspected discontinuity encountered at r=1.10499988e+00 (|T^5| = 1.25378037e+00) ==> Suspected discontinuity encountered at r=1.11499988e+00 (|T^5| = 1.06667848e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhC.dat") ==> Suspected discontinuity encountered at r=1.10499988e+00 (|T^5| = 2.03532594e+01) ==> Suspected discontinuity encountered at r=1.11499988e+00 (|T^5| = 1.71616169e+01) ==> Suspected discontinuity encountered at r=1.12499988e+00 (|T^5| = 1.44923354e+01) ==> Suspected discontinuity encountered at r=1.13499988e+00 (|T^5| = 1.22564846e+01) ==> Suspected discontinuity encountered at r=1.14499988e+00 (|T^5| = 1.03807579e+01) ==> Suspected discontinuity encountered at r=1.15499988e+00 (|T^5| = 8.80474181e+00) ==> Suspected discontinuity encountered at r=1.16499988e+00 (|T^5| = 7.47849693e+00) ==> Suspected discontinuity encountered at r=1.17499988e+00 (|T^5| = 6.36091681e+00) ==> Suspected discontinuity encountered at r=1.18499988e+00 (|T^5| = 5.41769411e+00) ==> Suspected discontinuity encountered at r=1.19499988e+00 (|T^5| = 4.62051230e+00) ==> Suspected discontinuity encountered at r=1.20499988e+00 (|T^5| = 3.94589097e+00) ==> Suspected discontinuity encountered at r=1.21499988e+00 (|T^5| = 3.37406467e+00) ==> Suspected discontinuity encountered at r=1.22499988e+00 (|T^5| = 2.88886243e+00) ==> Suspected discontinuity encountered at r=1.23499988e+00 (|T^5| = 2.47648268e+00) ==> Suspected discontinuity encountered at r=1.24499988e+00 (|T^5| = 2.12561918e+00) ==> Suspected discontinuity encountered at r=1.25499988e+00 (|T^5| = 1.82667964e+00) ==> Suspected discontinuity encountered at r=1.26499988e+00 (|T^5| = 1.57166536e+00) ==> Suspected discontinuity encountered at r=1.27499988e+00 (|T^5| = 1.35380727e+00) ==> Suspected discontinuity encountered at r=1.28499988e+00 (|T^5| = 1.16755738e+00) ==> Suspected discontinuity encountered at r=1.29499988e+00 (|T^5| = 1.00802943e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhC.dat") ==> Suspected discontinuity encountered at r=1.10499988e+00 (|T^5| = 3.48704695e+02) ==> Suspected discontinuity encountered at r=1.11499988e+00 (|T^5| = 2.91456387e+02) ==> Suspected discontinuity encountered at r=1.12499988e+00 (|T^5| = 2.43896329e+02) ==> Suspected discontinuity encountered at r=1.13499988e+00 (|T^5| = 2.04477065e+02) ==> Suspected discontinuity encountered at r=1.14499988e+00 (|T^5| = 1.71722914e+02) ==> Suspected discontinuity encountered at r=1.15499988e+00 (|T^5| = 1.44301312e+02) ==> Suspected discontinuity encountered at r=1.16499988e+00 (|T^5| = 1.21619427e+02) ==> Suspected discontinuity encountered at r=1.17499988e+00 (|T^5| = 1.02507600e+02) ==> Suspected discontinuity encountered at r=1.18499988e+00 (|T^5| = 8.65839992e+01) ==> Suspected discontinuity encountered at r=1.19499988e+00 (|T^5| = 7.32568728e+01) ==> Suspected discontinuity encountered at r=1.20499988e+00 (|T^5| = 6.20043137e+01) ==> Suspected discontinuity encountered at r=1.21499988e+00 (|T^5| = 5.26265189e+01) ==> Suspected discontinuity encountered at r=1.22499988e+00 (|T^5| = 4.46488217e+01) ==> Suspected discontinuity encountered at r=1.23499988e+00 (|T^5| = 3.80103426e+01) ==> Suspected discontinuity encountered at r=1.24499988e+00 (|T^5| = 3.23365547e+01) ==> Suspected discontinuity encountered at r=1.25499988e+00 (|T^5| = 2.75715723e+01) ==> Suspected discontinuity encountered at r=1.26499988e+00 (|T^5| = 2.35543691e+01) ==> Suspected discontinuity encountered at r=1.27499988e+00 (|T^5| = 2.01073602e+01) ==> Suspected discontinuity encountered at r=1.28499988e+00 (|T^5| = 1.72260238e+01) ==> Suspected discontinuity encountered at r=1.29499988e+00 (|T^5| = 1.47448061e+01) ==> Suspected discontinuity encountered at r=1.30499988e+00 (|T^5| = 1.26541682e+01) ==> Suspected discontinuity encountered at r=1.31499988e+00 (|T^5| = 1.08729218e+01) ==> Suspected discontinuity encountered at r=1.32499988e+00 (|T^5| = 9.33353973e+00) ==> Suspected discontinuity encountered at r=1.33499988e+00 (|T^5| = 8.04801827e+00) ==> Suspected discontinuity encountered at r=1.34499988e+00 (|T^5| = 6.92434304e+00) ==> Suspected discontinuity encountered at r=1.35499988e+00 (|T^5| = 5.98038054e+00) ==> Suspected discontinuity encountered at r=1.36499988e+00 (|T^5| = 5.16058666e+00) ==> Suspected discontinuity encountered at r=1.37499988e+00 (|T^5| = 4.46309078e+00) ==> Suspected discontinuity encountered at r=1.38499988e+00 (|T^5| = 3.86154303e+00) ==> Suspected discontinuity encountered at r=1.39499988e+00 (|T^5| = 3.34269707e+00) ==> Suspected discontinuity encountered at r=1.40499988e+00 (|T^5| = 2.90665524e+00) ==> Suspected discontinuity encountered at r=1.41499988e+00 (|T^5| = 2.51212303e+00) ==> Suspected discontinuity encountered at r=1.42499988e+00 (|T^5| = 2.19228570e+00) ==> Suspected discontinuity encountered at r=1.43499988e+00 (|T^5| = 1.89963207e+00) ==> Suspected discontinuity encountered at r=1.44499988e+00 (|T^5| = 1.66045245e+00) ==> Suspected discontinuity encountered at r=1.45499988e+00 (|T^5| = 1.44063320e+00) ==> Suspected discontinuity encountered at r=1.46499988e+00 (|T^5| = 1.26054925e+00) ==> Suspected discontinuity encountered at r=1.47499988e+00 (|T^5| = 1.09916879e+00) ----------------------------------------------------------------------------------------------------- DIMER Bh--Ca ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.16999558e+00 -7.27321659e-01 33 66 none Cutoff separation: 1.12966000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.77430860e-04 ** NO ** 2nd-Deriv -2.33786081e-04 ** NO ** 3rd-Deriv 1.65394709e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.58500,11.29660] at 972 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhCa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhCa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhCa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhCa.dat") ==> Suspected discontinuity encountered at r=1.60499779e+00 (|T^5| = 2.78545474e+00) ==> Suspected discontinuity encountered at r=1.61499779e+00 (|T^5| = 2.46812755e+00) ==> Suspected discontinuity encountered at r=1.62499779e+00 (|T^5| = 2.17374151e+00) ==> Suspected discontinuity encountered at r=1.63499779e+00 (|T^5| = 1.93144227e+00) ==> Suspected discontinuity encountered at r=1.64499779e+00 (|T^5| = 1.70302198e+00) ==> Suspected discontinuity encountered at r=1.65499779e+00 (|T^5| = 1.51153048e+00) ==> Suspected discontinuity encountered at r=1.66499779e+00 (|T^5| = 1.34780728e+00) ==> Suspected discontinuity encountered at r=1.67499779e+00 (|T^5| = 1.17942461e+00) ==> Suspected discontinuity encountered at r=1.68499779e+00 (|T^5| = 1.06431299e+00) ==> Suspected discontinuity encountered at r=1.12649978e+01 (|T^5| = 4.59410859e+00) ----------------------------------------------------------------------------------------------------- DIMER Bh--Cd ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.84999849e+00 -3.87930041e-01 34 68 none Cutoff separation: 1.01562500e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.23913772e-04 ** NO ** 2nd-Deriv -1.54265137e-04 ** NO ** 3rd-Deriv 1.21405041e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.42500,10.15625] at 874 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhCd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhCd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhCd.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhCd.dat") ==> Suspected discontinuity encountered at r=1.44499924e+00 (|T^5| = 3.36631533e+00) ==> Suspected discontinuity encountered at r=1.45499924e+00 (|T^5| = 2.93693195e+00) ==> Suspected discontinuity encountered at r=1.46499924e+00 (|T^5| = 2.55675689e+00) ==> Suspected discontinuity encountered at r=1.47499924e+00 (|T^5| = 2.23874738e+00) ==> Suspected discontinuity encountered at r=1.48499924e+00 (|T^5| = 1.95286784e+00) ==> Suspected discontinuity encountered at r=1.49499924e+00 (|T^5| = 1.70585189e+00) ==> Suspected discontinuity encountered at r=1.50499924e+00 (|T^5| = 1.50003910e+00) ==> Suspected discontinuity encountered at r=1.51499924e+00 (|T^5| = 1.30730438e+00) ==> Suspected discontinuity encountered at r=1.52499924e+00 (|T^5| = 1.15207670e+00) ==> Suspected discontinuity encountered at r=1.53499924e+00 (|T^5| = 1.00783762e+00) ==> Suspected discontinuity encountered at r=1.01249992e+01 (|T^5| = 2.39404801e+00) ----------------------------------------------------------------------------------------------------- DIMER Bh--Ce ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.44999935e+00 -3.20109632e+00 33 66 none Cutoff separation: 1.22944000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.52635164e-03 ** NO ** 2nd-Deriv -8.68726125e-04 ** NO ** 3rd-Deriv 5.64664423e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.72500,12.29440] at 1057 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhCe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhCe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhCe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhCe.dat") ==> Suspected discontinuity encountered at r=1.74499968e+00 (|T^5| = 6.36128112e+00) ==> Suspected discontinuity encountered at r=1.75499968e+00 (|T^5| = 5.76471073e+00) ==> Suspected discontinuity encountered at r=1.76499968e+00 (|T^5| = 5.02848236e+00) ==> Suspected discontinuity encountered at r=1.77499968e+00 (|T^5| = 4.57591817e+00) ==> Suspected discontinuity encountered at r=1.78499968e+00 (|T^5| = 4.08441135e+00) ==> Suspected discontinuity encountered at r=1.79499968e+00 (|T^5| = 3.58477294e+00) ==> Suspected discontinuity encountered at r=1.80499968e+00 (|T^5| = 3.31327363e+00) ==> Suspected discontinuity encountered at r=1.81499968e+00 (|T^5| = 2.88310029e+00) ==> Suspected discontinuity encountered at r=1.82499968e+00 (|T^5| = 2.61602220e+00) ==> Suspected discontinuity encountered at r=1.83499968e+00 (|T^5| = 2.35486867e+00) ==> Suspected discontinuity encountered at r=1.84499968e+00 (|T^5| = 2.09169583e+00) ==> Suspected discontinuity encountered at r=1.85499968e+00 (|T^5| = 1.88117743e+00) ==> Suspected discontinuity encountered at r=1.86499968e+00 (|T^5| = 1.71555461e+00) ==> Suspected discontinuity encountered at r=1.87499968e+00 (|T^5| = 1.51060406e+00) ==> Suspected discontinuity encountered at r=1.88499968e+00 (|T^5| = 1.36405976e+00) ==> Suspected discontinuity encountered at r=1.89499968e+00 (|T^5| = 1.24686335e+00) ==> Suspected discontinuity encountered at r=1.90499968e+00 (|T^5| = 1.10215934e+00) ==> Suspected discontinuity encountered at r=1.91499968e+00 (|T^5| = 1.00517084e+00) ----------------------------------------------------------------------------------------------------- DIMER Bh--Cf ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.08999771e+00 -1.57357892e+00 34 68 none Cutoff separation: 1.10115000e+01 -9.17478333e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -9.17478333e-13 yes 1st-Deriv 8.37732665e-04 ** NO ** 2nd-Deriv -5.32322858e-04 ** NO ** 3rd-Deriv 3.86476312e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.54500,11.01150] at 947 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhCf.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhCf.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhCf.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhCf.dat") ==> Suspected discontinuity encountered at r=1.56499886e+00 (|T^5| = 7.33751485e+00) ==> Suspected discontinuity encountered at r=1.57499886e+00 (|T^5| = 6.48272639e+00) ==> Suspected discontinuity encountered at r=1.58499886e+00 (|T^5| = 5.68945816e+00) ==> Suspected discontinuity encountered at r=1.59499886e+00 (|T^5| = 5.03228477e+00) ==> Suspected discontinuity encountered at r=1.60499886e+00 (|T^5| = 4.43581977e+00) ==> Suspected discontinuity encountered at r=1.61499886e+00 (|T^5| = 3.92624128e+00) ==> Suspected discontinuity encountered at r=1.62499886e+00 (|T^5| = 3.46052122e+00) ==> Suspected discontinuity encountered at r=1.63499886e+00 (|T^5| = 3.07836627e+00) ==> Suspected discontinuity encountered at r=1.64499886e+00 (|T^5| = 2.70398518e+00) ==> Suspected discontinuity encountered at r=1.65499886e+00 (|T^5| = 2.41436732e+00) ==> Suspected discontinuity encountered at r=1.66499886e+00 (|T^5| = 2.13565623e+00) ==> Suspected discontinuity encountered at r=1.67499886e+00 (|T^5| = 1.88831242e+00) ==> Suspected discontinuity encountered at r=1.68499886e+00 (|T^5| = 1.68725219e+00) ==> Suspected discontinuity encountered at r=1.69499886e+00 (|T^5| = 1.48042244e+00) ==> Suspected discontinuity encountered at r=1.70499886e+00 (|T^5| = 1.35984475e+00) ==> Suspected discontinuity encountered at r=1.71499886e+00 (|T^5| = 1.16024042e+00) ==> Suspected discontinuity encountered at r=1.72499886e+00 (|T^5| = 1.05176799e+00) ----------------------------------------------------------------------------------------------------- DIMER Bh--Cl ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.42999564e+00 -4.22788681e+00 33 66 none Cutoff separation: 8.65951500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.86216463e-03 ** NO ** 2nd-Deriv -2.31272723e-03 ** NO ** 3rd-Deriv 2.13468398e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.21500,8.65952] at 745 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhCl.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhCl.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhCl.dat") ==> Suspected discontinuity encountered at r=1.23499782e+00 (|T^5| = 8.08561466e+00) ==> Suspected discontinuity encountered at r=1.24499782e+00 (|T^5| = 6.94038075e+00) ==> Suspected discontinuity encountered at r=1.25499782e+00 (|T^5| = 5.96453356e+00) ==> Suspected discontinuity encountered at r=1.26499782e+00 (|T^5| = 5.13207154e+00) ==> Suspected discontinuity encountered at r=1.27499782e+00 (|T^5| = 4.42096401e+00) ==> Suspected discontinuity encountered at r=1.28499782e+00 (|T^5| = 3.81288070e+00) ==> Suspected discontinuity encountered at r=1.29499782e+00 (|T^5| = 3.29207766e+00) ==> Suspected discontinuity encountered at r=1.30499782e+00 (|T^5| = 2.84572313e+00) ==> Suspected discontinuity encountered at r=1.31499782e+00 (|T^5| = 2.46253876e+00) ==> Suspected discontinuity encountered at r=1.32499782e+00 (|T^5| = 2.13328894e+00) ==> Suspected discontinuity encountered at r=1.33499782e+00 (|T^5| = 1.85007017e+00) ==> Suspected discontinuity encountered at r=1.34499782e+00 (|T^5| = 1.60612505e+00) ==> Suspected discontinuity encountered at r=1.35499782e+00 (|T^5| = 1.39580076e+00) ==> Suspected discontinuity encountered at r=1.36499782e+00 (|T^5| = 1.21427108e+00) ==> Suspected discontinuity encountered at r=1.37499782e+00 (|T^5| = 1.05743084e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhCl.dat") ==> Suspected discontinuity encountered at r=1.23499782e+00 (|T^5| = 1.24062316e+02) ==> Suspected discontinuity encountered at r=1.24499782e+00 (|T^5| = 1.05537727e+02) ==> Suspected discontinuity encountered at r=1.25499782e+00 (|T^5| = 9.00394759e+01) ==> Suspected discontinuity encountered at r=1.26499782e+00 (|T^5| = 7.68595928e+01) ==> Suspected discontinuity encountered at r=1.27499782e+00 (|T^5| = 6.56405578e+01) ==> Suspected discontinuity encountered at r=1.28499782e+00 (|T^5| = 5.62526831e+01) ==> Suspected discontinuity encountered at r=1.29499782e+00 (|T^5| = 4.81213217e+01) ==> Suspected discontinuity encountered at r=1.30499782e+00 (|T^5| = 4.13318870e+01) ==> Suspected discontinuity encountered at r=1.31499782e+00 (|T^5| = 3.54836392e+01) ==> Suspected discontinuity encountered at r=1.32499782e+00 (|T^5| = 3.04771995e+01) ==> Suspected discontinuity encountered at r=1.33499782e+00 (|T^5| = 2.62737517e+01) ==> Suspected discontinuity encountered at r=1.34499782e+00 (|T^5| = 2.26356850e+01) ==> Suspected discontinuity encountered at r=1.35499782e+00 (|T^5| = 1.95002995e+01) ==> Suspected discontinuity encountered at r=1.36499782e+00 (|T^5| = 1.68603650e+01) ==> Suspected discontinuity encountered at r=1.37499782e+00 (|T^5| = 1.45848565e+01) ==> Suspected discontinuity encountered at r=1.38499782e+00 (|T^5| = 1.25976729e+01) ==> Suspected discontinuity encountered at r=1.39499782e+00 (|T^5| = 1.09355881e+01) ==> Suspected discontinuity encountered at r=1.40499782e+00 (|T^5| = 9.47132188e+00) ==> Suspected discontinuity encountered at r=1.41499782e+00 (|T^5| = 8.22760610e+00) ==> Suspected discontinuity encountered at r=1.42499782e+00 (|T^5| = 7.14605342e+00) ==> Suspected discontinuity encountered at r=1.43499782e+00 (|T^5| = 6.21543557e+00) ==> Suspected discontinuity encountered at r=1.44499782e+00 (|T^5| = 5.41437612e+00) ==> Suspected discontinuity encountered at r=1.45499782e+00 (|T^5| = 4.72066599e+00) ==> Suspected discontinuity encountered at r=1.46499782e+00 (|T^5| = 4.10578978e+00) ==> Suspected discontinuity encountered at r=1.47499782e+00 (|T^5| = 3.60360353e+00) ==> Suspected discontinuity encountered at r=1.48499782e+00 (|T^5| = 3.12667253e+00) ==> Suspected discontinuity encountered at r=1.49499782e+00 (|T^5| = 2.75543014e+00) ==> Suspected discontinuity encountered at r=1.50499782e+00 (|T^5| = 2.40155060e+00) ==> Suspected discontinuity encountered at r=1.51499782e+00 (|T^5| = 2.10237788e+00) ==> Suspected discontinuity encountered at r=1.52499782e+00 (|T^5| = 1.85223133e+00) ==> Suspected discontinuity encountered at r=1.53499782e+00 (|T^5| = 1.61834319e+00) ==> Suspected discontinuity encountered at r=1.54499782e+00 (|T^5| = 1.42609593e+00) ==> Suspected discontinuity encountered at r=1.55499782e+00 (|T^5| = 1.24952942e+00) ==> Suspected discontinuity encountered at r=1.56499782e+00 (|T^5| = 1.10417115e+00) ----------------------------------------------------------------------------------------------------- DIMER Bh--Cm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.09999885e+00 -2.74480075e+00 34 68 none Cutoff separation: 1.10471500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.45653670e-03 ** NO ** 2nd-Deriv -9.22583965e-04 ** NO ** 3rd-Deriv 6.67392113e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.55000,11.04715] at 950 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhCm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhCm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhCm.dat") ==> Suspected discontinuity encountered at r=1.56999942e+00 (|T^5| = 1.03514473e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhCm.dat") ==> Suspected discontinuity encountered at r=1.56999942e+00 (|T^5| = 1.25004775e+01) ==> Suspected discontinuity encountered at r=1.57999942e+00 (|T^5| = 1.10312870e+01) ==> Suspected discontinuity encountered at r=1.58999942e+00 (|T^5| = 9.66792387e+00) ==> Suspected discontinuity encountered at r=1.59999942e+00 (|T^5| = 8.59460651e+00) ==> Suspected discontinuity encountered at r=1.60999942e+00 (|T^5| = 7.54486288e+00) ==> Suspected discontinuity encountered at r=1.61999942e+00 (|T^5| = 6.71663188e+00) ==> Suspected discontinuity encountered at r=1.62999942e+00 (|T^5| = 5.86404999e+00) ==> Suspected discontinuity encountered at r=1.63999942e+00 (|T^5| = 5.28910711e+00) ==> Suspected discontinuity encountered at r=1.64999942e+00 (|T^5| = 4.59244911e+00) ==> Suspected discontinuity encountered at r=1.65999942e+00 (|T^5| = 4.13726923e+00) ==> Suspected discontinuity encountered at r=1.66999942e+00 (|T^5| = 3.62515804e+00) ==> Suspected discontinuity encountered at r=1.67999942e+00 (|T^5| = 3.25665189e+00) ==> Suspected discontinuity encountered at r=1.68999942e+00 (|T^5| = 2.84805297e+00) ==> Suspected discontinuity encountered at r=1.69999942e+00 (|T^5| = 2.57734839e+00) ==> Suspected discontinuity encountered at r=1.70999942e+00 (|T^5| = 2.28894591e+00) ==> Suspected discontinuity encountered at r=1.71999942e+00 (|T^5| = 1.99205766e+00) ==> Suspected discontinuity encountered at r=1.72999942e+00 (|T^5| = 1.79998975e+00) ==> Suspected discontinuity encountered at r=1.73999942e+00 (|T^5| = 1.63324119e+00) ==> Suspected discontinuity encountered at r=1.74999942e+00 (|T^5| = 1.41049387e+00) ==> Suspected discontinuity encountered at r=1.75999942e+00 (|T^5| = 1.29250802e+00) ==> Suspected discontinuity encountered at r=1.76999942e+00 (|T^5| = 1.13595271e+00) ==> Suspected discontinuity encountered at r=1.77999942e+00 (|T^5| = 1.02278055e+00) ----------------------------------------------------------------------------------------------------- DIMER Bh--Cn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.62999593e+00 -4.03684015e-01 32 64 none Cutoff separation: 9.37223500e+00 -1.09504419e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.09504419e-12 yes 1st-Deriv 2.52501044e-04 ** NO ** 2nd-Deriv -1.88510765e-04 ** NO ** 3rd-Deriv 1.60800439e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.31500,9.37223] at 806 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhCn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhCn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhCn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhCn.dat") ==> Suspected discontinuity encountered at r=1.33499797e+00 (|T^5| = 6.48898990e+00) ==> Suspected discontinuity encountered at r=1.34499797e+00 (|T^5| = 5.57764020e+00) ==> Suspected discontinuity encountered at r=1.35499797e+00 (|T^5| = 4.81782033e+00) ==> Suspected discontinuity encountered at r=1.36499797e+00 (|T^5| = 4.15923835e+00) ==> Suspected discontinuity encountered at r=1.37499797e+00 (|T^5| = 3.59844215e+00) ==> Suspected discontinuity encountered at r=1.38499797e+00 (|T^5| = 3.10846025e+00) ==> Suspected discontinuity encountered at r=1.39499797e+00 (|T^5| = 2.70077248e+00) ==> Suspected discontinuity encountered at r=1.40499797e+00 (|T^5| = 2.33627816e+00) ==> Suspected discontinuity encountered at r=1.41499797e+00 (|T^5| = 2.02830287e+00) ==> Suspected discontinuity encountered at r=1.42499797e+00 (|T^5| = 1.76783038e+00) ==> Suspected discontinuity encountered at r=1.43499797e+00 (|T^5| = 1.53089029e+00) ==> Suspected discontinuity encountered at r=1.44499797e+00 (|T^5| = 1.33809196e+00) ==> Suspected discontinuity encountered at r=1.45499797e+00 (|T^5| = 1.16301991e+00) ==> Suspected discontinuity encountered at r=1.46499797e+00 (|T^5| = 1.01657513e+00) ----------------------------------------------------------------------------------------------------- DIMER Bh--Co ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.66999486e+00 -2.25703435e+00 32 64 none Cutoff separation: 9.51478000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.39060141e-03 ** NO ** 2nd-Deriv -1.02267615e-03 ** NO ** 3rd-Deriv 8.58966625e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.33500,9.51478] at 818 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhCo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhCo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhCo.dat") ==> Suspected discontinuity encountered at r=1.35499743e+00 (|T^5| = 2.30879414e+00) ==> Suspected discontinuity encountered at r=1.36499743e+00 (|T^5| = 2.00861875e+00) ==> Suspected discontinuity encountered at r=1.37499743e+00 (|T^5| = 1.74916204e+00) ==> Suspected discontinuity encountered at r=1.38499743e+00 (|T^5| = 1.52481698e+00) ==> Suspected discontinuity encountered at r=1.39499743e+00 (|T^5| = 1.33050010e+00) ==> Suspected discontinuity encountered at r=1.40499743e+00 (|T^5| = 1.16209245e+00) ==> Suspected discontinuity encountered at r=1.41499743e+00 (|T^5| = 1.01598213e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhCo.dat") ==> Suspected discontinuity encountered at r=1.35499743e+00 (|T^5| = 3.23501318e+01) ==> Suspected discontinuity encountered at r=1.36499743e+00 (|T^5| = 2.78342349e+01) ==> Suspected discontinuity encountered at r=1.37499743e+00 (|T^5| = 2.41064992e+01) ==> Suspected discontinuity encountered at r=1.38499743e+00 (|T^5| = 2.08708467e+01) ==> Suspected discontinuity encountered at r=1.39499743e+00 (|T^5| = 1.80638560e+01) ==> Suspected discontinuity encountered at r=1.40499743e+00 (|T^5| = 1.56718689e+01) ==> Suspected discontinuity encountered at r=1.41499743e+00 (|T^5| = 1.36000748e+01) ==> Suspected discontinuity encountered at r=1.42499743e+00 (|T^5| = 1.18380745e+01) ==> Suspected discontinuity encountered at r=1.43499743e+00 (|T^5| = 1.02594623e+01) ==> Suspected discontinuity encountered at r=1.44499743e+00 (|T^5| = 8.97786937e+00) ==> Suspected discontinuity encountered at r=1.45499743e+00 (|T^5| = 7.78178910e+00) ==> Suspected discontinuity encountered at r=1.46499743e+00 (|T^5| = 6.82086332e+00) ==> Suspected discontinuity encountered at r=1.47499743e+00 (|T^5| = 5.93187305e+00) ==> Suspected discontinuity encountered at r=1.48499743e+00 (|T^5| = 5.20276877e+00) ==> Suspected discontinuity encountered at r=1.49499743e+00 (|T^5| = 4.53474758e+00) ==> Suspected discontinuity encountered at r=1.50499743e+00 (|T^5| = 3.98536875e+00) ==> Suspected discontinuity encountered at r=1.51499743e+00 (|T^5| = 3.47210686e+00) ==> Suspected discontinuity encountered at r=1.52499743e+00 (|T^5| = 3.07106655e+00) ==> Suspected discontinuity encountered at r=1.53499743e+00 (|T^5| = 2.67011529e+00) ==> Suspected discontinuity encountered at r=1.54499743e+00 (|T^5| = 2.36415748e+00) ==> Suspected discontinuity encountered at r=1.55499743e+00 (|T^5| = 2.06926605e+00) ==> Suspected discontinuity encountered at r=1.56499743e+00 (|T^5| = 1.82365407e+00) ==> Suspected discontinuity encountered at r=1.57499743e+00 (|T^5| = 1.60541430e+00) ==> Suspected discontinuity encountered at r=1.58499743e+00 (|T^5| = 1.41495322e+00) ==> Suspected discontinuity encountered at r=1.59499743e+00 (|T^5| = 1.24794503e+00) ==> Suspected discontinuity encountered at r=1.60499743e+00 (|T^5| = 1.10449265e+00) ----------------------------------------------------------------------------------------------------- DIMER Bh--Cr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.79999841e+00 -2.47532758e+00 34 68 none Cutoff separation: 9.97804500e+00 -3.59469182e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -3.59469182e-12 yes 1st-Deriv 1.45430181e-03 ** NO ** 2nd-Deriv -1.01982401e-03 ** NO ** 3rd-Deriv 8.17097747e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.40000,9.97804] at 858 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhCr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhCr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhCr.dat") ==> Suspected discontinuity encountered at r=1.41999921e+00 (|T^5| = 1.84428851e+00) ==> Suspected discontinuity encountered at r=1.42999921e+00 (|T^5| = 1.61470264e+00) ==> Suspected discontinuity encountered at r=1.43999921e+00 (|T^5| = 1.41494517e+00) ==> Suspected discontinuity encountered at r=1.44999921e+00 (|T^5| = 1.24108313e+00) ==> Suspected discontinuity encountered at r=1.45999921e+00 (|T^5| = 1.08954039e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhCr.dat") ==> Suspected discontinuity encountered at r=1.41999921e+00 (|T^5| = 2.46390084e+01) ==> Suspected discontinuity encountered at r=1.42999921e+00 (|T^5| = 2.13414749e+01) ==> Suspected discontinuity encountered at r=1.43999921e+00 (|T^5| = 1.86688489e+01) ==> Suspected discontinuity encountered at r=1.44999921e+00 (|T^5| = 1.61744599e+01) ==> Suspected discontinuity encountered at r=1.45999921e+00 (|T^5| = 1.41771086e+01) ==> Suspected discontinuity encountered at r=1.46999921e+00 (|T^5| = 1.23255295e+01) ==> Suspected discontinuity encountered at r=1.47999921e+00 (|T^5| = 1.07685689e+01) ==> Suspected discontinuity encountered at r=1.48999921e+00 (|T^5| = 9.45183515e+00) ==> Suspected discontinuity encountered at r=1.49999921e+00 (|T^5| = 8.22195321e+00) ==> Suspected discontinuity encountered at r=1.50999921e+00 (|T^5| = 7.24269950e+00) ==> Suspected discontinuity encountered at r=1.51999921e+00 (|T^5| = 6.32365919e+00) ==> Suspected discontinuity encountered at r=1.52999921e+00 (|T^5| = 5.55573874e+00) ==> Suspected discontinuity encountered at r=1.53999921e+00 (|T^5| = 4.88795347e+00) ==> Suspected discontinuity encountered at r=1.54999921e+00 (|T^5| = 4.27527689e+00) ==> Suspected discontinuity encountered at r=1.55999921e+00 (|T^5| = 3.78739170e+00) ==> Suspected discontinuity encountered at r=1.56999921e+00 (|T^5| = 3.30703058e+00) ==> Suspected discontinuity encountered at r=1.57999921e+00 (|T^5| = 2.93124321e+00) ==> Suspected discontinuity encountered at r=1.58999921e+00 (|T^5| = 2.58311428e+00) ==> Suspected discontinuity encountered at r=1.59999921e+00 (|T^5| = 2.26716331e+00) ==> Suspected discontinuity encountered at r=1.60999921e+00 (|T^5| = 2.01908744e+00) ==> Suspected discontinuity encountered at r=1.61999921e+00 (|T^5| = 1.77034082e+00) ==> Suspected discontinuity encountered at r=1.62999921e+00 (|T^5| = 1.57399788e+00) ==> Suspected discontinuity encountered at r=1.63999921e+00 (|T^5| = 1.39079142e+00) ==> Suspected discontinuity encountered at r=1.64999921e+00 (|T^5| = 1.22970846e+00) ==> Suspected discontinuity encountered at r=1.65999921e+00 (|T^5| = 1.09546689e+00) ----------------------------------------------------------------------------------------------------- DIMER Bh--Cs ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.84999993e+00 -1.28886354e+00 35 71 none Cutoff separation: 1.37198000e+01 -1.43361581e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.43361581e-12 yes 1st-Deriv 5.50719129e-04 ** NO ** 2nd-Deriv -2.80865584e-04 ** NO ** 3rd-Deriv 1.63660917e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.92500,13.71980] at 1180 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhCs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhCs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhCs.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhCs.dat") ==> Suspected discontinuity encountered at r=1.94499996e+00 (|T^5| = 1.10829264e+00) ----------------------------------------------------------------------------------------------------- DIMER Bh--Cu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.72999607e+00 -2.85517534e+00 32 64 none Cutoff separation: 9.72859500e+00 -4.25772568e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -4.25772568e-12 yes 1st-Deriv 1.72047119e-03 ** NO ** 2nd-Deriv -1.23740945e-03 ** NO ** 3rd-Deriv 1.01685156e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.36500,9.72859] at 837 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhCu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhCu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhCu.dat") ==> Suspected discontinuity encountered at r=1.38499804e+00 (|T^5| = 2.51873795e+00) ==> Suspected discontinuity encountered at r=1.39499804e+00 (|T^5| = 2.19773301e+00) ==> Suspected discontinuity encountered at r=1.40499804e+00 (|T^5| = 1.91964167e+00) ==> Suspected discontinuity encountered at r=1.41499804e+00 (|T^5| = 1.67820872e+00) ==> Suspected discontinuity encountered at r=1.42499804e+00 (|T^5| = 1.46861718e+00) ==> Suspected discontinuity encountered at r=1.43499804e+00 (|T^5| = 1.28634626e+00) ==> Suspected discontinuity encountered at r=1.44499804e+00 (|T^5| = 1.12774705e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhCu.dat") ==> Suspected discontinuity encountered at r=1.38499804e+00 (|T^5| = 3.44327761e+01) ==> Suspected discontinuity encountered at r=1.39499804e+00 (|T^5| = 2.98618584e+01) ==> Suspected discontinuity encountered at r=1.40499804e+00 (|T^5| = 2.58839200e+01) ==> Suspected discontinuity encountered at r=1.41499804e+00 (|T^5| = 2.24578273e+01) ==> Suspected discontinuity encountered at r=1.42499804e+00 (|T^5| = 1.95425805e+01) ==> Suspected discontinuity encountered at r=1.43499804e+00 (|T^5| = 1.69904923e+01) ==> Suspected discontinuity encountered at r=1.44499804e+00 (|T^5| = 1.47631860e+01) ==> Suspected discontinuity encountered at r=1.45499804e+00 (|T^5| = 1.29262850e+01) ==> Suspected discontinuity encountered at r=1.46499804e+00 (|T^5| = 1.12039244e+01) ==> Suspected discontinuity encountered at r=1.47499804e+00 (|T^5| = 9.84052885e+00) ==> Suspected discontinuity encountered at r=1.48499804e+00 (|T^5| = 8.57409051e+00) ==> Suspected discontinuity encountered at r=1.49499804e+00 (|T^5| = 7.49884645e+00) ==> Suspected discontinuity encountered at r=1.50499804e+00 (|T^5| = 6.56963373e+00) ==> Suspected discontinuity encountered at r=1.51499804e+00 (|T^5| = 5.76016087e+00) ==> Suspected discontinuity encountered at r=1.52499804e+00 (|T^5| = 5.04861199e+00) ==> Suspected discontinuity encountered at r=1.53499804e+00 (|T^5| = 4.42636437e+00) ==> Suspected discontinuity encountered at r=1.54499804e+00 (|T^5| = 3.89840128e+00) ==> Suspected discontinuity encountered at r=1.55499804e+00 (|T^5| = 3.41927759e+00) ==> Suspected discontinuity encountered at r=1.56499804e+00 (|T^5| = 3.01157247e+00) ==> Suspected discontinuity encountered at r=1.57499804e+00 (|T^5| = 2.65297044e+00) ==> Suspected discontinuity encountered at r=1.58499804e+00 (|T^5| = 2.34102552e+00) ==> Suspected discontinuity encountered at r=1.59499804e+00 (|T^5| = 2.05791518e+00) ==> Suspected discontinuity encountered at r=1.60499804e+00 (|T^5| = 1.81945200e+00) ==> Suspected discontinuity encountered at r=1.61499804e+00 (|T^5| = 1.61303841e+00) ==> Suspected discontinuity encountered at r=1.62499804e+00 (|T^5| = 1.41874302e+00) ==> Suspected discontinuity encountered at r=1.63499804e+00 (|T^5| = 1.25646253e+00) ==> Suspected discontinuity encountered at r=1.64499804e+00 (|T^5| = 1.11711046e+00) ==> Suspected discontinuity encountered at r=9.69499804e+00 (|T^5| = 5.13905582e+00) ----------------------------------------------------------------------------------------------------- DIMER Bh--Db ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.89999856e+00 -3.79020579e+00 34 68 none Cutoff separation: 1.03344000e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.15003546e-03 ** NO ** 2nd-Deriv -1.45575427e-03 ** NO ** 3rd-Deriv 1.12533155e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.45000,10.33440] at 889 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhDb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhDb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhDb.dat") ==> Suspected discontinuity encountered at r=1.46999928e+00 (|T^5| = 2.23382267e+00) ==> Suspected discontinuity encountered at r=1.47999928e+00 (|T^5| = 1.96464316e+00) ==> Suspected discontinuity encountered at r=1.48999928e+00 (|T^5| = 1.72921197e+00) ==> Suspected discontinuity encountered at r=1.49999928e+00 (|T^5| = 1.52339301e+00) ==> Suspected discontinuity encountered at r=1.50999928e+00 (|T^5| = 1.34314208e+00) ==> Suspected discontinuity encountered at r=1.51999928e+00 (|T^5| = 1.18522136e+00) ==> Suspected discontinuity encountered at r=1.52999928e+00 (|T^5| = 1.04671775e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhDb.dat") ==> Suspected discontinuity encountered at r=1.46999928e+00 (|T^5| = 2.87686356e+01) ==> Suspected discontinuity encountered at r=1.47999928e+00 (|T^5| = 2.51777025e+01) ==> Suspected discontinuity encountered at r=1.48999928e+00 (|T^5| = 2.19918805e+01) ==> Suspected discontinuity encountered at r=1.49999928e+00 (|T^5| = 1.92368991e+01) ==> Suspected discontinuity encountered at r=1.50999928e+00 (|T^5| = 1.68440817e+01) ==> Suspected discontinuity encountered at r=1.51999928e+00 (|T^5| = 1.48198028e+01) ==> Suspected discontinuity encountered at r=1.52999928e+00 (|T^5| = 1.29098584e+01) ==> Suspected discontinuity encountered at r=1.53999928e+00 (|T^5| = 1.14306851e+01) ==> Suspected discontinuity encountered at r=1.54999928e+00 (|T^5| = 9.97963749e+00) ==> Suspected discontinuity encountered at r=1.55999928e+00 (|T^5| = 8.81353786e+00) ==> Suspected discontinuity encountered at r=1.56999928e+00 (|T^5| = 7.74761274e+00) ==> Suspected discontinuity encountered at r=1.57999928e+00 (|T^5| = 6.82254253e+00) ==> Suspected discontinuity encountered at r=1.58999928e+00 (|T^5| = 6.01807724e+00) ==> Suspected discontinuity encountered at r=1.59999928e+00 (|T^5| = 5.32122725e+00) ==> Suspected discontinuity encountered at r=1.60999928e+00 (|T^5| = 4.67793397e+00) ==> Suspected discontinuity encountered at r=1.61999928e+00 (|T^5| = 4.15313154e+00) ==> Suspected discontinuity encountered at r=1.62999928e+00 (|T^5| = 3.66668501e+00) ==> Suspected discontinuity encountered at r=1.63999928e+00 (|T^5| = 3.24122442e+00) ==> Suspected discontinuity encountered at r=1.64999928e+00 (|T^5| = 2.87915756e+00) ==> Suspected discontinuity encountered at r=1.65999928e+00 (|T^5| = 2.54106921e+00) ==> Suspected discontinuity encountered at r=1.66999928e+00 (|T^5| = 2.27377607e+00) ==> Suspected discontinuity encountered at r=1.67999928e+00 (|T^5| = 1.98801508e+00) ==> Suspected discontinuity encountered at r=1.68999928e+00 (|T^5| = 1.79452764e+00) ==> Suspected discontinuity encountered at r=1.69999928e+00 (|T^5| = 1.57634862e+00) ==> Suspected discontinuity encountered at r=1.70999928e+00 (|T^5| = 1.43828941e+00) ==> Suspected discontinuity encountered at r=1.71999928e+00 (|T^5| = 1.21316297e+00) ==> Suspected discontinuity encountered at r=1.72999928e+00 (|T^5| = 1.13996994e+00) ----------------------------------------------------------------------------------------------------- DIMER Bh--Ds ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.68999714e+00 -3.35674548e+00 32 64 none Cutoff separation: 9.58605000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.05279151e-03 ** NO ** 2nd-Deriv -1.49837920e-03 ** NO ** 3rd-Deriv 1.24957895e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.34500,9.58605] at 825 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhDs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhDs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhDs.dat") ==> Suspected discontinuity encountered at r=1.36499857e+00 (|T^5| = 3.26718267e+00) ==> Suspected discontinuity encountered at r=1.37499857e+00 (|T^5| = 2.84530203e+00) ==> Suspected discontinuity encountered at r=1.38499857e+00 (|T^5| = 2.48025602e+00) ==> Suspected discontinuity encountered at r=1.39499857e+00 (|T^5| = 2.16426937e+00) ==> Suspected discontinuity encountered at r=1.40499857e+00 (|T^5| = 1.89031410e+00) ==> Suspected discontinuity encountered at r=1.41499857e+00 (|T^5| = 1.65260341e+00) ==> Suspected discontinuity encountered at r=1.42499857e+00 (|T^5| = 1.44619238e+00) ==> Suspected discontinuity encountered at r=1.43499857e+00 (|T^5| = 1.26671694e+00) ==> Suspected discontinuity encountered at r=1.44499857e+00 (|T^5| = 1.11050728e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhDs.dat") ==> Suspected discontinuity encountered at r=1.36499857e+00 (|T^5| = 4.53579859e+01) ==> Suspected discontinuity encountered at r=1.37499857e+00 (|T^5| = 3.91924363e+01) ==> Suspected discontinuity encountered at r=1.38499857e+00 (|T^5| = 3.39336059e+01) ==> Suspected discontinuity encountered at r=1.39499857e+00 (|T^5| = 2.93941908e+01) ==> Suspected discontinuity encountered at r=1.40499857e+00 (|T^5| = 2.54848041e+01) ==> Suspected discontinuity encountered at r=1.41499857e+00 (|T^5| = 2.21499023e+01) ==> Suspected discontinuity encountered at r=1.42499857e+00 (|T^5| = 1.91965286e+01) ==> Suspected discontinuity encountered at r=1.43499857e+00 (|T^5| = 1.67627208e+01) ==> Suspected discontinuity encountered at r=1.44499857e+00 (|T^5| = 1.45347993e+01) ==> Suspected discontinuity encountered at r=1.45499857e+00 (|T^5| = 1.27123636e+01) ==> Suspected discontinuity encountered at r=1.46499857e+00 (|T^5| = 1.10543981e+01) ==> Suspected discontinuity encountered at r=1.47499857e+00 (|T^5| = 9.68091117e+00) ==> Suspected discontinuity encountered at r=1.48499857e+00 (|T^5| = 8.44198091e+00) ==> Suspected discontinuity encountered at r=1.49499857e+00 (|T^5| = 7.38290447e+00) ==> Suspected discontinuity encountered at r=1.50499857e+00 (|T^5| = 6.47588696e+00) ==> Suspected discontinuity encountered at r=1.51499857e+00 (|T^5| = 5.67384565e+00) ==> Suspected discontinuity encountered at r=1.52499857e+00 (|T^5| = 4.95560768e+00) ==> Suspected discontinuity encountered at r=1.53499857e+00 (|T^5| = 4.37736421e+00) ==> Suspected discontinuity encountered at r=1.54499857e+00 (|T^5| = 3.83042556e+00) ==> Suspected discontinuity encountered at r=1.55499857e+00 (|T^5| = 3.36439788e+00) ==> Suspected discontinuity encountered at r=1.56499857e+00 (|T^5| = 2.97126906e+00) ==> Suspected discontinuity encountered at r=1.57499857e+00 (|T^5| = 2.61171177e+00) ==> Suspected discontinuity encountered at r=1.58499857e+00 (|T^5| = 2.30211567e+00) ==> Suspected discontinuity encountered at r=1.59499857e+00 (|T^5| = 2.02467672e+00) ==> Suspected discontinuity encountered at r=1.60499857e+00 (|T^5| = 1.80041052e+00) ==> Suspected discontinuity encountered at r=1.61499857e+00 (|T^5| = 1.58041520e+00) ==> Suspected discontinuity encountered at r=1.62499857e+00 (|T^5| = 1.39813103e+00) ==> Suspected discontinuity encountered at r=1.63499857e+00 (|T^5| = 1.23960101e+00) ==> Suspected discontinuity encountered at r=1.64499857e+00 (|T^5| = 1.09992975e+00) ==> Suspected discontinuity encountered at r=9.55499857e+00 (|T^5| = 1.96970189e+01) ----------------------------------------------------------------------------------------------------- DIMER Bh--Dy ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.32999693e+00 -1.65869782e+00 33 66 none Cutoff separation: 1.18667500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 8.19409657e-04 ** NO ** 2nd-Deriv -4.83154176e-04 ** NO ** 3rd-Deriv 3.25488075e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.66500,11.86675] at 1021 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhDy.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhDy.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhDy.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhDy.dat") ==> Suspected discontinuity encountered at r=1.68499847e+00 (|T^5| = 4.35992446e+00) ==> Suspected discontinuity encountered at r=1.69499847e+00 (|T^5| = 3.83254771e+00) ==> Suspected discontinuity encountered at r=1.70499847e+00 (|T^5| = 3.51546370e+00) ==> Suspected discontinuity encountered at r=1.71499847e+00 (|T^5| = 3.00618757e+00) ==> Suspected discontinuity encountered at r=1.72499847e+00 (|T^5| = 2.71578549e+00) ==> Suspected discontinuity encountered at r=1.73499847e+00 (|T^5| = 2.45432853e+00) ==> Suspected discontinuity encountered at r=1.74499847e+00 (|T^5| = 2.14654542e+00) ==> Suspected discontinuity encountered at r=1.75499847e+00 (|T^5| = 1.94953065e+00) ==> Suspected discontinuity encountered at r=1.76499847e+00 (|T^5| = 1.71360974e+00) ==> Suspected discontinuity encountered at r=1.77499847e+00 (|T^5| = 1.54432438e+00) ==> Suspected discontinuity encountered at r=1.78499847e+00 (|T^5| = 1.37410248e+00) ==> Suspected discontinuity encountered at r=1.79499847e+00 (|T^5| = 1.24065636e+00) ==> Suspected discontinuity encountered at r=1.80499847e+00 (|T^5| = 1.09445006e+00) ==> Suspected discontinuity encountered at r=1.18349985e+01 (|T^5| = 1.03355696e+01) ----------------------------------------------------------------------------------------------------- DIMER Bh--Er ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.29999914e+00 -1.71624336e+00 33 67 none Cutoff separation: 1.17598500e+01 -1.88547767e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.88547767e-12 yes 1st-Deriv 8.55544705e-04 ** NO ** 2nd-Deriv -5.09046051e-04 ** NO ** 3rd-Deriv 3.46058505e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.65000,11.75985] at 1011 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhEr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhEr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhEr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhEr.dat") ==> Suspected discontinuity encountered at r=1.66999957e+00 (|T^5| = 4.85032385e+00) ==> Suspected discontinuity encountered at r=1.67999957e+00 (|T^5| = 4.25387040e+00) ==> Suspected discontinuity encountered at r=1.68999957e+00 (|T^5| = 3.83243843e+00) ==> Suspected discontinuity encountered at r=1.69999957e+00 (|T^5| = 3.35611890e+00) ==> Suspected discontinuity encountered at r=1.70999957e+00 (|T^5| = 3.07627371e+00) ==> Suspected discontinuity encountered at r=1.71999957e+00 (|T^5| = 2.61369897e+00) ==> Suspected discontinuity encountered at r=1.72999957e+00 (|T^5| = 2.39579155e+00) ==> Suspected discontinuity encountered at r=1.73999957e+00 (|T^5| = 2.15402600e+00) ==> Suspected discontinuity encountered at r=1.74999957e+00 (|T^5| = 1.87823864e+00) ==> Suspected discontinuity encountered at r=1.75999957e+00 (|T^5| = 1.69924379e+00) ==> Suspected discontinuity encountered at r=1.76999957e+00 (|T^5| = 1.51858459e+00) ==> Suspected discontinuity encountered at r=1.77999957e+00 (|T^5| = 1.34706042e+00) ==> Suspected discontinuity encountered at r=1.78999957e+00 (|T^5| = 1.20922831e+00) ==> Suspected discontinuity encountered at r=1.79999957e+00 (|T^5| = 1.08390172e+00) ----------------------------------------------------------------------------------------------------- DIMER Bh--Es ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.05999991e+00 -1.57357892e+00 34 68 none Cutoff separation: 1.09046000e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 8.45944840e-04 ** NO ** 2nd-Deriv -5.42827081e-04 ** NO ** 3rd-Deriv 3.97839179e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.53000,10.90460] at 938 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhEs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhEs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhEs.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhEs.dat") ==> Suspected discontinuity encountered at r=1.54999995e+00 (|T^5| = 7.93359360e+00) ==> Suspected discontinuity encountered at r=1.55999995e+00 (|T^5| = 6.95214488e+00) ==> Suspected discontinuity encountered at r=1.56999995e+00 (|T^5| = 6.13087821e+00) ==> Suspected discontinuity encountered at r=1.57999995e+00 (|T^5| = 5.39725903e+00) ==> Suspected discontinuity encountered at r=1.58999995e+00 (|T^5| = 4.77288810e+00) ==> Suspected discontinuity encountered at r=1.59999995e+00 (|T^5| = 4.18848521e+00) ==> Suspected discontinuity encountered at r=1.60999995e+00 (|T^5| = 3.71824331e+00) ==> Suspected discontinuity encountered at r=1.61999995e+00 (|T^5| = 3.27730667e+00) ==> Suspected discontinuity encountered at r=1.62999995e+00 (|T^5| = 2.89886633e+00) ==> Suspected discontinuity encountered at r=1.63999995e+00 (|T^5| = 2.57368663e+00) ==> Suspected discontinuity encountered at r=1.64999995e+00 (|T^5| = 2.26952022e+00) ==> Suspected discontinuity encountered at r=1.65999995e+00 (|T^5| = 2.00981361e+00) ==> Suspected discontinuity encountered at r=1.66999995e+00 (|T^5| = 1.80472304e+00) ==> Suspected discontinuity encountered at r=1.67999995e+00 (|T^5| = 1.56975474e+00) ==> Suspected discontinuity encountered at r=1.68999995e+00 (|T^5| = 1.42111265e+00) ==> Suspected discontinuity encountered at r=1.69999995e+00 (|T^5| = 1.24172030e+00) ==> Suspected discontinuity encountered at r=1.70999995e+00 (|T^5| = 1.14482338e+00) ----------------------------------------------------------------------------------------------------- DIMER Bh--Eu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.38999815e+00 -1.30923688e+00 33 67 none Cutoff separation: 1.20805500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 6.35332784e-04 ** NO ** 2nd-Deriv -3.67993910e-04 ** NO ** 3rd-Deriv 2.43446926e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.69500,12.08055] at 1039 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhEu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhEu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhEu.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhEu.dat") ==> Suspected discontinuity encountered at r=1.71499907e+00 (|T^5| = 2.96733560e+00) ==> Suspected discontinuity encountered at r=1.72499907e+00 (|T^5| = 2.64369040e+00) ==> Suspected discontinuity encountered at r=1.73499907e+00 (|T^5| = 2.38815676e+00) ==> Suspected discontinuity encountered at r=1.74499907e+00 (|T^5| = 2.11999695e+00) ==> Suspected discontinuity encountered at r=1.75499907e+00 (|T^5| = 1.89265715e+00) ==> Suspected discontinuity encountered at r=1.76499907e+00 (|T^5| = 1.68574721e+00) ==> Suspected discontinuity encountered at r=1.77499907e+00 (|T^5| = 1.49913472e+00) ==> Suspected discontinuity encountered at r=1.78499907e+00 (|T^5| = 1.35821830e+00) ==> Suspected discontinuity encountered at r=1.79499907e+00 (|T^5| = 1.20182949e+00) ==> Suspected discontinuity encountered at r=1.80499907e+00 (|T^5| = 1.07088949e+00) ----------------------------------------------------------------------------------------------------- DIMER Bh--F ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.97999499e+00 -2.53038949e+00 32 64 none Cutoff separation: 7.05590000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.10231722e-03 ** NO ** 2nd-Deriv -2.08489277e-03 ** NO ** 3rd-Deriv 2.36145650e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [0.99000,7.05590] at 607 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhF.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhF.dat") ==> Suspected discontinuity encountered at r=1.00999749e+00 (|T^5| = 1.05054630e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhF.dat") ==> Suspected discontinuity encountered at r=1.00999749e+00 (|T^5| = 1.86527028e+01) ==> Suspected discontinuity encountered at r=1.01999749e+00 (|T^5| = 1.54793982e+01) ==> Suspected discontinuity encountered at r=1.02999749e+00 (|T^5| = 1.28692203e+01) ==> Suspected discontinuity encountered at r=1.03999749e+00 (|T^5| = 1.07181975e+01) ==> Suspected discontinuity encountered at r=1.04999749e+00 (|T^5| = 8.94225195e+00) ==> Suspected discontinuity encountered at r=1.05999749e+00 (|T^5| = 7.47335010e+00) ==> Suspected discontinuity encountered at r=1.06999749e+00 (|T^5| = 6.25617031e+00) ==> Suspected discontinuity encountered at r=1.07999749e+00 (|T^5| = 5.24588935e+00) ==> Suspected discontinuity encountered at r=1.08999749e+00 (|T^5| = 4.40583744e+00) ==> Suspected discontinuity encountered at r=1.09999749e+00 (|T^5| = 3.70618288e+00) ==> Suspected discontinuity encountered at r=1.10999749e+00 (|T^5| = 3.12249047e+00) ==> Suspected discontinuity encountered at r=1.11999749e+00 (|T^5| = 2.63474506e+00) ==> Suspected discontinuity encountered at r=1.12999749e+00 (|T^5| = 2.22651632e+00) ==> Suspected discontinuity encountered at r=1.13999749e+00 (|T^5| = 1.88433038e+00) ==> Suspected discontinuity encountered at r=1.14999749e+00 (|T^5| = 1.59702806e+00) ==> Suspected discontinuity encountered at r=1.15999749e+00 (|T^5| = 1.35547013e+00) ==> Suspected discontinuity encountered at r=1.16999749e+00 (|T^5| = 1.15205069e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhF.dat") ==> Suspected discontinuity encountered at r=1.00999749e+00 (|T^5| = 3.49521009e+02) ==> Suspected discontinuity encountered at r=1.01999749e+00 (|T^5| = 2.87296270e+02) ==> Suspected discontinuity encountered at r=1.02999749e+00 (|T^5| = 2.36493829e+02) ==> Suspected discontinuity encountered at r=1.03999749e+00 (|T^5| = 1.95109882e+02) ==> Suspected discontinuity encountered at r=1.04999749e+00 (|T^5| = 1.61225440e+02) ==> Suspected discontinuity encountered at r=1.05999749e+00 (|T^5| = 1.33485977e+02) ==> Suspected discontinuity encountered at r=1.06999749e+00 (|T^5| = 1.10697386e+02) ==> Suspected discontinuity encountered at r=1.07999749e+00 (|T^5| = 9.19763062e+01) ==> Suspected discontinuity encountered at r=1.08999749e+00 (|T^5| = 7.65420667e+01) ==> Suspected discontinuity encountered at r=1.09999749e+00 (|T^5| = 6.37856966e+01) ==> Suspected discontinuity encountered at r=1.10999749e+00 (|T^5| = 5.32937190e+01) ==> Suspected discontinuity encountered at r=1.11999749e+00 (|T^5| = 4.45383822e+01) ==> Suspected discontinuity encountered at r=1.12999749e+00 (|T^5| = 3.73241449e+01) ==> Suspected discontinuity encountered at r=1.13999749e+00 (|T^5| = 3.13054409e+01) ==> Suspected discontinuity encountered at r=1.14999749e+00 (|T^5| = 2.63073059e+01) ==> Suspected discontinuity encountered at r=1.15999749e+00 (|T^5| = 2.21328742e+01) ==> Suspected discontinuity encountered at r=1.16999749e+00 (|T^5| = 1.86534642e+01) ==> Suspected discontinuity encountered at r=1.17999749e+00 (|T^5| = 1.57447122e+01) ==> Suspected discontinuity encountered at r=1.18999749e+00 (|T^5| = 1.33030265e+01) ==> Suspected discontinuity encountered at r=1.19999749e+00 (|T^5| = 1.12607470e+01) ==> Suspected discontinuity encountered at r=1.20999749e+00 (|T^5| = 9.54020485e+00) ==> Suspected discontinuity encountered at r=1.21999749e+00 (|T^5| = 8.10169293e+00) ==> Suspected discontinuity encountered at r=1.22999749e+00 (|T^5| = 6.87948772e+00) ==> Suspected discontinuity encountered at r=1.23999749e+00 (|T^5| = 5.85631775e+00) ==> Suspected discontinuity encountered at r=1.24999749e+00 (|T^5| = 4.98827889e+00) ==> Suspected discontinuity encountered at r=1.25999749e+00 (|T^5| = 4.25526136e+00) ==> Suspected discontinuity encountered at r=1.26999749e+00 (|T^5| = 3.63598677e+00) ==> Suspected discontinuity encountered at r=1.27999749e+00 (|T^5| = 3.10746510e+00) ==> Suspected discontinuity encountered at r=1.28999749e+00 (|T^5| = 2.66194416e+00) ==> Suspected discontinuity encountered at r=1.29999749e+00 (|T^5| = 2.28140944e+00) ==> Suspected discontinuity encountered at r=1.30999749e+00 (|T^5| = 1.95750736e+00) ==> Suspected discontinuity encountered at r=1.31999749e+00 (|T^5| = 1.68341209e+00) ==> Suspected discontinuity encountered at r=1.32999749e+00 (|T^5| = 1.44611262e+00) ==> Suspected discontinuity encountered at r=1.33999749e+00 (|T^5| = 1.24695292e+00) ==> Suspected discontinuity encountered at r=1.34999749e+00 (|T^5| = 1.07401414e+00) ----------------------------------------------------------------------------------------------------- DIMER Bh--Fe ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.72999607e+00 -2.17309287e+00 32 64 none Cutoff separation: 9.72859500e+00 -3.24058315e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -3.24058315e-12 yes 1st-Deriv 1.30946202e-03 ** NO ** 2nd-Deriv -9.41800528e-04 ** NO ** 3rd-Deriv 7.73932456e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.36500,9.72859] at 837 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhFe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhFe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhFe.dat") ==> Suspected discontinuity encountered at r=1.38499804e+00 (|T^5| = 1.91702899e+00) ==> Suspected discontinuity encountered at r=1.39499804e+00 (|T^5| = 1.67270840e+00) ==> Suspected discontinuity encountered at r=1.40499804e+00 (|T^5| = 1.46105291e+00) ==> Suspected discontinuity encountered at r=1.41499804e+00 (|T^5| = 1.27729618e+00) ==> Suspected discontinuity encountered at r=1.42499804e+00 (|T^5| = 1.11777157e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhFe.dat") ==> Suspected discontinuity encountered at r=1.38499804e+00 (|T^5| = 2.62132769e+01) ==> Suspected discontinuity encountered at r=1.39499804e+00 (|T^5| = 2.27241929e+01) ==> Suspected discontinuity encountered at r=1.40499804e+00 (|T^5| = 1.97029291e+01) ==> Suspected discontinuity encountered at r=1.41499804e+00 (|T^5| = 1.70902968e+01) ==> Suspected discontinuity encountered at r=1.42499804e+00 (|T^5| = 1.48767989e+01) ==> Suspected discontinuity encountered at r=1.43499804e+00 (|T^5| = 1.29290398e+01) ==> Suspected discontinuity encountered at r=1.44499804e+00 (|T^5| = 1.12385171e+01) ==> Suspected discontinuity encountered at r=1.45499804e+00 (|T^5| = 9.83502400e+00) ==> Suspected discontinuity encountered at r=1.46499804e+00 (|T^5| = 8.53257048e+00) ==> Suspected discontinuity encountered at r=1.47499804e+00 (|T^5| = 7.48395790e+00) ==> Suspected discontinuity encountered at r=1.48499804e+00 (|T^5| = 6.53000570e+00) ==> Suspected discontinuity encountered at r=1.49499804e+00 (|T^5| = 5.70561653e+00) ==> Suspected discontinuity encountered at r=1.50499804e+00 (|T^5| = 5.00046532e+00) ==> Suspected discontinuity encountered at r=1.51499804e+00 (|T^5| = 4.38418052e+00) ==> Suspected discontinuity encountered at r=1.52499804e+00 (|T^5| = 3.84220202e+00) ==> Suspected discontinuity encountered at r=1.53499804e+00 (|T^5| = 3.36939620e+00) ==> Suspected discontinuity encountered at r=1.54499804e+00 (|T^5| = 2.96720634e+00) ==> Suspected discontinuity encountered at r=1.55499804e+00 (|T^5| = 2.60155555e+00) ==> Suspected discontinuity encountered at r=1.56499804e+00 (|T^5| = 2.29343165e+00) ==> Suspected discontinuity encountered at r=1.57499804e+00 (|T^5| = 2.01771007e+00) ==> Suspected discontinuity encountered at r=1.58499804e+00 (|T^5| = 1.78308178e+00) ==> Suspected discontinuity encountered at r=1.59499804e+00 (|T^5| = 1.56558620e+00) ==> Suspected discontinuity encountered at r=1.60499804e+00 (|T^5| = 1.38518653e+00) ==> Suspected discontinuity encountered at r=1.61499804e+00 (|T^5| = 1.22689532e+00) ==> Suspected discontinuity encountered at r=1.62499804e+00 (|T^5| = 1.08107100e+00) ==> Suspected discontinuity encountered at r=9.69499804e+00 (|T^5| = 3.91136943e+00) ----------------------------------------------------------------------------------------------------- DIMER Bh--Fl ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.83999735e+00 -1.75565923e+00 34 68 none Cutoff separation: 1.01206000e+01 -9.44674850e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -9.44674850e-12 yes 1st-Deriv 1.01694478e-03 ** NO ** 2nd-Deriv -7.03084071e-04 ** NO ** 3rd-Deriv 5.55386396e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.42000,10.12060] at 871 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhFl.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhFl.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhFl.dat") ==> Suspected discontinuity encountered at r=1.43999868e+00 (|T^5| = 1.18988646e+00) ==> Suspected discontinuity encountered at r=1.44999868e+00 (|T^5| = 1.04367943e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhFl.dat") ==> Suspected discontinuity encountered at r=1.43999868e+00 (|T^5| = 1.56644975e+01) ==> Suspected discontinuity encountered at r=1.44999868e+00 (|T^5| = 1.36334832e+01) ==> Suspected discontinuity encountered at r=1.45999868e+00 (|T^5| = 1.19066608e+01) ==> Suspected discontinuity encountered at r=1.46999868e+00 (|T^5| = 1.03630507e+01) ==> Suspected discontinuity encountered at r=1.47999868e+00 (|T^5| = 9.06740655e+00) ==> Suspected discontinuity encountered at r=1.48999868e+00 (|T^5| = 7.93151193e+00) ==> Suspected discontinuity encountered at r=1.49999868e+00 (|T^5| = 6.93086560e+00) ==> Suspected discontinuity encountered at r=1.50999868e+00 (|T^5| = 6.07880644e+00) ==> Suspected discontinuity encountered at r=1.51999868e+00 (|T^5| = 5.32125964e+00) ==> Suspected discontinuity encountered at r=1.52999868e+00 (|T^5| = 4.67617843e+00) ==> Suspected discontinuity encountered at r=1.53999868e+00 (|T^5| = 4.10664789e+00) ==> Suspected discontinuity encountered at r=1.54999868e+00 (|T^5| = 3.59259497e+00) ==> Suspected discontinuity encountered at r=1.55999868e+00 (|T^5| = 3.19140779e+00) ==> Suspected discontinuity encountered at r=1.56999868e+00 (|T^5| = 2.77530892e+00) ==> Suspected discontinuity encountered at r=1.57999868e+00 (|T^5| = 2.47154612e+00) ==> Suspected discontinuity encountered at r=1.58999868e+00 (|T^5| = 2.16180314e+00) ==> Suspected discontinuity encountered at r=1.59999868e+00 (|T^5| = 1.91939173e+00) ==> Suspected discontinuity encountered at r=1.60999868e+00 (|T^5| = 1.68846071e+00) ==> Suspected discontinuity encountered at r=1.61999868e+00 (|T^5| = 1.49172688e+00) ==> Suspected discontinuity encountered at r=1.62999868e+00 (|T^5| = 1.32522697e+00) ==> Suspected discontinuity encountered at r=1.63999868e+00 (|T^5| = 1.16728386e+00) ==> Suspected discontinuity encountered at r=1.64999868e+00 (|T^5| = 1.03715358e+00) ==> Suspected discontinuity encountered at r=1.00899987e+01 (|T^5| = 5.23214656e+00) ----------------------------------------------------------------------------------------------------- DIMER Bh--Fm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.07999657e+00 -1.62817141e+00 34 68 none Cutoff separation: 1.09758500e+01 -1.25561714e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.25561714e-12 yes 1st-Deriv 8.69616436e-04 ** NO ** 2nd-Deriv -5.54377663e-04 ** NO ** 3rd-Deriv 4.03795795e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.54000,10.97585] at 944 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhFm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhFm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhFm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhFm.dat") ==> Suspected discontinuity encountered at r=1.55999829e+00 (|T^5| = 7.80617238e+00) ==> Suspected discontinuity encountered at r=1.56999829e+00 (|T^5| = 6.83698006e+00) ==> Suspected discontinuity encountered at r=1.57999829e+00 (|T^5| = 6.05207551e+00) ==> Suspected discontinuity encountered at r=1.58999829e+00 (|T^5| = 5.33063177e+00) ==> Suspected discontinuity encountered at r=1.59999829e+00 (|T^5| = 4.69404377e+00) ==> Suspected discontinuity encountered at r=1.60999829e+00 (|T^5| = 4.15466735e+00) ==> Suspected discontinuity encountered at r=1.61999829e+00 (|T^5| = 3.67193313e+00) ==> Suspected discontinuity encountered at r=1.62999829e+00 (|T^5| = 3.24220049e+00) ==> Suspected discontinuity encountered at r=1.63999829e+00 (|T^5| = 2.87487858e+00) ==> Suspected discontinuity encountered at r=1.64999829e+00 (|T^5| = 2.53817569e+00) ==> Suspected discontinuity encountered at r=1.65999829e+00 (|T^5| = 2.26832557e+00) ==> Suspected discontinuity encountered at r=1.66999829e+00 (|T^5| = 1.98795147e+00) ==> Suspected discontinuity encountered at r=1.67999829e+00 (|T^5| = 1.78192993e+00) ==> Suspected discontinuity encountered at r=1.68999829e+00 (|T^5| = 1.57818088e+00) ==> Suspected discontinuity encountered at r=1.69999829e+00 (|T^5| = 1.39064526e+00) ==> Suspected discontinuity encountered at r=1.70999829e+00 (|T^5| = 1.28430042e+00) ==> Suspected discontinuity encountered at r=1.71999829e+00 (|T^5| = 1.06762109e+00) ==> Suspected discontinuity encountered at r=1.72999829e+00 (|T^5| = 1.01250183e+00) ----------------------------------------------------------------------------------------------------- DIMER Bh--Fr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.00999567e+00 -1.22272333e+00 34 68 none Cutoff separation: 1.42900000e+01 -2.09281594e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.09281594e-12 yes 1st-Deriv 5.01602133e-04 ** NO ** 2nd-Deriv -2.45608444e-04 ** NO ** 3rd-Deriv 1.37405875e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [2.00500,14.29000] at 1229 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhFr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhFr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhFr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhFr.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Bh--Ga ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.62999593e+00 -2.05985688e+00 32 64 none Cutoff separation: 9.37223500e+00 -2.22780041e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -2.22780041e-12 yes 1st-Deriv 1.28842360e-03 ** NO ** 2nd-Deriv -9.61903823e-04 ** NO ** 3rd-Deriv 8.20507814e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.31500,9.37223] at 806 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhGa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhGa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhGa.dat") ==> Suspected discontinuity encountered at r=1.33499797e+00 (|T^5| = 2.32986774e+00) ==> Suspected discontinuity encountered at r=1.34499797e+00 (|T^5| = 2.02265134e+00) ==> Suspected discontinuity encountered at r=1.35499797e+00 (|T^5| = 1.75786833e+00) ==> Suspected discontinuity encountered at r=1.36499797e+00 (|T^5| = 1.52927275e+00) ==> Suspected discontinuity encountered at r=1.37499797e+00 (|T^5| = 1.33177188e+00) ==> Suspected discontinuity encountered at r=1.38499797e+00 (|T^5| = 1.16091572e+00) ==> Suspected discontinuity encountered at r=1.39499797e+00 (|T^5| = 1.01300035e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhGa.dat") ==> Suspected discontinuity encountered at r=1.33499797e+00 (|T^5| = 3.31102460e+01) ==> Suspected discontinuity encountered at r=1.34499797e+00 (|T^5| = 2.84633150e+01) ==> Suspected discontinuity encountered at r=1.35499797e+00 (|T^5| = 2.45781775e+01) ==> Suspected discontinuity encountered at r=1.36499797e+00 (|T^5| = 2.12302120e+01) ==> Suspected discontinuity encountered at r=1.37499797e+00 (|T^5| = 1.83531870e+01) ==> Suspected discontinuity encountered at r=1.38499797e+00 (|T^5| = 1.58697222e+01) ==> Suspected discontinuity encountered at r=1.39499797e+00 (|T^5| = 1.37756288e+01) ==> Suspected discontinuity encountered at r=1.40499797e+00 (|T^5| = 1.19223127e+01) ==> Suspected discontinuity encountered at r=1.41499797e+00 (|T^5| = 1.03519415e+01) ==> Suspected discontinuity encountered at r=1.42499797e+00 (|T^5| = 9.01741413e+00) ==> Suspected discontinuity encountered at r=1.43499797e+00 (|T^5| = 7.81317603e+00) ==> Suspected discontinuity encountered at r=1.44499797e+00 (|T^5| = 6.82928251e+00) ==> Suspected discontinuity encountered at r=1.45499797e+00 (|T^5| = 5.93086806e+00) ==> Suspected discontinuity encountered at r=1.46499797e+00 (|T^5| = 5.19062686e+00) ==> Suspected discontinuity encountered at r=1.47499797e+00 (|T^5| = 4.51731129e+00) ==> Suspected discontinuity encountered at r=1.48499797e+00 (|T^5| = 3.95698058e+00) ==> Suspected discontinuity encountered at r=1.49499797e+00 (|T^5| = 3.45971284e+00) ==> Suspected discontinuity encountered at r=1.50499797e+00 (|T^5| = 3.02540400e+00) ==> Suspected discontinuity encountered at r=1.51499797e+00 (|T^5| = 2.65526027e+00) ==> Suspected discontinuity encountered at r=1.52499797e+00 (|T^5| = 2.32574029e+00) ==> Suspected discontinuity encountered at r=1.53499797e+00 (|T^5| = 2.04089292e+00) ==> Suspected discontinuity encountered at r=1.54499797e+00 (|T^5| = 1.79740019e+00) ==> Suspected discontinuity encountered at r=1.55499797e+00 (|T^5| = 1.57492133e+00) ==> Suspected discontinuity encountered at r=1.56499797e+00 (|T^5| = 1.38870397e+00) ==> Suspected discontinuity encountered at r=1.57499797e+00 (|T^5| = 1.22430480e+00) ==> Suspected discontinuity encountered at r=1.58499797e+00 (|T^5| = 1.07373774e+00) ----------------------------------------------------------------------------------------------------- DIMER Bh--Gd ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.36999587e+00 -2.89327401e+00 33 66 none Cutoff separation: 1.20093000e+01 -7.68567978e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -7.68567978e-12 yes 1st-Deriv 1.41232705e-03 ** NO ** 2nd-Deriv -8.22874741e-04 ** NO ** 3rd-Deriv 5.47785178e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.68500,12.00930] at 1033 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhGd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhGd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhGd.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhGd.dat") ==> Suspected discontinuity encountered at r=1.70499793e+00 (|T^5| = 7.02526401e+00) ==> Suspected discontinuity encountered at r=1.71499793e+00 (|T^5| = 6.08268465e+00) ==> Suspected discontinuity encountered at r=1.72499793e+00 (|T^5| = 5.46380981e+00) ==> Suspected discontinuity encountered at r=1.73499793e+00 (|T^5| = 4.91063797e+00) ==> Suspected discontinuity encountered at r=1.74499793e+00 (|T^5| = 4.38375201e+00) ==> Suspected discontinuity encountered at r=1.75499793e+00 (|T^5| = 3.85370121e+00) ==> Suspected discontinuity encountered at r=1.76499793e+00 (|T^5| = 3.50123118e+00) ==> Suspected discontinuity encountered at r=1.77499793e+00 (|T^5| = 3.07866471e+00) ==> Suspected discontinuity encountered at r=1.78499793e+00 (|T^5| = 2.78997990e+00) ==> Suspected discontinuity encountered at r=1.79499793e+00 (|T^5| = 2.48044325e+00) ==> Suspected discontinuity encountered at r=1.80499793e+00 (|T^5| = 2.19978868e+00) ==> Suspected discontinuity encountered at r=1.81499793e+00 (|T^5| = 2.02538235e+00) ==> Suspected discontinuity encountered at r=1.82499793e+00 (|T^5| = 1.73668861e+00) ==> Suspected discontinuity encountered at r=1.83499793e+00 (|T^5| = 1.63830239e+00) ==> Suspected discontinuity encountered at r=1.84499793e+00 (|T^5| = 1.40619755e+00) ==> Suspected discontinuity encountered at r=1.85499793e+00 (|T^5| = 1.30448654e+00) ==> Suspected discontinuity encountered at r=1.86499793e+00 (|T^5| = 1.14607610e+00) ==> Suspected discontinuity encountered at r=1.87499793e+00 (|T^5| = 1.04268619e+00) ----------------------------------------------------------------------------------------------------- DIMER Bh--Ge ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.60999927e+00 -3.28204690e+00 32 64 none Cutoff separation: 9.30096501e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.06863607e-03 ** NO ** 2nd-Deriv -1.55625949e-03 ** NO ** 3rd-Deriv 1.33682251e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.30500,9.30097] at 800 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhGe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhGe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhGe.dat") ==> Suspected discontinuity encountered at r=1.32499963e+00 (|T^5| = 3.90556913e+00) ==> Suspected discontinuity encountered at r=1.33499963e+00 (|T^5| = 3.38704558e+00) ==> Suspected discontinuity encountered at r=1.34499963e+00 (|T^5| = 2.94060404e+00) ==> Suspected discontinuity encountered at r=1.35499963e+00 (|T^5| = 2.55552338e+00) ==> Suspected discontinuity encountered at r=1.36499963e+00 (|T^5| = 2.22326435e+00) ==> Suspected discontinuity encountered at r=1.37499963e+00 (|T^5| = 1.93609594e+00) ==> Suspected discontinuity encountered at r=1.38499963e+00 (|T^5| = 1.68773022e+00) ==> Suspected discontinuity encountered at r=1.39499963e+00 (|T^5| = 1.47267292e+00) ==> Suspected discontinuity encountered at r=1.40499963e+00 (|T^5| = 1.28624788e+00) ==> Suspected discontinuity encountered at r=1.41499963e+00 (|T^5| = 1.12452017e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhGe.dat") ==> Suspected discontinuity encountered at r=1.32499963e+00 (|T^5| = 5.58816789e+01) ==> Suspected discontinuity encountered at r=1.33499963e+00 (|T^5| = 4.80432731e+01) ==> Suspected discontinuity encountered at r=1.34499963e+00 (|T^5| = 4.14114206e+01) ==> Suspected discontinuity encountered at r=1.35499963e+00 (|T^5| = 3.57510734e+01) ==> Suspected discontinuity encountered at r=1.36499963e+00 (|T^5| = 3.08452615e+01) ==> Suspected discontinuity encountered at r=1.37499963e+00 (|T^5| = 2.66676588e+01) ==> Suspected discontinuity encountered at r=1.38499963e+00 (|T^5| = 2.31249371e+01) ==> Suspected discontinuity encountered at r=1.39499963e+00 (|T^5| = 1.99541633e+01) ==> Suspected discontinuity encountered at r=1.40499963e+00 (|T^5| = 1.73838814e+01) ==> Suspected discontinuity encountered at r=1.41499963e+00 (|T^5| = 1.50410517e+01) ==> Suspected discontinuity encountered at r=1.42499963e+00 (|T^5| = 1.30954275e+01) ==> Suspected discontinuity encountered at r=1.43499963e+00 (|T^5| = 1.13719497e+01) ==> Suspected discontinuity encountered at r=1.44499963e+00 (|T^5| = 9.92146643e+00) ==> Suspected discontinuity encountered at r=1.45499963e+00 (|T^5| = 8.62394646e+00) ==> Suspected discontinuity encountered at r=1.46499963e+00 (|T^5| = 7.54470791e+00) ==> Suspected discontinuity encountered at r=1.47499963e+00 (|T^5| = 6.57350563e+00) ==> Suspected discontinuity encountered at r=1.48499963e+00 (|T^5| = 5.74308425e+00) ==> Suspected discontinuity encountered at r=1.49499963e+00 (|T^5| = 5.03893802e+00) ==> Suspected discontinuity encountered at r=1.50499963e+00 (|T^5| = 4.38763609e+00) ==> Suspected discontinuity encountered at r=1.51499963e+00 (|T^5| = 3.87231104e+00) ==> Suspected discontinuity encountered at r=1.52499963e+00 (|T^5| = 3.37052492e+00) ==> Suspected discontinuity encountered at r=1.53499963e+00 (|T^5| = 2.97483797e+00) ==> Suspected discontinuity encountered at r=1.54499963e+00 (|T^5| = 2.60890268e+00) ==> Suspected discontinuity encountered at r=1.55499963e+00 (|T^5| = 2.28802856e+00) ==> Suspected discontinuity encountered at r=1.56499963e+00 (|T^5| = 2.02504448e+00) ==> Suspected discontinuity encountered at r=1.57499963e+00 (|T^5| = 1.77075310e+00) ==> Suspected discontinuity encountered at r=1.58499963e+00 (|T^5| = 1.56971022e+00) ==> Suspected discontinuity encountered at r=1.59499963e+00 (|T^5| = 1.38102550e+00) ==> Suspected discontinuity encountered at r=1.60499963e+00 (|T^5| = 1.21994255e+00) ==> Suspected discontinuity encountered at r=1.61499963e+00 (|T^5| = 1.07544008e+00) ----------------------------------------------------------------------------------------------------- DIMER Bh--H ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.71999742e+00 -4.22534454e+00 30 60 none Cutoff separation: 6.12936501e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 4.04122968e-03 ** NO ** 2nd-Deriv -4.61354341e-03 ** NO ** 3rd-Deriv 6.01316741e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [0.86000,6.12937] at 527 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhH.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhH.dat") ==> Suspected discontinuity encountered at r=8.79998712e-01 (|T^5| = 3.82648185e+00) ==> Suspected discontinuity encountered at r=8.89998712e-01 (|T^5| = 3.12487957e+00) ==> Suspected discontinuity encountered at r=8.99998712e-01 (|T^5| = 2.55766343e+00) ==> Suspected discontinuity encountered at r=9.09998712e-01 (|T^5| = 2.09801361e+00) ==> Suspected discontinuity encountered at r=9.19998712e-01 (|T^5| = 1.72467401e+00) ==> Suspected discontinuity encountered at r=9.29998712e-01 (|T^5| = 1.42075513e+00) ==> Suspected discontinuity encountered at r=9.39998712e-01 (|T^5| = 1.17280356e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhH.dat") ==> Suspected discontinuity encountered at r=8.79998712e-01 (|T^5| = 7.79389538e+01) ==> Suspected discontinuity encountered at r=8.89998712e-01 (|T^5| = 6.29380196e+01) ==> Suspected discontinuity encountered at r=8.99998712e-01 (|T^5| = 5.09451820e+01) ==> Suspected discontinuity encountered at r=9.09998712e-01 (|T^5| = 4.13335323e+01) ==> Suspected discontinuity encountered at r=9.19998712e-01 (|T^5| = 3.36115318e+01) ==> Suspected discontinuity encountered at r=9.29998712e-01 (|T^5| = 2.73930267e+01) ==> Suspected discontinuity encountered at r=9.39998712e-01 (|T^5| = 2.23736050e+01) ==> Suspected discontinuity encountered at r=9.49998712e-01 (|T^5| = 1.83128944e+01) ==> Suspected discontinuity encountered at r=9.59998712e-01 (|T^5| = 1.50204598e+01) ==> Suspected discontinuity encountered at r=9.69998712e-01 (|T^5| = 1.23451180e+01) ==> Suspected discontinuity encountered at r=9.79998712e-01 (|T^5| = 1.01666164e+01) ==> Suspected discontinuity encountered at r=9.89998712e-01 (|T^5| = 8.38893273e+00) ==> Suspected discontinuity encountered at r=9.99998712e-01 (|T^5| = 6.93539156e+00) ==> Suspected discontinuity encountered at r=1.00999871e+00 (|T^5| = 5.74449678e+00) ==> Suspected discontinuity encountered at r=1.01999871e+00 (|T^5| = 4.76686061e+00) ==> Suspected discontinuity encountered at r=1.02999871e+00 (|T^5| = 3.96275747e+00) ==> Suspected discontinuity encountered at r=1.03999871e+00 (|T^5| = 3.30014601e+00) ==> Suspected discontinuity encountered at r=1.04999871e+00 (|T^5| = 2.75309575e+00) ==> Suspected discontinuity encountered at r=1.05999871e+00 (|T^5| = 2.30065166e+00) ==> Suspected discontinuity encountered at r=1.06999871e+00 (|T^5| = 1.92577287e+00) ==> Suspected discontinuity encountered at r=1.07999871e+00 (|T^5| = 1.61463216e+00) ==> Suspected discontinuity encountered at r=1.08999871e+00 (|T^5| = 1.35593154e+00) ==> Suspected discontinuity encountered at r=1.09999871e+00 (|T^5| = 1.14049321e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhH.dat") ==> Suspected discontinuity encountered at r=8.79998712e-01 (|T^5| = 1.67563126e+03) ==> Suspected discontinuity encountered at r=8.89998712e-01 (|T^5| = 1.33797290e+03) ==> Suspected discontinuity encountered at r=8.99998712e-01 (|T^5| = 1.07109634e+03) ==> Suspected discontinuity encountered at r=9.09998712e-01 (|T^5| = 8.59485159e+02) ==> Suspected discontinuity encountered at r=9.19998712e-01 (|T^5| = 6.91369980e+02) ==> Suspected discontinuity encountered at r=9.29998712e-01 (|T^5| = 5.57443494e+02) ==> Suspected discontinuity encountered at r=9.39998712e-01 (|T^5| = 4.50464064e+02) ==> Suspected discontinuity encountered at r=9.49998712e-01 (|T^5| = 3.64870180e+02) ==> Suspected discontinuity encountered at r=9.59998712e-01 (|T^5| = 2.96149776e+02) ==> Suspected discontinuity encountered at r=9.69998712e-01 (|T^5| = 2.40938112e+02) ==> Suspected discontinuity encountered at r=9.79998712e-01 (|T^5| = 1.96378756e+02) ==> Suspected discontinuity encountered at r=9.89998712e-01 (|T^5| = 1.60427710e+02) ==> Suspected discontinuity encountered at r=9.99998712e-01 (|T^5| = 1.31321683e+02) ==> Suspected discontinuity encountered at r=1.00999871e+00 (|T^5| = 1.07689267e+02) ==> Suspected discontinuity encountered at r=1.01999871e+00 (|T^5| = 8.84967955e+01) ==> Suspected discontinuity encountered at r=1.02999871e+00 (|T^5| = 7.28645408e+01) ==> Suspected discontinuity encountered at r=1.03999871e+00 (|T^5| = 6.00930648e+01) ==> Suspected discontinuity encountered at r=1.04999871e+00 (|T^5| = 4.96668089e+01) ==> Suspected discontinuity encountered at r=1.05999871e+00 (|T^5| = 4.11104646e+01) ==> Suspected discontinuity encountered at r=1.06999871e+00 (|T^5| = 3.40970897e+01) ==> Suspected discontinuity encountered at r=1.07999871e+00 (|T^5| = 2.83190635e+01) ==> Suspected discontinuity encountered at r=1.08999871e+00 (|T^5| = 2.35746538e+01) ==> Suspected discontinuity encountered at r=1.09999871e+00 (|T^5| = 1.96429019e+01) ==> Suspected discontinuity encountered at r=1.10999871e+00 (|T^5| = 1.64032723e+01) ==> Suspected discontinuity encountered at r=1.11999871e+00 (|T^5| = 1.37171975e+01) ==> Suspected discontinuity encountered at r=1.12999871e+00 (|T^5| = 1.14868034e+01) ==> Suspected discontinuity encountered at r=1.13999871e+00 (|T^5| = 9.63896064e+00) ==> Suspected discontinuity encountered at r=1.14999871e+00 (|T^5| = 8.09467279e+00) ==> Suspected discontinuity encountered at r=1.15999871e+00 (|T^5| = 6.81376367e+00) ==> Suspected discontinuity encountered at r=1.16999871e+00 (|T^5| = 5.73976081e+00) ==> Suspected discontinuity encountered at r=1.17999871e+00 (|T^5| = 4.84347256e+00) ==> Suspected discontinuity encountered at r=1.18999871e+00 (|T^5| = 4.09485206e+00) ==> Suspected discontinuity encountered at r=1.19999871e+00 (|T^5| = 3.46177586e+00) ==> Suspected discontinuity encountered at r=1.20999871e+00 (|T^5| = 2.93748373e+00) ==> Suspected discontinuity encountered at r=1.21999871e+00 (|T^5| = 2.48922179e+00) ==> Suspected discontinuity encountered at r=1.22999871e+00 (|T^5| = 2.11673416e+00) ==> Suspected discontinuity encountered at r=1.23999871e+00 (|T^5| = 1.80078623e+00) ==> Suspected discontinuity encountered at r=1.24999871e+00 (|T^5| = 1.53270625e+00) ==> Suspected discontinuity encountered at r=1.25999871e+00 (|T^5| = 1.30949013e+00) ==> Suspected discontinuity encountered at r=1.26999871e+00 (|T^5| = 1.11605220e+00) ----------------------------------------------------------------------------------------------------- DIMER Bh--He ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.68999738e+00 -6.12877840e-02 31 62 none Cutoff separation: 6.02245500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 5.96579326e-05 ** NO ** 2nd-Deriv -6.93154405e-05 ** NO ** 3rd-Deriv 9.19502830e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [0.84500,6.02246] at 518 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhHe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhHe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhHe.dat") ==> Suspected discontinuity encountered at r=8.64998690e-01 (|T^5| = 1.26699297e+00) ==> Suspected discontinuity encountered at r=8.74998690e-01 (|T^5| = 1.01938380e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhHe.dat") ==> Suspected discontinuity encountered at r=8.64998690e-01 (|T^5| = 2.77102252e+01) ==> Suspected discontinuity encountered at r=8.74998690e-01 (|T^5| = 2.20413210e+01) ==> Suspected discontinuity encountered at r=8.84998690e-01 (|T^5| = 1.75771857e+01) ==> Suspected discontinuity encountered at r=8.94998690e-01 (|T^5| = 1.40537316e+01) ==> Suspected discontinuity encountered at r=9.04998690e-01 (|T^5| = 1.12633092e+01) ==> Suspected discontinuity encountered at r=9.14998690e-01 (|T^5| = 9.04961783e+00) ==> Suspected discontinuity encountered at r=9.24998690e-01 (|T^5| = 7.28750892e+00) ==> Suspected discontinuity encountered at r=9.34998690e-01 (|T^5| = 5.88305294e+00) ==> Suspected discontinuity encountered at r=9.44998690e-01 (|T^5| = 4.75900236e+00) ==> Suspected discontinuity encountered at r=9.54998690e-01 (|T^5| = 3.85924669e+00) ==> Suspected discontinuity encountered at r=9.64998690e-01 (|T^5| = 3.13541897e+00) ==> Suspected discontinuity encountered at r=9.74998690e-01 (|T^5| = 2.55389734e+00) ==> Suspected discontinuity encountered at r=9.84998690e-01 (|T^5| = 2.08341370e+00) ==> Suspected discontinuity encountered at r=9.94998690e-01 (|T^5| = 1.70412534e+00) ==> Suspected discontinuity encountered at r=1.00499869e+00 (|T^5| = 1.39581136e+00) ==> Suspected discontinuity encountered at r=1.01499869e+00 (|T^5| = 1.14611355e+00) ----------------------------------------------------------------------------------------------------- DIMER Bh--Hf ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.16000006e+00 -3.66058613e+00 33 66 none Cutoff separation: 1.12609500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.90564193e-03 ** NO ** 2nd-Deriv -1.18409846e-03 ** NO ** 3rd-Deriv 8.40540118e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.58000,11.26095] at 969 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhHf.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhHf.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhHf.dat") ==> Suspected discontinuity encountered at r=1.60000003e+00 (|T^5| = 1.21399717e+00) ==> Suspected discontinuity encountered at r=1.61000003e+00 (|T^5| = 1.07868315e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhHf.dat") ==> Suspected discontinuity encountered at r=1.60000003e+00 (|T^5| = 1.43651850e+01) ==> Suspected discontinuity encountered at r=1.61000003e+00 (|T^5| = 1.27062712e+01) ==> Suspected discontinuity encountered at r=1.62000003e+00 (|T^5| = 1.12146912e+01) ==> Suspected discontinuity encountered at r=1.63000003e+00 (|T^5| = 9.93344758e+00) ==> Suspected discontinuity encountered at r=1.64000003e+00 (|T^5| = 8.77489285e+00) ==> Suspected discontinuity encountered at r=1.65000003e+00 (|T^5| = 7.78956529e+00) ==> Suspected discontinuity encountered at r=1.66000003e+00 (|T^5| = 6.90325575e+00) ==> Suspected discontinuity encountered at r=1.67000003e+00 (|T^5| = 6.12317141e+00) ==> Suspected discontinuity encountered at r=1.68000003e+00 (|T^5| = 5.41381292e+00) ==> Suspected discontinuity encountered at r=1.69000003e+00 (|T^5| = 4.83549606e+00) ==> Suspected discontinuity encountered at r=1.70000003e+00 (|T^5| = 4.28346383e+00) ==> Suspected discontinuity encountered at r=1.71000003e+00 (|T^5| = 3.88259625e+00) ==> Suspected discontinuity encountered at r=1.72000003e+00 (|T^5| = 3.29248363e+00) ==> Suspected discontinuity encountered at r=1.73000003e+00 (|T^5| = 3.09152639e+00) ==> Suspected discontinuity encountered at r=1.74000003e+00 (|T^5| = 2.66472405e+00) ==> Suspected discontinuity encountered at r=1.75000003e+00 (|T^5| = 2.43006697e+00) ==> Suspected discontinuity encountered at r=1.76000003e+00 (|T^5| = 2.13605102e+00) ==> Suspected discontinuity encountered at r=1.77000003e+00 (|T^5| = 1.92228066e+00) ==> Suspected discontinuity encountered at r=1.78000003e+00 (|T^5| = 1.70855244e+00) ==> Suspected discontinuity encountered at r=1.79000003e+00 (|T^5| = 1.53445310e+00) ==> Suspected discontinuity encountered at r=1.80000003e+00 (|T^5| = 1.37979726e+00) ==> Suspected discontinuity encountered at r=1.81000003e+00 (|T^5| = 1.21503001e+00) ==> Suspected discontinuity encountered at r=1.82000003e+00 (|T^5| = 1.10229137e+00) ==> Suspected discontinuity encountered at r=1.12300000e+01 (|T^5| = 1.37786858e+01) ----------------------------------------------------------------------------------------------------- DIMER Bh--Hg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.72999607e+00 -4.25520314e-01 32 64 none Cutoff separation: 9.72859500e+00 -6.34549054e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -6.34549054e-13 yes 1st-Deriv 2.56409976e-04 ** NO ** 2nd-Deriv -1.84416995e-04 ** NO ** 3rd-Deriv 1.51546207e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.36500,9.72859] at 837 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhHg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhHg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhHg.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhHg.dat") ==> Suspected discontinuity encountered at r=1.38499804e+00 (|T^5| = 5.13374991e+00) ==> Suspected discontinuity encountered at r=1.39499804e+00 (|T^5| = 4.44966286e+00) ==> Suspected discontinuity encountered at r=1.40499804e+00 (|T^5| = 3.85755085e+00) ==> Suspected discontinuity encountered at r=1.41499804e+00 (|T^5| = 3.34660077e+00) ==> Suspected discontinuity encountered at r=1.42499804e+00 (|T^5| = 2.91370978e+00) ==> Suspected discontinuity encountered at r=1.43499804e+00 (|T^5| = 2.53080658e+00) ==> Suspected discontinuity encountered at r=1.44499804e+00 (|T^5| = 2.20134443e+00) ==> Suspected discontinuity encountered at r=1.45499804e+00 (|T^5| = 1.92548639e+00) ==> Suspected discontinuity encountered at r=1.46499804e+00 (|T^5| = 1.67081858e+00) ==> Suspected discontinuity encountered at r=1.47499804e+00 (|T^5| = 1.46548630e+00) ==> Suspected discontinuity encountered at r=1.48499804e+00 (|T^5| = 1.27868896e+00) ==> Suspected discontinuity encountered at r=1.49499804e+00 (|T^5| = 1.11706882e+00) ----------------------------------------------------------------------------------------------------- DIMER Bh--Ho ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.32999693e+00 -1.65869782e+00 33 66 none Cutoff separation: 1.18667500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 8.19409657e-04 ** NO ** 2nd-Deriv -4.83154176e-04 ** NO ** 3rd-Deriv 3.25488075e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.66500,11.86675] at 1021 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhHo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhHo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhHo.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhHo.dat") ==> Suspected discontinuity encountered at r=1.68499847e+00 (|T^5| = 4.35992446e+00) ==> Suspected discontinuity encountered at r=1.69499847e+00 (|T^5| = 3.83254771e+00) ==> Suspected discontinuity encountered at r=1.70499847e+00 (|T^5| = 3.51546370e+00) ==> Suspected discontinuity encountered at r=1.71499847e+00 (|T^5| = 3.00618757e+00) ==> Suspected discontinuity encountered at r=1.72499847e+00 (|T^5| = 2.71578549e+00) ==> Suspected discontinuity encountered at r=1.73499847e+00 (|T^5| = 2.45432853e+00) ==> Suspected discontinuity encountered at r=1.74499847e+00 (|T^5| = 2.14654542e+00) ==> Suspected discontinuity encountered at r=1.75499847e+00 (|T^5| = 1.94953065e+00) ==> Suspected discontinuity encountered at r=1.76499847e+00 (|T^5| = 1.71360974e+00) ==> Suspected discontinuity encountered at r=1.77499847e+00 (|T^5| = 1.54432438e+00) ==> Suspected discontinuity encountered at r=1.78499847e+00 (|T^5| = 1.37410248e+00) ==> Suspected discontinuity encountered at r=1.79499847e+00 (|T^5| = 1.24065636e+00) ==> Suspected discontinuity encountered at r=1.80499847e+00 (|T^5| = 1.09445006e+00) ==> Suspected discontinuity encountered at r=1.18349985e+01 (|T^5| = 1.03355696e+01) ----------------------------------------------------------------------------------------------------- DIMER Bh--Hs ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.74999834e+00 -3.91093318e+00 32 64 none Cutoff separation: 9.79986499e+00 -1.94652554e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.94652554e-11 yes 1st-Deriv 2.33952505e-03 ** NO ** 2nd-Deriv -1.67041259e-03 ** NO ** 3rd-Deriv 1.36269260e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.37500,9.79986] at 843 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhHs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhHs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhHs.dat") ==> Suspected discontinuity encountered at r=1.39499917e+00 (|T^5| = 3.28611895e+00) ==> Suspected discontinuity encountered at r=1.40499917e+00 (|T^5| = 2.87023856e+00) ==> Suspected discontinuity encountered at r=1.41499917e+00 (|T^5| = 2.50930195e+00) ==> Suspected discontinuity encountered at r=1.42499917e+00 (|T^5| = 2.19590644e+00) ==> Suspected discontinuity encountered at r=1.43499917e+00 (|T^5| = 1.92336241e+00) ==> Suspected discontinuity encountered at r=1.44499917e+00 (|T^5| = 1.68625502e+00) ==> Suspected discontinuity encountered at r=1.45499917e+00 (|T^5| = 1.47966269e+00) ==> Suspected discontinuity encountered at r=1.46499917e+00 (|T^5| = 1.29955303e+00) ==> Suspected discontinuity encountered at r=1.47499917e+00 (|T^5| = 1.14240174e+00) ==> Suspected discontinuity encountered at r=1.48499917e+00 (|T^5| = 1.00507017e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhHs.dat") ==> Suspected discontinuity encountered at r=1.39499917e+00 (|T^5| = 4.45753157e+01) ==> Suspected discontinuity encountered at r=1.40499917e+00 (|T^5| = 3.88238700e+01) ==> Suspected discontinuity encountered at r=1.41499917e+00 (|T^5| = 3.34814954e+01) ==> Suspected discontinuity encountered at r=1.42499917e+00 (|T^5| = 2.92846858e+01) ==> Suspected discontinuity encountered at r=1.43499917e+00 (|T^5| = 2.53401328e+01) ==> Suspected discontinuity encountered at r=1.44499917e+00 (|T^5| = 2.21222439e+01) ==> Suspected discontinuity encountered at r=1.45499917e+00 (|T^5| = 1.93021849e+01) ==> Suspected discontinuity encountered at r=1.46499917e+00 (|T^5| = 1.67847588e+01) ==> Suspected discontinuity encountered at r=1.47499917e+00 (|T^5| = 1.46709543e+01) ==> Suspected discontinuity encountered at r=1.48499917e+00 (|T^5| = 1.28452295e+01) ==> Suspected discontinuity encountered at r=1.49499917e+00 (|T^5| = 1.12077292e+01) ==> Suspected discontinuity encountered at r=1.50499917e+00 (|T^5| = 9.82581146e+00) ==> Suspected discontinuity encountered at r=1.51499917e+00 (|T^5| = 8.61134543e+00) ==> Suspected discontinuity encountered at r=1.52499917e+00 (|T^5| = 7.53788467e+00) ==> Suspected discontinuity encountered at r=1.53499917e+00 (|T^5| = 6.63972812e+00) ==> Suspected discontinuity encountered at r=1.54499917e+00 (|T^5| = 5.80314038e+00) ==> Suspected discontinuity encountered at r=1.55499917e+00 (|T^5| = 5.13532041e+00) ==> Suspected discontinuity encountered at r=1.56499917e+00 (|T^5| = 4.49657904e+00) ==> Suspected discontinuity encountered at r=1.57499917e+00 (|T^5| = 3.95856264e+00) ==> Suspected discontinuity encountered at r=1.58499917e+00 (|T^5| = 3.50794856e+00) ==> Suspected discontinuity encountered at r=1.59499917e+00 (|T^5| = 3.07232365e+00) ==> Suspected discontinuity encountered at r=1.60499917e+00 (|T^5| = 2.73128973e+00) ==> Suspected discontinuity encountered at r=1.61499917e+00 (|T^5| = 2.39651817e+00) ==> Suspected discontinuity encountered at r=1.62499917e+00 (|T^5| = 2.13262163e+00) ==> Suspected discontinuity encountered at r=1.63499917e+00 (|T^5| = 1.87645154e+00) ==> Suspected discontinuity encountered at r=1.64499917e+00 (|T^5| = 1.66215884e+00) ==> Suspected discontinuity encountered at r=1.65499917e+00 (|T^5| = 1.48688585e+00) ==> Suspected discontinuity encountered at r=1.66499917e+00 (|T^5| = 1.29887999e+00) ==> Suspected discontinuity encountered at r=1.67499917e+00 (|T^5| = 1.16304073e+00) ==> Suspected discontinuity encountered at r=1.68499917e+00 (|T^5| = 1.03373849e+00) ----------------------------------------------------------------------------------------------------- DIMER Bh--I ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.79999841e+00 -2.47741257e+00 34 68 none Cutoff separation: 9.97804500e+00 -3.59771934e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -3.59771934e-12 yes 1st-Deriv 1.45552679e-03 ** NO ** 2nd-Deriv -1.02068302e-03 ** NO ** 3rd-Deriv 8.17785997e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.40000,9.97804] at 858 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhI.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhI.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhI.dat") ==> Suspected discontinuity encountered at r=1.41999921e+00 (|T^5| = 1.84583466e+00) ==> Suspected discontinuity encountered at r=1.42999921e+00 (|T^5| = 1.61606476e+00) ==> Suspected discontinuity encountered at r=1.43999921e+00 (|T^5| = 1.41613479e+00) ==> Suspected discontinuity encountered at r=1.44999921e+00 (|T^5| = 1.24213208e+00) ==> Suspected discontinuity encountered at r=1.45999921e+00 (|T^5| = 1.09045474e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhI.dat") ==> Suspected discontinuity encountered at r=1.41999921e+00 (|T^5| = 2.46637525e+01) ==> Suspected discontinuity encountered at r=1.42999921e+00 (|T^5| = 2.13592847e+01) ==> Suspected discontinuity encountered at r=1.43999921e+00 (|T^5| = 1.86835501e+01) ==> Suspected discontinuity encountered at r=1.44999921e+00 (|T^5| = 1.61858166e+01) ==> Suspected discontinuity encountered at r=1.45999921e+00 (|T^5| = 1.41950294e+01) ==> Suspected discontinuity encountered at r=1.46999921e+00 (|T^5| = 1.23284901e+01) ==> Suspected discontinuity encountered at r=1.47999921e+00 (|T^5| = 1.07845654e+01) ==> Suspected discontinuity encountered at r=1.48999921e+00 (|T^5| = 9.45461764e+00) ==> Suspected discontinuity encountered at r=1.49999921e+00 (|T^5| = 8.23187352e+00) ==> Suspected discontinuity encountered at r=1.50999921e+00 (|T^5| = 7.24767006e+00) ==> Suspected discontinuity encountered at r=1.51999921e+00 (|T^5| = 6.32896282e+00) ==> Suspected discontinuity encountered at r=1.52999921e+00 (|T^5| = 5.56047107e+00) ==> Suspected discontinuity encountered at r=1.53999921e+00 (|T^5| = 4.89209830e+00) ==> Suspected discontinuity encountered at r=1.54999921e+00 (|T^5| = 4.28030296e+00) ==> Suspected discontinuity encountered at r=1.55999921e+00 (|T^5| = 3.78775368e+00) ==> Suspected discontinuity encountered at r=1.56999921e+00 (|T^5| = 3.31102622e+00) ==> Suspected discontinuity encountered at r=1.57999921e+00 (|T^5| = 2.93575118e+00) ==> Suspected discontinuity encountered at r=1.58999921e+00 (|T^5| = 2.58214630e+00) ==> Suspected discontinuity encountered at r=1.59999921e+00 (|T^5| = 2.27125494e+00) ==> Suspected discontinuity encountered at r=1.60999921e+00 (|T^5| = 2.01903540e+00) ==> Suspected discontinuity encountered at r=1.61999921e+00 (|T^5| = 1.77402421e+00) ==> Suspected discontinuity encountered at r=1.62999921e+00 (|T^5| = 1.57333753e+00) ==> Suspected discontinuity encountered at r=1.63999921e+00 (|T^5| = 1.39247063e+00) ==> Suspected discontinuity encountered at r=1.64999921e+00 (|T^5| = 1.23206191e+00) ==> Suspected discontinuity encountered at r=1.65999921e+00 (|T^5| = 1.09409183e+00) ----------------------------------------------------------------------------------------------------- DIMER Bh--In ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.82999622e+00 -1.79853918e+00 34 68 none Cutoff separation: 1.00849500e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.04547103e-03 ** NO ** 2nd-Deriv -7.25383470e-04 ** NO ** 3rd-Deriv 5.74851082e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.41500,10.08495] at 867 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhIn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhIn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhIn.dat") ==> Suspected discontinuity encountered at r=1.43499811e+00 (|T^5| = 1.24799984e+00) ==> Suspected discontinuity encountered at r=1.44499811e+00 (|T^5| = 1.09417791e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhIn.dat") ==> Suspected discontinuity encountered at r=1.43499811e+00 (|T^5| = 1.64406914e+01) ==> Suspected discontinuity encountered at r=1.44499811e+00 (|T^5| = 1.43538699e+01) ==> Suspected discontinuity encountered at r=1.45499811e+00 (|T^5| = 1.25066069e+01) ==> Suspected discontinuity encountered at r=1.46499811e+00 (|T^5| = 1.09088595e+01) ==> Suspected discontinuity encountered at r=1.47499811e+00 (|T^5| = 9.51094990e+00) ==> Suspected discontinuity encountered at r=1.48499811e+00 (|T^5| = 8.34265990e+00) ==> Suspected discontinuity encountered at r=1.49499811e+00 (|T^5| = 7.26926852e+00) ==> Suspected discontinuity encountered at r=1.50499811e+00 (|T^5| = 6.36553079e+00) ==> Suspected discontinuity encountered at r=1.51499811e+00 (|T^5| = 5.59681468e+00) ==> Suspected discontinuity encountered at r=1.52499811e+00 (|T^5| = 4.89490855e+00) ==> Suspected discontinuity encountered at r=1.53499811e+00 (|T^5| = 4.29687536e+00) ==> Suspected discontinuity encountered at r=1.54499811e+00 (|T^5| = 3.77927435e+00) ==> Suspected discontinuity encountered at r=1.55499811e+00 (|T^5| = 3.31886139e+00) ==> Suspected discontinuity encountered at r=1.56499811e+00 (|T^5| = 2.92415397e+00) ==> Suspected discontinuity encountered at r=1.57499811e+00 (|T^5| = 2.57032127e+00) ==> Suspected discontinuity encountered at r=1.58499811e+00 (|T^5| = 2.27128617e+00) ==> Suspected discontinuity encountered at r=1.59499811e+00 (|T^5| = 2.00069706e+00) ==> Suspected discontinuity encountered at r=1.60499811e+00 (|T^5| = 1.76371071e+00) ==> Suspected discontinuity encountered at r=1.61499811e+00 (|T^5| = 1.56165358e+00) ==> Suspected discontinuity encountered at r=1.62499811e+00 (|T^5| = 1.38139615e+00) ==> Suspected discontinuity encountered at r=1.63499811e+00 (|T^5| = 1.21709066e+00) ==> Suspected discontinuity encountered at r=1.64499811e+00 (|T^5| = 1.08247323e+00) ----------------------------------------------------------------------------------------------------- DIMER Bh--Ir ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.81999508e+00 -3.84232989e+00 34 68 none Cutoff separation: 1.00493000e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.24144050e-03 ** NO ** 2nd-Deriv -1.56077287e-03 ** NO ** 3rd-Deriv 1.24102155e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.41000,10.04930] at 864 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhIr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhIr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhIr.dat") ==> Suspected discontinuity encountered at r=1.42999754e+00 (|T^5| = 2.73001084e+00) ==> Suspected discontinuity encountered at r=1.43999754e+00 (|T^5| = 2.39227787e+00) ==> Suspected discontinuity encountered at r=1.44999754e+00 (|T^5| = 2.09838618e+00) ==> Suspected discontinuity encountered at r=1.45999754e+00 (|T^5| = 1.84208905e+00) ==> Suspected discontinuity encountered at r=1.46999754e+00 (|T^5| = 1.61861347e+00) ==> Suspected discontinuity encountered at r=1.47999754e+00 (|T^5| = 1.42347896e+00) ==> Suspected discontinuity encountered at r=1.48999754e+00 (|T^5| = 1.25294052e+00) ==> Suspected discontinuity encountered at r=1.49999754e+00 (|T^5| = 1.10376065e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhIr.dat") ==> Suspected discontinuity encountered at r=1.42999754e+00 (|T^5| = 3.62302965e+01) ==> Suspected discontinuity encountered at r=1.43999754e+00 (|T^5| = 3.14269906e+01) ==> Suspected discontinuity encountered at r=1.44999754e+00 (|T^5| = 2.74295309e+01) ==> Suspected discontinuity encountered at r=1.45999754e+00 (|T^5| = 2.39323792e+01) ==> Suspected discontinuity encountered at r=1.46999754e+00 (|T^5| = 2.08401722e+01) ==> Suspected discontinuity encountered at r=1.47999754e+00 (|T^5| = 1.82400576e+01) ==> Suspected discontinuity encountered at r=1.48999754e+00 (|T^5| = 1.59181187e+01) ==> Suspected discontinuity encountered at r=1.49999754e+00 (|T^5| = 1.39765468e+01) ==> Suspected discontinuity encountered at r=1.50999754e+00 (|T^5| = 1.21774489e+01) ==> Suspected discontinuity encountered at r=1.51999754e+00 (|T^5| = 1.07379522e+01) ==> Suspected discontinuity encountered at r=1.52999754e+00 (|T^5| = 9.37482036e+00) ==> Suspected discontinuity encountered at r=1.53999754e+00 (|T^5| = 8.25353674e+00) ==> Suspected discontinuity encountered at r=1.54999754e+00 (|T^5| = 7.25964890e+00) ==> Suspected discontinuity encountered at r=1.55999754e+00 (|T^5| = 6.36825777e+00) ==> Suspected discontinuity encountered at r=1.56999754e+00 (|T^5| = 5.62080937e+00) ==> Suspected discontinuity encountered at r=1.57999754e+00 (|T^5| = 4.93252430e+00) ==> Suspected discontinuity encountered at r=1.58999754e+00 (|T^5| = 4.37822464e+00) ==> Suspected discontinuity encountered at r=1.59999754e+00 (|T^5| = 3.84384885e+00) ==> Suspected discontinuity encountered at r=1.60999754e+00 (|T^5| = 3.39041295e+00) ==> Suspected discontinuity encountered at r=1.61999754e+00 (|T^5| = 3.01245603e+00) ==> Suspected discontinuity encountered at r=1.62999754e+00 (|T^5| = 2.65087489e+00) ==> Suspected discontinuity encountered at r=1.63999754e+00 (|T^5| = 2.35570128e+00) ==> Suspected discontinuity encountered at r=1.64999754e+00 (|T^5| = 2.08033590e+00) ==> Suspected discontinuity encountered at r=1.65999754e+00 (|T^5| = 1.84623960e+00) ==> Suspected discontinuity encountered at r=1.66999754e+00 (|T^5| = 1.63919110e+00) ==> Suspected discontinuity encountered at r=1.67999754e+00 (|T^5| = 1.45186640e+00) ==> Suspected discontinuity encountered at r=1.68999754e+00 (|T^5| = 1.29004164e+00) ==> Suspected discontinuity encountered at r=1.69999754e+00 (|T^5| = 1.14433610e+00) ==> Suspected discontinuity encountered at r=1.70999754e+00 (|T^5| = 1.04737140e+00) ----------------------------------------------------------------------------------------------------- DIMER Bh--K ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.43999822e+00 -1.48325518e+00 33 66 none Cutoff separation: 1.22587500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 7.09308378e-04 ** NO ** 2nd-Deriv -4.04868591e-04 ** NO ** 3rd-Deriv 2.63949120e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.72000,12.25875] at 1054 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhK.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhK.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhK.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhK.dat") ==> Suspected discontinuity encountered at r=1.73999911e+00 (|T^5| = 2.98389051e+00) ==> Suspected discontinuity encountered at r=1.74999911e+00 (|T^5| = 2.74451386e+00) ==> Suspected discontinuity encountered at r=1.75999911e+00 (|T^5| = 2.37799181e+00) ==> Suspected discontinuity encountered at r=1.76999911e+00 (|T^5| = 2.17256997e+00) ==> Suspected discontinuity encountered at r=1.77999911e+00 (|T^5| = 1.91312859e+00) ==> Suspected discontinuity encountered at r=1.78999911e+00 (|T^5| = 1.73248990e+00) ==> Suspected discontinuity encountered at r=1.79999911e+00 (|T^5| = 1.52524332e+00) ==> Suspected discontinuity encountered at r=1.80999911e+00 (|T^5| = 1.39236904e+00) ==> Suspected discontinuity encountered at r=1.81999911e+00 (|T^5| = 1.22477272e+00) ==> Suspected discontinuity encountered at r=1.82999911e+00 (|T^5| = 1.11524607e+00) ----------------------------------------------------------------------------------------------------- DIMER Bh--Kr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.57000033e+00 -2.62841915e-01 32 64 none Cutoff separation: 9.15842000e+00 -7.49047634e-14 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -7.49047634e-14 yes 1st-Deriv 1.68245386e-04 ** NO ** 2nd-Deriv -1.28540135e-04 ** NO ** 3rd-Deriv 1.12205060e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.28500,9.15842] at 788 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhKr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhKr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhKr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhKr.dat") ==> Suspected discontinuity encountered at r=1.30500016e+00 (|T^5| = 5.03021178e+00) ==> Suspected discontinuity encountered at r=1.31500016e+00 (|T^5| = 4.32027099e+00) ==> Suspected discontinuity encountered at r=1.32500016e+00 (|T^5| = 3.71404817e+00) ==> Suspected discontinuity encountered at r=1.33500016e+00 (|T^5| = 3.19987439e+00) ==> Suspected discontinuity encountered at r=1.34500016e+00 (|T^5| = 2.75425227e+00) ==> Suspected discontinuity encountered at r=1.35500016e+00 (|T^5| = 2.37744980e+00) ==> Suspected discontinuity encountered at r=1.36500016e+00 (|T^5| = 2.05293768e+00) ==> Suspected discontinuity encountered at r=1.37500016e+00 (|T^5| = 1.77569736e+00) ==> Suspected discontinuity encountered at r=1.38500016e+00 (|T^5| = 1.53460260e+00) ==> Suspected discontinuity encountered at r=1.39500016e+00 (|T^5| = 1.33269611e+00) ==> Suspected discontinuity encountered at r=1.40500016e+00 (|T^5| = 1.15264713e+00) ==> Suspected discontinuity encountered at r=1.41500016e+00 (|T^5| = 1.00239522e+00) ----------------------------------------------------------------------------------------------------- DIMER Bh--La ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.47999715e+00 -3.15690525e+00 33 66 none Cutoff separation: 1.24013000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.49230529e-03 ** NO ** 2nd-Deriv -8.41996493e-04 ** NO ** 3rd-Deriv 5.42671181e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.74000,12.40130] at 1067 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhLa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhLa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhLa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhLa.dat") ==> Suspected discontinuity encountered at r=1.75999858e+00 (|T^5| = 5.86625390e+00) ==> Suspected discontinuity encountered at r=1.76999858e+00 (|T^5| = 5.29863103e+00) ==> Suspected discontinuity encountered at r=1.77999858e+00 (|T^5| = 4.67338833e+00) ==> Suspected discontinuity encountered at r=1.78999858e+00 (|T^5| = 4.25661582e+00) ==> Suspected discontinuity encountered at r=1.79999858e+00 (|T^5| = 3.68825752e+00) ==> Suspected discontinuity encountered at r=1.80999858e+00 (|T^5| = 3.45212561e+00) ==> Suspected discontinuity encountered at r=1.81999858e+00 (|T^5| = 2.97047162e+00) ==> Suspected discontinuity encountered at r=1.82999858e+00 (|T^5| = 2.70679073e+00) ==> Suspected discontinuity encountered at r=1.83999858e+00 (|T^5| = 2.46670031e+00) ==> Suspected discontinuity encountered at r=1.84999858e+00 (|T^5| = 2.13507561e+00) ==> Suspected discontinuity encountered at r=1.85999858e+00 (|T^5| = 1.98337357e+00) ==> Suspected discontinuity encountered at r=1.86999858e+00 (|T^5| = 1.75180651e+00) ==> Suspected discontinuity encountered at r=1.87999858e+00 (|T^5| = 1.57767282e+00) ==> Suspected discontinuity encountered at r=1.88999858e+00 (|T^5| = 1.42657366e+00) ==> Suspected discontinuity encountered at r=1.89999858e+00 (|T^5| = 1.27634362e+00) ==> Suspected discontinuity encountered at r=1.90999858e+00 (|T^5| = 1.15573761e+00) ==> Suspected discontinuity encountered at r=1.91999858e+00 (|T^5| = 1.03830016e+00) ==> Suspected discontinuity encountered at r=1.23699986e+01 (|T^5| = 1.33277870e+01) ----------------------------------------------------------------------------------------------------- DIMER Bh--Li ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.68999714e+00 -2.04576596e+00 32 64 none Cutoff separation: 9.58605000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.25107222e-03 ** NO ** 2nd-Deriv -9.13186059e-04 ** NO ** 3rd-Deriv 7.61554935e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.34500,9.58605] at 825 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhLi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhLi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhLi.dat") ==> Suspected discontinuity encountered at r=1.36499857e+00 (|T^5| = 1.99117161e+00) ==> Suspected discontinuity encountered at r=1.37499857e+00 (|T^5| = 1.73407716e+00) ==> Suspected discontinuity encountered at r=1.38499857e+00 (|T^5| = 1.51158383e+00) ==> Suspected discontinuity encountered at r=1.39499857e+00 (|T^5| = 1.31901334e+00) ==> Suspected discontinuity encountered at r=1.40499857e+00 (|T^5| = 1.15205421e+00) ==> Suspected discontinuity encountered at r=1.41499857e+00 (|T^5| = 1.00717231e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhLi.dat") ==> Suspected discontinuity encountered at r=1.36499857e+00 (|T^5| = 2.76491885e+01) ==> Suspected discontinuity encountered at r=1.37499857e+00 (|T^5| = 2.38792921e+01) ==> Suspected discontinuity encountered at r=1.38499857e+00 (|T^5| = 2.06849676e+01) ==> Suspected discontinuity encountered at r=1.39499857e+00 (|T^5| = 1.79109598e+01) ==> Suspected discontinuity encountered at r=1.40499857e+00 (|T^5| = 1.55363107e+01) ==> Suspected discontinuity encountered at r=1.41499857e+00 (|T^5| = 1.34942289e+01) ==> Suspected discontinuity encountered at r=1.42499857e+00 (|T^5| = 1.17028725e+01) ==> Suspected discontinuity encountered at r=1.43499857e+00 (|T^5| = 1.02141513e+01) ==> Suspected discontinuity encountered at r=1.44499857e+00 (|T^5| = 8.85857128e+00) ==> Suspected discontinuity encountered at r=1.45499857e+00 (|T^5| = 7.74922719e+00) ==> Suspected discontinuity encountered at r=1.46499857e+00 (|T^5| = 6.73368306e+00) ==> Suspected discontinuity encountered at r=1.47499857e+00 (|T^5| = 5.90430945e+00) ==> Suspected discontinuity encountered at r=1.48499857e+00 (|T^5| = 5.13999144e+00) ==> Suspected discontinuity encountered at r=1.49499857e+00 (|T^5| = 4.50413665e+00) ==> Suspected discontinuity encountered at r=1.50499857e+00 (|T^5| = 3.94443390e+00) ==> Suspected discontinuity encountered at r=1.51499857e+00 (|T^5| = 3.45744267e+00) ==> Suspected discontinuity encountered at r=1.52499857e+00 (|T^5| = 3.02182122e+00) ==> Suspected discontinuity encountered at r=1.53499857e+00 (|T^5| = 2.66645271e+00) ==> Suspected discontinuity encountered at r=1.54499857e+00 (|T^5| = 2.33511821e+00) ==> Suspected discontinuity encountered at r=1.55499857e+00 (|T^5| = 2.05053220e+00) ==> Suspected discontinuity encountered at r=1.56499857e+00 (|T^5| = 1.81020419e+00) ==> Suspected discontinuity encountered at r=1.57499857e+00 (|T^5| = 1.59211648e+00) ==> Suspected discontinuity encountered at r=1.58499857e+00 (|T^5| = 1.40285815e+00) ==> Suspected discontinuity encountered at r=1.59499857e+00 (|T^5| = 1.23456627e+00) ==> Suspected discontinuity encountered at r=1.60499857e+00 (|T^5| = 1.09620125e+00) ==> Suspected discontinuity encountered at r=9.55499857e+00 (|T^5| = 1.20043331e+01) ----------------------------------------------------------------------------------------------------- DIMER Bh--Lr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.01999537e+00 -2.26773604e+00 34 68 none Cutoff separation: 1.07620500e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.23525950e-03 ** NO ** 2nd-Deriv -8.03213850e-04 ** NO ** 3rd-Deriv 5.96274512e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.51000,10.76205] at 926 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhLr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhLr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhLr.dat") ==> Suspected discontinuity encountered at r=1.52999768e+00 (|T^5| = 1.01897513e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhLr.dat") ==> Suspected discontinuity encountered at r=1.52999768e+00 (|T^5| = 1.26255025e+01) ==> Suspected discontinuity encountered at r=1.53999768e+00 (|T^5| = 1.11033543e+01) ==> Suspected discontinuity encountered at r=1.54999768e+00 (|T^5| = 9.70945546e+00) ==> Suspected discontinuity encountered at r=1.55999768e+00 (|T^5| = 8.59076699e+00) ==> Suspected discontinuity encountered at r=1.56999768e+00 (|T^5| = 7.53601811e+00) ==> Suspected discontinuity encountered at r=1.57999768e+00 (|T^5| = 6.63668657e+00) ==> Suspected discontinuity encountered at r=1.58999768e+00 (|T^5| = 5.87634802e+00) ==> Suspected discontinuity encountered at r=1.59999768e+00 (|T^5| = 5.16091336e+00) ==> Suspected discontinuity encountered at r=1.60999768e+00 (|T^5| = 4.56288479e+00) ==> Suspected discontinuity encountered at r=1.61999768e+00 (|T^5| = 4.04067058e+00) ==> Suspected discontinuity encountered at r=1.62999768e+00 (|T^5| = 3.57111331e+00) ==> Suspected discontinuity encountered at r=1.63999768e+00 (|T^5| = 3.15773565e+00) ==> Suspected discontinuity encountered at r=1.64999768e+00 (|T^5| = 2.79447993e+00) ==> Suspected discontinuity encountered at r=1.65999768e+00 (|T^5| = 2.49005677e+00) ==> Suspected discontinuity encountered at r=1.66999768e+00 (|T^5| = 2.18677622e+00) ==> Suspected discontinuity encountered at r=1.67999768e+00 (|T^5| = 1.96773038e+00) ==> Suspected discontinuity encountered at r=1.68999768e+00 (|T^5| = 1.72379149e+00) ==> Suspected discontinuity encountered at r=1.69999768e+00 (|T^5| = 1.54081764e+00) ==> Suspected discontinuity encountered at r=1.70999768e+00 (|T^5| = 1.40286189e+00) ==> Suspected discontinuity encountered at r=1.71999768e+00 (|T^5| = 1.18365490e+00) ==> Suspected discontinuity encountered at r=1.72999768e+00 (|T^5| = 1.09955308e+00) ==> Suspected discontinuity encountered at r=1.07299977e+01 (|T^5| = 2.03332316e+01) ----------------------------------------------------------------------------------------------------- DIMER Bh--Lu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.27999686e+00 -2.39040362e+00 33 66 none Cutoff separation: 1.16885500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.19889365e-03 ** NO ** 2nd-Deriv -7.17692342e-04 ** NO ** 3rd-Deriv 4.90793535e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.64000,11.68855] at 1005 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhLu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhLu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhLu.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhLu.dat") ==> Suspected discontinuity encountered at r=1.65999843e+00 (|T^5| = 7.07058023e+00) ==> Suspected discontinuity encountered at r=1.66999843e+00 (|T^5| = 6.22887390e+00) ==> Suspected discontinuity encountered at r=1.67999843e+00 (|T^5| = 5.56921638e+00) ==> Suspected discontinuity encountered at r=1.68999843e+00 (|T^5| = 4.91175989e+00) ==> Suspected discontinuity encountered at r=1.69999843e+00 (|T^5| = 4.37070084e+00) ==> Suspected discontinuity encountered at r=1.70999843e+00 (|T^5| = 3.99059802e+00) ==> Suspected discontinuity encountered at r=1.71999843e+00 (|T^5| = 3.35239723e+00) ==> Suspected discontinuity encountered at r=1.72999843e+00 (|T^5| = 3.13529542e+00) ==> Suspected discontinuity encountered at r=1.73999843e+00 (|T^5| = 2.76660980e+00) ==> Suspected discontinuity encountered at r=1.74999843e+00 (|T^5| = 2.44473345e+00) ==> Suspected discontinuity encountered at r=1.75999843e+00 (|T^5| = 2.20133745e+00) ==> Suspected discontinuity encountered at r=1.76999843e+00 (|T^5| = 1.94755158e+00) ==> Suspected discontinuity encountered at r=1.77999843e+00 (|T^5| = 1.77047959e+00) ==> Suspected discontinuity encountered at r=1.78999843e+00 (|T^5| = 1.54954155e+00) ==> Suspected discontinuity encountered at r=1.79999843e+00 (|T^5| = 1.39935550e+00) ==> Suspected discontinuity encountered at r=1.80999843e+00 (|T^5| = 1.27037503e+00) ==> Suspected discontinuity encountered at r=1.81999843e+00 (|T^5| = 1.10587955e+00) ==> Suspected discontinuity encountered at r=1.82999843e+00 (|T^5| = 1.02000338e+00) ----------------------------------------------------------------------------------------------------- DIMER Bh--Lv ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.16000006e+00 -2.61077684e+00 33 66 none Cutoff separation: 1.12609500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.35912820e-03 ** NO ** 2nd-Deriv -8.44514162e-04 ** NO ** 3rd-Deriv 5.99483962e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.58000,11.26095] at 969 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhLv.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhLv.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhLv.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhLv.dat") ==> Suspected discontinuity encountered at r=1.60000003e+00 (|T^5| = 1.02339341e+01) ==> Suspected discontinuity encountered at r=1.61000003e+00 (|T^5| = 9.07225683e+00) ==> Suspected discontinuity encountered at r=1.62000003e+00 (|T^5| = 7.98833222e+00) ==> Suspected discontinuity encountered at r=1.63000003e+00 (|T^5| = 7.09259503e+00) ==> Suspected discontinuity encountered at r=1.64000003e+00 (|T^5| = 6.25606974e+00) ==> Suspected discontinuity encountered at r=1.65000003e+00 (|T^5| = 5.55346972e+00) ==> Suspected discontinuity encountered at r=1.66000003e+00 (|T^5| = 4.92675345e+00) ==> Suspected discontinuity encountered at r=1.67000003e+00 (|T^5| = 4.36341472e+00) ==> Suspected discontinuity encountered at r=1.68000003e+00 (|T^5| = 3.86622216e+00) ==> Suspected discontinuity encountered at r=1.69000003e+00 (|T^5| = 3.44379625e+00) ==> Suspected discontinuity encountered at r=1.70000003e+00 (|T^5| = 3.05645256e+00) ==> Suspected discontinuity encountered at r=1.71000003e+00 (|T^5| = 2.77221252e+00) ==> Suspected discontinuity encountered at r=1.72000003e+00 (|T^5| = 2.34368526e+00) ==> Suspected discontinuity encountered at r=1.73000003e+00 (|T^5| = 2.20802633e+00) ==> Suspected discontinuity encountered at r=1.74000003e+00 (|T^5| = 1.89871306e+00) ==> Suspected discontinuity encountered at r=1.75000003e+00 (|T^5| = 1.73482107e+00) ==> Suspected discontinuity encountered at r=1.76000003e+00 (|T^5| = 1.52166120e+00) ==> Suspected discontinuity encountered at r=1.77000003e+00 (|T^5| = 1.37268074e+00) ==> Suspected discontinuity encountered at r=1.78000003e+00 (|T^5| = 1.21716974e+00) ==> Suspected discontinuity encountered at r=1.79000003e+00 (|T^5| = 1.09505893e+00) ==> Suspected discontinuity encountered at r=1.12300000e+01 (|T^5| = 9.82713496e+00) ----------------------------------------------------------------------------------------------------- DIMER Bh--Mc ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.02999650e+00 -2.73189979e+00 34 68 none Cutoff separation: 1.07976500e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.48322083e-03 ** NO ** 2nd-Deriv -9.61177874e-04 ** NO ** 3rd-Deriv 7.11148629e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.51500,10.79765] at 929 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhMc.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhMc.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhMc.dat") ==> Suspected discontinuity encountered at r=1.53499825e+00 (|T^5| = 1.20067004e+00) ==> Suspected discontinuity encountered at r=1.54499825e+00 (|T^5| = 1.06166256e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhMc.dat") ==> Suspected discontinuity encountered at r=1.53499825e+00 (|T^5| = 1.47819026e+01) ==> Suspected discontinuity encountered at r=1.54499825e+00 (|T^5| = 1.30680328e+01) ==> Suspected discontinuity encountered at r=1.55499825e+00 (|T^5| = 1.14241810e+01) ==> Suspected discontinuity encountered at r=1.56499825e+00 (|T^5| = 1.00752693e+01) ==> Suspected discontinuity encountered at r=1.57499825e+00 (|T^5| = 8.87780127e+00) ==> Suspected discontinuity encountered at r=1.58499825e+00 (|T^5| = 7.82505079e+00) ==> Suspected discontinuity encountered at r=1.59499825e+00 (|T^5| = 6.89483193e+00) ==> Suspected discontinuity encountered at r=1.60499825e+00 (|T^5| = 6.09195102e+00) ==> Suspected discontinuity encountered at r=1.61499825e+00 (|T^5| = 5.36664000e+00) ==> Suspected discontinuity encountered at r=1.62499825e+00 (|T^5| = 4.78584996e+00) ==> Suspected discontinuity encountered at r=1.63499825e+00 (|T^5| = 4.18009608e+00) ==> Suspected discontinuity encountered at r=1.64499825e+00 (|T^5| = 3.74296196e+00) ==> Suspected discontinuity encountered at r=1.65499825e+00 (|T^5| = 3.29927752e+00) ==> Suspected discontinuity encountered at r=1.66499825e+00 (|T^5| = 2.92164672e+00) ==> Suspected discontinuity encountered at r=1.67499825e+00 (|T^5| = 2.60909581e+00) ==> Suspected discontinuity encountered at r=1.68499825e+00 (|T^5| = 2.29909610e+00) ==> Suspected discontinuity encountered at r=1.69499825e+00 (|T^5| = 2.04496453e+00) ==> Suspected discontinuity encountered at r=1.70499825e+00 (|T^5| = 1.85167357e+00) ==> Suspected discontinuity encountered at r=1.71499825e+00 (|T^5| = 1.59937543e+00) ==> Suspected discontinuity encountered at r=1.72499825e+00 (|T^5| = 1.44271092e+00) ==> Suspected discontinuity encountered at r=1.73499825e+00 (|T^5| = 1.29592413e+00) ==> Suspected discontinuity encountered at r=1.74499825e+00 (|T^5| = 1.14374683e+00) ==> Suspected discontinuity encountered at r=1.75499825e+00 (|T^5| = 1.02821362e+00) ==> Suspected discontinuity encountered at r=1.07649983e+01 (|T^5| = 2.56252587e+01) ----------------------------------------------------------------------------------------------------- DIMER Bh--Md ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.13999778e+00 -1.36746548e+00 33 66 none Cutoff separation: 1.11896500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 7.16423894e-04 ** NO ** 2nd-Deriv -4.48013422e-04 ** NO ** 3rd-Deriv 3.19951711e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.57000,11.18965] at 962 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhMd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhMd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhMd.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhMd.dat") ==> Suspected discontinuity encountered at r=1.58999889e+00 (|T^5| = 5.64760738e+00) ==> Suspected discontinuity encountered at r=1.59999889e+00 (|T^5| = 4.97278145e+00) ==> Suspected discontinuity encountered at r=1.60999889e+00 (|T^5| = 4.39465825e+00) ==> Suspected discontinuity encountered at r=1.61999889e+00 (|T^5| = 3.89243036e+00) ==> Suspected discontinuity encountered at r=1.62999889e+00 (|T^5| = 3.42704800e+00) ==> Suspected discontinuity encountered at r=1.63999889e+00 (|T^5| = 3.04696314e+00) ==> Suspected discontinuity encountered at r=1.64999889e+00 (|T^5| = 2.69032250e+00) ==> Suspected discontinuity encountered at r=1.65999889e+00 (|T^5| = 2.39564849e+00) ==> Suspected discontinuity encountered at r=1.66999889e+00 (|T^5| = 2.10765086e+00) ==> Suspected discontinuity encountered at r=1.67999889e+00 (|T^5| = 1.89061382e+00) ==> Suspected discontinuity encountered at r=1.68999889e+00 (|T^5| = 1.65926328e+00) ==> Suspected discontinuity encountered at r=1.69999889e+00 (|T^5| = 1.49193157e+00) ==> Suspected discontinuity encountered at r=1.70999889e+00 (|T^5| = 1.33413290e+00) ==> Suspected discontinuity encountered at r=1.71999889e+00 (|T^5| = 1.15709520e+00) ==> Suspected discontinuity encountered at r=1.72999889e+00 (|T^5| = 1.04790379e+00) ----------------------------------------------------------------------------------------------------- DIMER Bh--Mg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.81999508e+00 -5.59729391e-01 34 68 none Cutoff separation: 1.00493000e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.26520670e-04 ** NO ** 2nd-Deriv -2.27364769e-04 ** NO ** 3rd-Deriv 1.80785163e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.41000,10.04930] at 864 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhMg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhMg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhMg.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhMg.dat") ==> Suspected discontinuity encountered at r=1.42999754e+00 (|T^5| = 5.27820611e+00) ==> Suspected discontinuity encountered at r=1.43999754e+00 (|T^5| = 4.57885234e+00) ==> Suspected discontinuity encountered at r=1.44999754e+00 (|T^5| = 3.99496871e+00) ==> Suspected discontinuity encountered at r=1.45999754e+00 (|T^5| = 3.48632928e+00) ==> Suspected discontinuity encountered at r=1.46999754e+00 (|T^5| = 3.03680923e+00) ==> Suspected discontinuity encountered at r=1.47999754e+00 (|T^5| = 2.65630862e+00) ==> Suspected discontinuity encountered at r=1.48999754e+00 (|T^5| = 2.31879215e+00) ==> Suspected discontinuity encountered at r=1.49999754e+00 (|T^5| = 2.03646186e+00) ==> Suspected discontinuity encountered at r=1.50999754e+00 (|T^5| = 1.77379350e+00) ==> Suspected discontinuity encountered at r=1.51999754e+00 (|T^5| = 1.56410417e+00) ==> Suspected discontinuity encountered at r=1.52999754e+00 (|T^5| = 1.36569344e+00) ==> Suspected discontinuity encountered at r=1.53999754e+00 (|T^5| = 1.20281042e+00) ==> Suspected discontinuity encountered at r=1.54999754e+00 (|T^5| = 1.05675191e+00) ----------------------------------------------------------------------------------------------------- DIMER Bh--Mn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.79999841e+00 -1.54653768e+00 34 68 none Cutoff separation: 9.97804500e+00 -2.24589488e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -2.24589488e-12 yes 1st-Deriv 9.08620162e-04 ** NO ** 2nd-Deriv -6.37166682e-04 ** NO ** 3rd-Deriv 5.10507158e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.40000,9.97804] at 858 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhMn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhMn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhMn.dat") ==> Suspected discontinuity encountered at r=1.41999921e+00 (|T^5| = 1.15226900e+00) ==> Suspected discontinuity encountered at r=1.42999921e+00 (|T^5| = 1.00884017e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhMn.dat") ==> Suspected discontinuity encountered at r=1.41999921e+00 (|T^5| = 1.53914751e+01) ==> Suspected discontinuity encountered at r=1.42999921e+00 (|T^5| = 1.33376389e+01) ==> Suspected discontinuity encountered at r=1.43999921e+00 (|T^5| = 1.16614265e+01) ==> Suspected discontinuity encountered at r=1.44999921e+00 (|T^5| = 1.01050511e+01) ==> Suspected discontinuity encountered at r=1.45999921e+00 (|T^5| = 8.86041240e+00) ==> Suspected discontinuity encountered at r=1.46999921e+00 (|T^5| = 7.69715079e+00) ==> Suspected discontinuity encountered at r=1.47999921e+00 (|T^5| = 6.73088668e+00) ==> Suspected discontinuity encountered at r=1.48999921e+00 (|T^5| = 5.90411053e+00) ==> Suspected discontinuity encountered at r=1.49999921e+00 (|T^5| = 5.13648846e+00) ==> Suspected discontinuity encountered at r=1.50999921e+00 (|T^5| = 4.52602192e+00) ==> Suspected discontinuity encountered at r=1.51999921e+00 (|T^5| = 3.95075061e+00) ==> Suspected discontinuity encountered at r=1.52999921e+00 (|T^5| = 3.47017091e+00) ==> Suspected discontinuity encountered at r=1.53999921e+00 (|T^5| = 3.05522968e+00) ==> Suspected discontinuity encountered at r=1.54999921e+00 (|T^5| = 2.67066115e+00) ==> Suspected discontinuity encountered at r=1.55999921e+00 (|T^5| = 2.36541342e+00) ==> Suspected discontinuity encountered at r=1.56999921e+00 (|T^5| = 2.06728963e+00) ==> Suspected discontinuity encountered at r=1.57999921e+00 (|T^5| = 1.83132907e+00) ==> Suspected discontinuity encountered at r=1.58999921e+00 (|T^5| = 1.61283082e+00) ==> Suspected discontinuity encountered at r=1.59999921e+00 (|T^5| = 1.41796297e+00) ==> Suspected discontinuity encountered at r=1.60999921e+00 (|T^5| = 1.25987588e+00) ==> Suspected discontinuity encountered at r=1.61999921e+00 (|T^5| = 1.10761920e+00) ----------------------------------------------------------------------------------------------------- DIMER Bh--Mo ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.94999863e+00 -4.22397614e+00 34 68 none Cutoff separation: 1.05126000e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.35545421e-03 ** NO ** 2nd-Deriv -1.56777671e-03 ** NO ** 3rd-Deriv 1.19201068e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.47500,10.51260] at 904 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhMo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhMo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhMo.dat") ==> Suspected discontinuity encountered at r=1.49499931e+00 (|T^5| = 2.22064894e+00) ==> Suspected discontinuity encountered at r=1.50499931e+00 (|T^5| = 1.95704949e+00) ==> Suspected discontinuity encountered at r=1.51499931e+00 (|T^5| = 1.72630280e+00) ==> Suspected discontinuity encountered at r=1.52499931e+00 (|T^5| = 1.52385959e+00) ==> Suspected discontinuity encountered at r=1.53499931e+00 (|T^5| = 1.34646052e+00) ==> Suspected discontinuity encountered at r=1.54499931e+00 (|T^5| = 1.19043943e+00) ==> Suspected discontinuity encountered at r=1.55499931e+00 (|T^5| = 1.05350076e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhMo.dat") ==> Suspected discontinuity encountered at r=1.49499931e+00 (|T^5| = 2.81270377e+01) ==> Suspected discontinuity encountered at r=1.50499931e+00 (|T^5| = 2.46650015e+01) ==> Suspected discontinuity encountered at r=1.51499931e+00 (|T^5| = 2.15654439e+01) ==> Suspected discontinuity encountered at r=1.52499931e+00 (|T^5| = 1.89678366e+01) ==> Suspected discontinuity encountered at r=1.53499931e+00 (|T^5| = 1.66095101e+01) ==> Suspected discontinuity encountered at r=1.54499931e+00 (|T^5| = 1.45828349e+01) ==> Suspected discontinuity encountered at r=1.55499931e+00 (|T^5| = 1.28743497e+01) ==> Suspected discontinuity encountered at r=1.56499931e+00 (|T^5| = 1.12861202e+01) ==> Suspected discontinuity encountered at r=1.57499931e+00 (|T^5| = 9.93555238e+00) ==> Suspected discontinuity encountered at r=1.58499931e+00 (|T^5| = 8.78731347e+00) ==> Suspected discontinuity encountered at r=1.59499931e+00 (|T^5| = 7.72884997e+00) ==> Suspected discontinuity encountered at r=1.60499931e+00 (|T^5| = 6.83395932e+00) ==> Suspected discontinuity encountered at r=1.61499931e+00 (|T^5| = 6.03132359e+00) ==> Suspected discontinuity encountered at r=1.62499931e+00 (|T^5| = 5.32776138e+00) ==> Suspected discontinuity encountered at r=1.63499931e+00 (|T^5| = 4.73354457e+00) ==> Suspected discontinuity encountered at r=1.64499931e+00 (|T^5| = 4.15949451e+00) ==> Suspected discontinuity encountered at r=1.65499931e+00 (|T^5| = 3.72542506e+00) ==> Suspected discontinuity encountered at r=1.66499931e+00 (|T^5| = 3.26702323e+00) ==> Suspected discontinuity encountered at r=1.67499931e+00 (|T^5| = 2.91873701e+00) ==> Suspected discontinuity encountered at r=1.68499931e+00 (|T^5| = 2.58932228e+00) ==> Suspected discontinuity encountered at r=1.69499931e+00 (|T^5| = 2.28647186e+00) ==> Suspected discontinuity encountered at r=1.70499931e+00 (|T^5| = 2.07519516e+00) ==> Suspected discontinuity encountered at r=1.71499931e+00 (|T^5| = 1.80386202e+00) ==> Suspected discontinuity encountered at r=1.72499931e+00 (|T^5| = 1.60091897e+00) ==> Suspected discontinuity encountered at r=1.73499931e+00 (|T^5| = 1.47016062e+00) ==> Suspected discontinuity encountered at r=1.74499931e+00 (|T^5| = 1.26679142e+00) ==> Suspected discontinuity encountered at r=1.75499931e+00 (|T^5| = 1.16555604e+00) ==> Suspected discontinuity encountered at r=1.76499931e+00 (|T^5| = 1.01514987e+00) ----------------------------------------------------------------------------------------------------- DIMER Bh--Mt ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.69999827e+00 -3.64515420e+00 32 64 none Cutoff separation: 9.62168500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.22091605e-03 ** NO ** 2nd-Deriv -1.61512133e-03 ** NO ** 3rd-Deriv 1.34165876e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.35000,9.62169] at 828 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhMt.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhMt.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhMt.dat") ==> Suspected discontinuity encountered at r=1.36999914e+00 (|T^5| = 3.46133735e+00) ==> Suspected discontinuity encountered at r=1.37999914e+00 (|T^5| = 3.01577954e+00) ==> Suspected discontinuity encountered at r=1.38999914e+00 (|T^5| = 2.63025170e+00) ==> Suspected discontinuity encountered at r=1.39999914e+00 (|T^5| = 2.29619551e+00) ==> Suspected discontinuity encountered at r=1.40999914e+00 (|T^5| = 2.00653540e+00) ==> Suspected discontinuity encountered at r=1.41999914e+00 (|T^5| = 1.75507557e+00) ==> Suspected discontinuity encountered at r=1.42999914e+00 (|T^5| = 1.53652127e+00) ==> Suspected discontinuity encountered at r=1.43999914e+00 (|T^5| = 1.34649084e+00) ==> Suspected discontinuity encountered at r=1.44999914e+00 (|T^5| = 1.18098857e+00) ==> Suspected discontinuity encountered at r=1.45999914e+00 (|T^5| = 1.03676636e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhMt.dat") ==> Suspected discontinuity encountered at r=1.36999914e+00 (|T^5| = 4.79110455e+01) ==> Suspected discontinuity encountered at r=1.37999914e+00 (|T^5| = 4.14163888e+01) ==> Suspected discontinuity encountered at r=1.38999914e+00 (|T^5| = 3.58112429e+01) ==> Suspected discontinuity encountered at r=1.39999914e+00 (|T^5| = 3.11018757e+01) ==> Suspected discontinuity encountered at r=1.40999914e+00 (|T^5| = 2.69495167e+01) ==> Suspected discontinuity encountered at r=1.41999914e+00 (|T^5| = 2.34369653e+01) ==> Suspected discontinuity encountered at r=1.42999914e+00 (|T^5| = 2.03391887e+01) ==> Suspected discontinuity encountered at r=1.43999914e+00 (|T^5| = 1.77264083e+01) ==> Suspected discontinuity encountered at r=1.44999914e+00 (|T^5| = 1.54503632e+01) ==> Suspected discontinuity encountered at r=1.45999914e+00 (|T^5| = 1.34221939e+01) ==> Suspected discontinuity encountered at r=1.46999914e+00 (|T^5| = 1.17845039e+01) ==> Suspected discontinuity encountered at r=1.47999914e+00 (|T^5| = 1.02234679e+01) ==> Suspected discontinuity encountered at r=1.48999914e+00 (|T^5| = 8.99274636e+00) ==> Suspected discontinuity encountered at r=1.49999914e+00 (|T^5| = 7.83857238e+00) ==> Suspected discontinuity encountered at r=1.50999914e+00 (|T^5| = 6.88127564e+00) ==> Suspected discontinuity encountered at r=1.51999914e+00 (|T^5| = 6.01631476e+00) ==> Suspected discontinuity encountered at r=1.52999914e+00 (|T^5| = 5.29711923e+00) ==> Suspected discontinuity encountered at r=1.53999914e+00 (|T^5| = 4.63903915e+00) ==> Suspected discontinuity encountered at r=1.54999914e+00 (|T^5| = 4.08280585e+00) ==> Suspected discontinuity encountered at r=1.55999914e+00 (|T^5| = 3.58453660e+00) ==> Suspected discontinuity encountered at r=1.56999914e+00 (|T^5| = 3.16445134e+00) ==> Suspected discontinuity encountered at r=1.57999914e+00 (|T^5| = 2.78324007e+00) ==> Suspected discontinuity encountered at r=1.58999914e+00 (|T^5| = 2.45358595e+00) ==> Suspected discontinuity encountered at r=1.59999914e+00 (|T^5| = 2.16422366e+00) ==> Suspected discontinuity encountered at r=1.60999914e+00 (|T^5| = 1.91543540e+00) ==> Suspected discontinuity encountered at r=1.61999914e+00 (|T^5| = 1.68856364e+00) ==> Suspected discontinuity encountered at r=1.62999914e+00 (|T^5| = 1.49562770e+00) ==> Suspected discontinuity encountered at r=1.63999914e+00 (|T^5| = 1.32298975e+00) ==> Suspected discontinuity encountered at r=1.64999914e+00 (|T^5| = 1.17364394e+00) ==> Suspected discontinuity encountered at r=1.65999914e+00 (|T^5| = 1.03583924e+00) ==> Suspected discontinuity encountered at r=9.58999914e+00 (|T^5| = 3.40732741e+01) ----------------------------------------------------------------------------------------------------- DIMER Bh--N ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.11999968e+00 -6.23608628e+00 31 62 none Cutoff separation: 7.55480000e+00 -2.39539265e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -2.39539265e-11 yes 1st-Deriv 4.83904266e-03 ** NO ** 2nd-Deriv -4.48180157e-03 ** NO ** 3rd-Deriv 4.74268086e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.06000,7.55480] at 650 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhN.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhN.dat") ==> Suspected discontinuity encountered at r=1.07999984e+00 (|T^5| = 1.76792056e+00) ==> Suspected discontinuity encountered at r=1.08999984e+00 (|T^5| = 1.49852063e+00) ==> Suspected discontinuity encountered at r=1.09999984e+00 (|T^5| = 1.27208005e+00) ==> Suspected discontinuity encountered at r=1.10999984e+00 (|T^5| = 1.08144915e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhN.dat") ==> Suspected discontinuity encountered at r=1.07999984e+00 (|T^5| = 2.93617092e+01) ==> Suspected discontinuity encountered at r=1.08999984e+00 (|T^5| = 2.46606736e+01) ==> Suspected discontinuity encountered at r=1.09999984e+00 (|T^5| = 2.07449757e+01) ==> Suspected discontinuity encountered at r=1.10999984e+00 (|T^5| = 1.74783442e+01) ==> Suspected discontinuity encountered at r=1.11999984e+00 (|T^5| = 1.47485910e+01) ==> Suspected discontinuity encountered at r=1.12999984e+00 (|T^5| = 1.24638470e+01) ==> Suspected discontinuity encountered at r=1.13999984e+00 (|T^5| = 1.05486330e+01) ==> Suspected discontinuity encountered at r=1.14999984e+00 (|T^5| = 8.94061062e+00) ==> Suspected discontinuity encountered at r=1.15999984e+00 (|T^5| = 7.58857126e+00) ==> Suspected discontinuity encountered at r=1.16999984e+00 (|T^5| = 6.44995301e+00) ==> Suspected discontinuity encountered at r=1.17999984e+00 (|T^5| = 5.48976398e+00) ==> Suspected discontinuity encountered at r=1.18999984e+00 (|T^5| = 4.67883698e+00) ==> Suspected discontinuity encountered at r=1.19999984e+00 (|T^5| = 3.99297505e+00) ==> Suspected discontinuity encountered at r=1.20999984e+00 (|T^5| = 3.41213839e+00) ==> Suspected discontinuity encountered at r=1.21999984e+00 (|T^5| = 2.91953666e+00) ==> Suspected discontinuity encountered at r=1.22999984e+00 (|T^5| = 2.50119941e+00) ==> Suspected discontinuity encountered at r=1.23999984e+00 (|T^5| = 2.14549315e+00) ==> Suspected discontinuity encountered at r=1.24999984e+00 (|T^5| = 1.84260095e+00) ==> Suspected discontinuity encountered at r=1.25999984e+00 (|T^5| = 1.58441223e+00) ==> Suspected discontinuity encountered at r=1.26999984e+00 (|T^5| = 1.36397117e+00) ==> Suspected discontinuity encountered at r=1.27999984e+00 (|T^5| = 1.17562073e+00) ==> Suspected discontinuity encountered at r=1.28999984e+00 (|T^5| = 1.01439847e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhN.dat") ==> Suspected discontinuity encountered at r=1.07999984e+00 (|T^5| = 5.14661240e+02) ==> Suspected discontinuity encountered at r=1.08999984e+00 (|T^5| = 4.28286813e+02) ==> Suspected discontinuity encountered at r=1.09999984e+00 (|T^5| = 3.57170876e+02) ==> Suspected discontinuity encountered at r=1.10999984e+00 (|T^5| = 2.98059142e+02) ==> Suspected discontinuity encountered at r=1.11999984e+00 (|T^5| = 2.49421687e+02) ==> Suspected discontinuity encountered at r=1.12999984e+00 (|T^5| = 2.08789069e+02) ==> Suspected discontinuity encountered at r=1.13999984e+00 (|T^5| = 1.75286554e+02) ==> Suspected discontinuity encountered at r=1.14999984e+00 (|T^5| = 1.47213538e+02) ==> Suspected discontinuity encountered at r=1.15999984e+00 (|T^5| = 1.23887942e+02) ==> Suspected discontinuity encountered at r=1.16999984e+00 (|T^5| = 1.04422003e+02) ==> Suspected discontinuity encountered at r=1.17999984e+00 (|T^5| = 8.81048059e+01) ==> Suspected discontinuity encountered at r=1.18999984e+00 (|T^5| = 7.44908255e+01) ==> Suspected discontinuity encountered at r=1.19999984e+00 (|T^5| = 6.30299563e+01) ==> Suspected discontinuity encountered at r=1.20999984e+00 (|T^5| = 5.33988224e+01) ==> Suspected discontinuity encountered at r=1.21999984e+00 (|T^5| = 4.53641014e+01) ==> Suspected discontinuity encountered at r=1.22999984e+00 (|T^5| = 3.85064619e+01) ==> Suspected discontinuity encountered at r=1.23999984e+00 (|T^5| = 3.27897084e+01) ==> Suspected discontinuity encountered at r=1.24999984e+00 (|T^5| = 2.79240566e+01) ==> Suspected discontinuity encountered at r=1.25999984e+00 (|T^5| = 2.38427588e+01) ==> Suspected discontinuity encountered at r=1.26999984e+00 (|T^5| = 2.03308504e+01) ==> Suspected discontinuity encountered at r=1.27999984e+00 (|T^5| = 1.74219782e+01) ==> Suspected discontinuity encountered at r=1.28999984e+00 (|T^5| = 1.48971217e+01) ==> Suspected discontinuity encountered at r=1.29999984e+00 (|T^5| = 1.27721525e+01) ==> Suspected discontinuity encountered at r=1.30999984e+00 (|T^5| = 1.09714171e+01) ==> Suspected discontinuity encountered at r=1.31999984e+00 (|T^5| = 9.42038924e+00) ==> Suspected discontinuity encountered at r=1.32999984e+00 (|T^5| = 8.10147667e+00) ==> Suspected discontinuity encountered at r=1.33999984e+00 (|T^5| = 6.98569096e+00) ==> Suspected discontinuity encountered at r=1.34999984e+00 (|T^5| = 6.01347213e+00) ==> Suspected discontinuity encountered at r=1.35999984e+00 (|T^5| = 5.19587614e+00) ==> Suspected discontinuity encountered at r=1.36999984e+00 (|T^5| = 4.48796093e+00) ==> Suspected discontinuity encountered at r=1.37999984e+00 (|T^5| = 3.88179940e+00) ==> Suspected discontinuity encountered at r=1.38999984e+00 (|T^5| = 3.35864033e+00) ==> Suspected discontinuity encountered at r=1.39999984e+00 (|T^5| = 2.91510045e+00) ==> Suspected discontinuity encountered at r=1.40999984e+00 (|T^5| = 2.52795296e+00) ==> Suspected discontinuity encountered at r=1.41999984e+00 (|T^5| = 2.19117837e+00) ==> Suspected discontinuity encountered at r=1.42999984e+00 (|T^5| = 1.91098584e+00) ==> Suspected discontinuity encountered at r=1.43999984e+00 (|T^5| = 1.65908346e+00) ==> Suspected discontinuity encountered at r=1.44999984e+00 (|T^5| = 1.44613257e+00) ==> Suspected discontinuity encountered at r=1.45999984e+00 (|T^5| = 1.26002305e+00) ==> Suspected discontinuity encountered at r=1.46999984e+00 (|T^5| = 1.10122068e+00) ----------------------------------------------------------------------------------------------------- DIMER Bh--Na ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.06999544e+00 -1.71389422e+00 34 68 none Cutoff separation: 1.09402000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 9.18389332e-04 ** NO ** 2nd-Deriv -5.87387164e-04 ** NO ** 3rd-Deriv 4.29118846e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.53500,10.94020] at 941 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhNa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhNa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhNa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhNa.dat") ==> Suspected discontinuity encountered at r=1.55499772e+00 (|T^5| = 8.44680344e+00) ==> Suspected discontinuity encountered at r=1.56499772e+00 (|T^5| = 7.38708169e+00) ==> Suspected discontinuity encountered at r=1.57499772e+00 (|T^5| = 6.51491130e+00) ==> Suspected discontinuity encountered at r=1.58499772e+00 (|T^5| = 5.74212206e+00) ==> Suspected discontinuity encountered at r=1.59499772e+00 (|T^5| = 5.06816811e+00) ==> Suspected discontinuity encountered at r=1.60499772e+00 (|T^5| = 4.47526969e+00) ==> Suspected discontinuity encountered at r=1.61499772e+00 (|T^5| = 3.94034805e+00) ==> Suspected discontinuity encountered at r=1.62499772e+00 (|T^5| = 3.51058997e+00) ==> Suspected discontinuity encountered at r=1.63499772e+00 (|T^5| = 3.06603816e+00) ==> Suspected discontinuity encountered at r=1.64499772e+00 (|T^5| = 2.76650230e+00) ==> Suspected discontinuity encountered at r=1.65499772e+00 (|T^5| = 2.40031953e+00) ==> Suspected discontinuity encountered at r=1.66499772e+00 (|T^5| = 2.16279425e+00) ==> Suspected discontinuity encountered at r=1.67499772e+00 (|T^5| = 1.90350976e+00) ==> Suspected discontinuity encountered at r=1.68499772e+00 (|T^5| = 1.69891647e+00) ==> Suspected discontinuity encountered at r=1.69499772e+00 (|T^5| = 1.49062934e+00) ==> Suspected discontinuity encountered at r=1.70499772e+00 (|T^5| = 1.37403095e+00) ==> Suspected discontinuity encountered at r=1.71499772e+00 (|T^5| = 1.15882229e+00) ==> Suspected discontinuity encountered at r=1.72499772e+00 (|T^5| = 1.07019399e+00) ----------------------------------------------------------------------------------------------------- DIMER Bh--Nb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.04999877e+00 -4.58741827e+00 34 68 none Cutoff separation: 1.08689500e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.47426509e-03 ** NO ** 2nd-Deriv -1.59283292e-03 ** NO ** 3rd-Deriv 1.17086990e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.52500,10.86895] at 935 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhNb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhNb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhNb.dat") ==> Suspected discontinuity encountered at r=1.54499939e+00 (|T^5| = 1.92927352e+00) ==> Suspected discontinuity encountered at r=1.55499939e+00 (|T^5| = 1.70719310e+00) ==> Suspected discontinuity encountered at r=1.56499939e+00 (|T^5| = 1.51194399e+00) ==> Suspected discontinuity encountered at r=1.57499939e+00 (|T^5| = 1.34001008e+00) ==> Suspected discontinuity encountered at r=1.58499939e+00 (|T^5| = 1.18852768e+00) ==> Suspected discontinuity encountered at r=1.59499939e+00 (|T^5| = 1.05498657e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhNb.dat") ==> Suspected discontinuity encountered at r=1.54499939e+00 (|T^5| = 2.36970628e+01) ==> Suspected discontinuity encountered at r=1.55499939e+00 (|T^5| = 2.07985943e+01) ==> Suspected discontinuity encountered at r=1.56499939e+00 (|T^5| = 1.82768152e+01) ==> Suspected discontinuity encountered at r=1.57499939e+00 (|T^5| = 1.61673915e+01) ==> Suspected discontinuity encountered at r=1.58499939e+00 (|T^5| = 1.41846812e+01) ==> Suspected discontinuity encountered at r=1.59499939e+00 (|T^5| = 1.25520983e+01) ==> Suspected discontinuity encountered at r=1.60499939e+00 (|T^5| = 1.10493050e+01) ==> Suspected discontinuity encountered at r=1.61499939e+00 (|T^5| = 9.79627028e+00) ==> Suspected discontinuity encountered at r=1.62499939e+00 (|T^5| = 8.63411194e+00) ==> Suspected discontinuity encountered at r=1.63499939e+00 (|T^5| = 7.65084292e+00) ==> Suspected discontinuity encountered at r=1.64499939e+00 (|T^5| = 6.76962653e+00) ==> Suspected discontinuity encountered at r=1.65499939e+00 (|T^5| = 5.99944631e+00) ==> Suspected discontinuity encountered at r=1.66499939e+00 (|T^5| = 5.32851541e+00) ==> Suspected discontinuity encountered at r=1.67499939e+00 (|T^5| = 4.71997441e+00) ==> Suspected discontinuity encountered at r=1.68499939e+00 (|T^5| = 4.19047667e+00) ==> Suspected discontinuity encountered at r=1.69499939e+00 (|T^5| = 3.70221763e+00) ==> Suspected discontinuity encountered at r=1.70499939e+00 (|T^5| = 3.38126517e+00) ==> Suspected discontinuity encountered at r=1.71499939e+00 (|T^5| = 2.89952518e+00) ==> Suspected discontinuity encountered at r=1.72499939e+00 (|T^5| = 2.62135902e+00) ==> Suspected discontinuity encountered at r=1.73499939e+00 (|T^5| = 2.34942017e+00) ==> Suspected discontinuity encountered at r=1.74499939e+00 (|T^5| = 2.08952103e+00) ==> Suspected discontinuity encountered at r=1.75499939e+00 (|T^5| = 1.85879379e+00) ==> Suspected discontinuity encountered at r=1.76499939e+00 (|T^5| = 1.66527373e+00) ==> Suspected discontinuity encountered at r=1.77499939e+00 (|T^5| = 1.47341167e+00) ==> Suspected discontinuity encountered at r=1.78499939e+00 (|T^5| = 1.34807945e+00) ==> Suspected discontinuity encountered at r=1.79499939e+00 (|T^5| = 1.16265138e+00) ==> Suspected discontinuity encountered at r=1.80499939e+00 (|T^5| = 1.08328698e+00) ----------------------------------------------------------------------------------------------------- DIMER Bh--Nd ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.41999594e+00 -1.80770569e+00 33 66 none Cutoff separation: 1.21875000e+01 -3.56303095e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -3.56303095e-12 yes 1st-Deriv 8.69505278e-04 ** NO ** 2nd-Deriv -4.99199043e-04 ** NO ** 3rd-Deriv 3.27456302e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.71000,12.18750] at 1048 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhNd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhNd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhNd.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhNd.dat") ==> Suspected discontinuity encountered at r=1.72999797e+00 (|T^5| = 3.95102125e+00) ==> Suspected discontinuity encountered at r=1.73999797e+00 (|T^5| = 3.40827812e+00) ==> Suspected discontinuity encountered at r=1.74999797e+00 (|T^5| = 3.09611571e+00) ==> Suspected discontinuity encountered at r=1.75999797e+00 (|T^5| = 2.70920645e+00) ==> Suspected discontinuity encountered at r=1.76999797e+00 (|T^5| = 2.48660442e+00) ==> Suspected discontinuity encountered at r=1.77999797e+00 (|T^5| = 2.14567383e+00) ==> Suspected discontinuity encountered at r=1.78999797e+00 (|T^5| = 1.98359210e+00) ==> Suspected discontinuity encountered at r=1.79999797e+00 (|T^5| = 1.73742986e+00) ==> Suspected discontinuity encountered at r=1.80999797e+00 (|T^5| = 1.57463967e+00) ==> Suspected discontinuity encountered at r=1.81999797e+00 (|T^5| = 1.39437079e+00) ==> Suspected discontinuity encountered at r=1.82999797e+00 (|T^5| = 1.26014441e+00) ==> Suspected discontinuity encountered at r=1.83999797e+00 (|T^5| = 1.13636992e+00) ==> Suspected discontinuity encountered at r=1.84999797e+00 (|T^5| = 1.00155281e+00) ----------------------------------------------------------------------------------------------------- DIMER Bh--Ne ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.98999613e+00 -1.20586657e-01 32 64 none Cutoff separation: 7.09153500e+00 -2.17222751e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -2.17222751e-13 yes 1st-Deriv 9.96837224e-05 ** NO ** 2nd-Deriv -9.83558383e-05 ** NO ** 3rd-Deriv 1.10880234e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [0.99500,7.09153] at 610 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhNe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhNe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhNe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhNe.dat") ==> Suspected discontinuity encountered at r=1.01499806e+00 (|T^5| = 1.60381028e+01) ==> Suspected discontinuity encountered at r=1.02499806e+00 (|T^5| = 1.31924717e+01) ==> Suspected discontinuity encountered at r=1.03499806e+00 (|T^5| = 1.08740297e+01) ==> Suspected discontinuity encountered at r=1.04499806e+00 (|T^5| = 8.97532135e+00) ==> Suspected discontinuity encountered at r=1.05499806e+00 (|T^5| = 7.42583006e+00) ==> Suspected discontinuity encountered at r=1.06499806e+00 (|T^5| = 6.15338957e+00) ==> Suspected discontinuity encountered at r=1.07499806e+00 (|T^5| = 5.10627680e+00) ==> Suspected discontinuity encountered at r=1.08499806e+00 (|T^5| = 4.24758507e+00) ==> Suspected discontinuity encountered at r=1.09499806e+00 (|T^5| = 3.53652076e+00) ==> Suspected discontinuity encountered at r=1.10499806e+00 (|T^5| = 2.95106908e+00) ==> Suspected discontinuity encountered at r=1.11499806e+00 (|T^5| = 2.46602196e+00) ==> Suspected discontinuity encountered at r=1.12499806e+00 (|T^5| = 2.06392267e+00) ==> Suspected discontinuity encountered at r=1.13499806e+00 (|T^5| = 1.73019592e+00) ==> Suspected discontinuity encountered at r=1.14499806e+00 (|T^5| = 1.45233825e+00) ==> Suspected discontinuity encountered at r=1.15499806e+00 (|T^5| = 1.22170250e+00) ==> Suspected discontinuity encountered at r=1.16499806e+00 (|T^5| = 1.02841715e+00) ----------------------------------------------------------------------------------------------------- DIMER Bh--Nh ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.76999501e+00 -1.43902163e+00 32 64 none Cutoff separation: 9.87113999e+00 -6.30305899e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -6.30305899e-12 yes 1st-Deriv 8.54601037e-04 ** NO ** 2nd-Deriv -6.05776265e-04 ** NO ** 3rd-Deriv 4.90613163e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.38500,9.87114] at 849 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhNh.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhNh.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhNh.dat") ==> Suspected discontinuity encountered at r=1.40499750e+00 (|T^5| = 1.15207513e+00) ==> Suspected discontinuity encountered at r=1.41499750e+00 (|T^5| = 1.00723643e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhNh.dat") ==> Suspected discontinuity encountered at r=1.40499750e+00 (|T^5| = 1.55384872e+01) ==> Suspected discontinuity encountered at r=1.41499750e+00 (|T^5| = 1.34856894e+01) ==> Suspected discontinuity encountered at r=1.42499750e+00 (|T^5| = 1.17214710e+01) ==> Suspected discontinuity encountered at r=1.43499750e+00 (|T^5| = 1.01968781e+01) ==> Suspected discontinuity encountered at r=1.44499750e+00 (|T^5| = 8.86983311e+00) ==> Suspected discontinuity encountered at r=1.45499750e+00 (|T^5| = 7.73561770e+00) ==> Suspected discontinuity encountered at r=1.46499750e+00 (|T^5| = 6.74962170e+00) ==> Suspected discontinuity encountered at r=1.47499750e+00 (|T^5| = 5.89592958e+00) ==> Suspected discontinuity encountered at r=1.48499750e+00 (|T^5| = 5.13968729e+00) ==> Suspected discontinuity encountered at r=1.49499750e+00 (|T^5| = 4.50706833e+00) ==> Suspected discontinuity encountered at r=1.50499750e+00 (|T^5| = 3.94533133e+00) ==> Suspected discontinuity encountered at r=1.51499750e+00 (|T^5| = 3.45164406e+00) ==> Suspected discontinuity encountered at r=1.52499750e+00 (|T^5| = 3.03261929e+00) ==> Suspected discontinuity encountered at r=1.53499750e+00 (|T^5| = 2.65462074e+00) ==> Suspected discontinuity encountered at r=1.54499750e+00 (|T^5| = 2.34204554e+00) ==> Suspected discontinuity encountered at r=1.55499750e+00 (|T^5| = 2.05143772e+00) ==> Suspected discontinuity encountered at r=1.56499750e+00 (|T^5| = 1.80864293e+00) ==> Suspected discontinuity encountered at r=1.57499750e+00 (|T^5| = 1.59012849e+00) ==> Suspected discontinuity encountered at r=1.58499750e+00 (|T^5| = 1.40483805e+00) ==> Suspected discontinuity encountered at r=1.59499750e+00 (|T^5| = 1.23749101e+00) ==> Suspected discontinuity encountered at r=1.60499750e+00 (|T^5| = 1.09191417e+00) ----------------------------------------------------------------------------------------------------- DIMER Bh--Ni ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.64999820e+00 -2.87680088e+00 32 64 none Cutoff separation: 9.44351000e+00 -6.72295509e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -6.72295509e-12 yes 1st-Deriv 1.78583991e-03 ** NO ** 2nd-Deriv -1.32319919e-03 ** NO ** 3rd-Deriv 1.12017539e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.32500,9.44351] at 812 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhNi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhNi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhNi.dat") ==> Suspected discontinuity encountered at r=1.34499910e+00 (|T^5| = 3.09384025e+00) ==> Suspected discontinuity encountered at r=1.35499910e+00 (|T^5| = 2.68876708e+00) ==> Suspected discontinuity encountered at r=1.36499910e+00 (|T^5| = 2.33914852e+00) ==> Suspected discontinuity encountered at r=1.37499910e+00 (|T^5| = 2.03703166e+00) ==> Suspected discontinuity encountered at r=1.38499910e+00 (|T^5| = 1.77574051e+00) ==> Suspected discontinuity encountered at r=1.39499910e+00 (|T^5| = 1.54947308e+00) ==> Suspected discontinuity encountered at r=1.40499910e+00 (|T^5| = 1.35329932e+00) ==> Suspected discontinuity encountered at r=1.41499910e+00 (|T^5| = 1.18317682e+00) ==> Suspected discontinuity encountered at r=1.42499910e+00 (|T^5| = 1.03536468e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhNi.dat") ==> Suspected discontinuity encountered at r=1.34499910e+00 (|T^5| = 4.35556267e+01) ==> Suspected discontinuity encountered at r=1.35499910e+00 (|T^5| = 3.76251114e+01) ==> Suspected discontinuity encountered at r=1.36499910e+00 (|T^5| = 3.24225137e+01) ==> Suspected discontinuity encountered at r=1.37499910e+00 (|T^5| = 2.81000824e+01) ==> Suspected discontinuity encountered at r=1.38499910e+00 (|T^5| = 2.42801242e+01) ==> Suspected discontinuity encountered at r=1.39499910e+00 (|T^5| = 2.10500367e+01) ==> Suspected discontinuity encountered at r=1.40499910e+00 (|T^5| = 1.82430136e+01) ==> Suspected discontinuity encountered at r=1.41499910e+00 (|T^5| = 1.58410368e+01) ==> Suspected discontinuity encountered at r=1.42499910e+00 (|T^5| = 1.37861042e+01) ==> Suspected discontinuity encountered at r=1.43499910e+00 (|T^5| = 1.19573911e+01) ==> Suspected discontinuity encountered at r=1.44499910e+00 (|T^5| = 1.04369638e+01) ==> Suspected discontinuity encountered at r=1.45499910e+00 (|T^5| = 9.07842089e+00) ==> Suspected discontinuity encountered at r=1.46499910e+00 (|T^5| = 7.93456042e+00) ==> Suspected discontinuity encountered at r=1.47499910e+00 (|T^5| = 6.91255155e+00) ==> Suspected discontinuity encountered at r=1.48499910e+00 (|T^5| = 6.05484181e+00) ==> Suspected discontinuity encountered at r=1.49499910e+00 (|T^5| = 5.28819581e+00) ==> Suspected discontinuity encountered at r=1.50499910e+00 (|T^5| = 4.62850938e+00) ==> Suspected discontinuity encountered at r=1.51499910e+00 (|T^5| = 4.05756678e+00) ==> Suspected discontinuity encountered at r=1.52499910e+00 (|T^5| = 3.56864422e+00) ==> Suspected discontinuity encountered at r=1.53499910e+00 (|T^5| = 3.11100451e+00) ==> Suspected discontinuity encountered at r=1.54499910e+00 (|T^5| = 2.75171437e+00) ==> Suspected discontinuity encountered at r=1.55499910e+00 (|T^5| = 2.41412099e+00) ==> Suspected discontinuity encountered at r=1.56499910e+00 (|T^5| = 2.11810083e+00) ==> Suspected discontinuity encountered at r=1.57499910e+00 (|T^5| = 1.87336489e+00) ==> Suspected discontinuity encountered at r=1.58499910e+00 (|T^5| = 1.64684701e+00) ==> Suspected discontinuity encountered at r=1.59499910e+00 (|T^5| = 1.45398971e+00) ==> Suspected discontinuity encountered at r=1.60499910e+00 (|T^5| = 1.28240879e+00) ==> Suspected discontinuity encountered at r=1.61499910e+00 (|T^5| = 1.13492028e+00) ==> Suspected discontinuity encountered at r=1.62499910e+00 (|T^5| = 1.00255047e+00) ----------------------------------------------------------------------------------------------------- DIMER Bh--No ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.16999558e+00 -6.84043643e-01 33 66 none Cutoff separation: 1.12966000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.54972490e-04 ** NO ** 2nd-Deriv -2.19875045e-04 ** NO ** 3rd-Deriv 1.55553183e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.58500,11.29660] at 972 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhNo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhNo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhNo.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhNo.dat") ==> Suspected discontinuity encountered at r=1.60499779e+00 (|T^5| = 2.61921966e+00) ==> Suspected discontinuity encountered at r=1.61499779e+00 (|T^5| = 2.32101260e+00) ==> Suspected discontinuity encountered at r=1.62499779e+00 (|T^5| = 2.04522394e+00) ==> Suspected discontinuity encountered at r=1.63499779e+00 (|T^5| = 1.81528635e+00) ==> Suspected discontinuity encountered at r=1.64499779e+00 (|T^5| = 1.60263238e+00) ==> Suspected discontinuity encountered at r=1.65499779e+00 (|T^5| = 1.42152378e+00) ==> Suspected discontinuity encountered at r=1.66499779e+00 (|T^5| = 1.26727217e+00) ==> Suspected discontinuity encountered at r=1.67499779e+00 (|T^5| = 1.10900062e+00) ==> Suspected discontinuity encountered at r=1.68499779e+00 (|T^5| = 1.00207458e+00) ==> Suspected discontinuity encountered at r=1.12649978e+01 (|T^5| = 4.32074411e+00) ----------------------------------------------------------------------------------------------------- DIMER Bh--Np ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.31000028e+00 -3.41042867e+00 33 66 none Cutoff separation: 1.17955000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.69494627e-03 ** NO ** 2nd-Deriv -1.00545163e-03 ** NO ** 3rd-Deriv 6.81277265e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.65500,11.79550] at 1015 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhNp.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhNp.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhNp.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhNp.dat") ==> Suspected discontinuity encountered at r=1.67500014e+00 (|T^5| = 9.33699414e+00) ==> Suspected discontinuity encountered at r=1.68500014e+00 (|T^5| = 8.39423901e+00) ==> Suspected discontinuity encountered at r=1.69500014e+00 (|T^5| = 7.28635048e+00) ==> Suspected discontinuity encountered at r=1.70500014e+00 (|T^5| = 6.74033614e+00) ==> Suspected discontinuity encountered at r=1.71500014e+00 (|T^5| = 5.75430844e+00) ==> Suspected discontinuity encountered at r=1.72500014e+00 (|T^5| = 5.18486369e+00) ==> Suspected discontinuity encountered at r=1.73500014e+00 (|T^5| = 4.69186995e+00) ==> Suspected discontinuity encountered at r=1.74500014e+00 (|T^5| = 4.11578930e+00) ==> Suspected discontinuity encountered at r=1.75500014e+00 (|T^5| = 3.73035631e+00) ==> Suspected discontinuity encountered at r=1.76500014e+00 (|T^5| = 3.25593538e+00) ==> Suspected discontinuity encountered at r=1.77500014e+00 (|T^5| = 2.97899017e+00) ==> Suspected discontinuity encountered at r=1.78500014e+00 (|T^5| = 2.62014980e+00) ==> Suspected discontinuity encountered at r=1.79500014e+00 (|T^5| = 2.35998262e+00) ==> Suspected discontinuity encountered at r=1.80500014e+00 (|T^5| = 2.11840237e+00) ==> Suspected discontinuity encountered at r=1.81500014e+00 (|T^5| = 1.86621894e+00) ==> Suspected discontinuity encountered at r=1.82500014e+00 (|T^5| = 1.72200086e+00) ==> Suspected discontinuity encountered at r=1.83500014e+00 (|T^5| = 1.49114110e+00) ==> Suspected discontinuity encountered at r=1.84500014e+00 (|T^5| = 1.38398503e+00) ==> Suspected discontinuity encountered at r=1.85500014e+00 (|T^5| = 1.20668912e+00) ==> Suspected discontinuity encountered at r=1.86500014e+00 (|T^5| = 1.10920419e+00) ==> Suspected discontinuity encountered at r=1.17650001e+01 (|T^5| = 6.11118975e+00) ----------------------------------------------------------------------------------------------------- DIMER Bh--O ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.06999961e+00 -4.52100124e+00 31 62 none Cutoff separation: 7.37662499e+00 -2.02909790e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -2.02909790e-11 yes 1st-Deriv 3.59290411e-03 ** NO ** 2nd-Deriv -3.40803517e-03 ** NO ** 3rd-Deriv 3.69352126e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.03500,7.37662] at 635 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhO.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhO.dat") ==> Suspected discontinuity encountered at r=1.05499981e+00 (|T^5| = 1.46471651e+00) ==> Suspected discontinuity encountered at r=1.06499981e+00 (|T^5| = 1.23670354e+00) ==> Suspected discontinuity encountered at r=1.07499981e+00 (|T^5| = 1.04582795e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhO.dat") ==> Suspected discontinuity encountered at r=1.05499981e+00 (|T^5| = 2.49006262e+01) ==> Suspected discontinuity encountered at r=1.06499981e+00 (|T^5| = 2.08281884e+01) ==> Suspected discontinuity encountered at r=1.07499981e+00 (|T^5| = 1.74506731e+01) ==> Suspected discontinuity encountered at r=1.08499981e+00 (|T^5| = 1.46446985e+01) ==> Suspected discontinuity encountered at r=1.09499981e+00 (|T^5| = 1.23096788e+01) ==> Suspected discontinuity encountered at r=1.10499981e+00 (|T^5| = 1.03630882e+01) ==> Suspected discontinuity encountered at r=1.11499981e+00 (|T^5| = 8.73792760e+00) ==> Suspected discontinuity encountered at r=1.12499981e+00 (|T^5| = 7.37871051e+00) ==> Suspected discontinuity encountered at r=1.13499981e+00 (|T^5| = 6.24023081e+00) ==> Suspected discontinuity encountered at r=1.14499981e+00 (|T^5| = 5.28512555e+00) ==> Suspected discontinuity encountered at r=1.15499981e+00 (|T^5| = 4.48265049e+00) ==> Suspected discontinuity encountered at r=1.16499981e+00 (|T^5| = 3.80736340e+00) ==> Suspected discontinuity encountered at r=1.17499981e+00 (|T^5| = 3.23832440e+00) ==> Suspected discontinuity encountered at r=1.18499981e+00 (|T^5| = 2.75805496e+00) ==> Suspected discontinuity encountered at r=1.19499981e+00 (|T^5| = 2.35220508e+00) ==> Suspected discontinuity encountered at r=1.20499981e+00 (|T^5| = 2.00868211e+00) ==> Suspected discontinuity encountered at r=1.21499981e+00 (|T^5| = 1.71757930e+00) ==> Suspected discontinuity encountered at r=1.22499981e+00 (|T^5| = 1.47052970e+00) ==> Suspected discontinuity encountered at r=1.23499981e+00 (|T^5| = 1.26058224e+00) ==> Suspected discontinuity encountered at r=1.24499981e+00 (|T^5| = 1.08196377e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhO.dat") ==> Suspected discontinuity encountered at r=1.05499981e+00 (|T^5| = 4.46813928e+02) ==> Suspected discontinuity encountered at r=1.06499981e+00 (|T^5| = 3.70204885e+02) ==> Suspected discontinuity encountered at r=1.07499981e+00 (|T^5| = 3.07400133e+02) ==> Suspected discontinuity encountered at r=1.08499981e+00 (|T^5| = 2.55476298e+02) ==> Suspected discontinuity encountered at r=1.09499981e+00 (|T^5| = 2.12894831e+02) ==> Suspected discontinuity encountered at r=1.10499981e+00 (|T^5| = 1.77568081e+02) ==> Suspected discontinuity encountered at r=1.11499981e+00 (|T^5| = 1.48388177e+02) ==> Suspected discontinuity encountered at r=1.12499981e+00 (|T^5| = 1.24214819e+02) ==> Suspected discontinuity encountered at r=1.13499981e+00 (|T^5| = 1.04107348e+02) ==> Suspected discontinuity encountered at r=1.14499981e+00 (|T^5| = 8.74275421e+01) ==> Suspected discontinuity encountered at r=1.15499981e+00 (|T^5| = 7.35033053e+01) ==> Suspected discontinuity encountered at r=1.16499981e+00 (|T^5| = 6.18999805e+01) ==> Suspected discontinuity encountered at r=1.17499981e+00 (|T^5| = 5.21996682e+01) ==> Suspected discontinuity encountered at r=1.18499981e+00 (|T^5| = 4.40941866e+01) ==> Suspected discontinuity encountered at r=1.19499981e+00 (|T^5| = 3.72871618e+01) ==> Suspected discontinuity encountered at r=1.20499981e+00 (|T^5| = 3.15774999e+01) ==> Suspected discontinuity encountered at r=1.21499981e+00 (|T^5| = 2.67847712e+01) ==> Suspected discontinuity encountered at r=1.22499981e+00 (|T^5| = 2.27403813e+01) ==> Suspected discontinuity encountered at r=1.23499981e+00 (|T^5| = 1.93495521e+01) ==> Suspected discontinuity encountered at r=1.24499981e+00 (|T^5| = 1.64559651e+01) ==> Suspected discontinuity encountered at r=1.25499981e+00 (|T^5| = 1.40472876e+01) ==> Suspected discontinuity encountered at r=1.26499981e+00 (|T^5| = 1.19827759e+01) ==> Suspected discontinuity encountered at r=1.27499981e+00 (|T^5| = 1.02385669e+01) ==> Suspected discontinuity encountered at r=1.28499981e+00 (|T^5| = 8.76906649e+00) ==> Suspected discontinuity encountered at r=1.29499981e+00 (|T^5| = 7.50851002e+00) ==> Suspected discontinuity encountered at r=1.30499981e+00 (|T^5| = 6.43954855e+00) ==> Suspected discontinuity encountered at r=1.31499981e+00 (|T^5| = 5.52934145e+00) ==> Suspected discontinuity encountered at r=1.32499981e+00 (|T^5| = 4.76090752e+00) ==> Suspected discontinuity encountered at r=1.33499981e+00 (|T^5| = 4.08821530e+00) ==> Suspected discontinuity encountered at r=1.34499981e+00 (|T^5| = 3.52865942e+00) ==> Suspected discontinuity encountered at r=1.35499981e+00 (|T^5| = 3.04145945e+00) ==> Suspected discontinuity encountered at r=1.36499981e+00 (|T^5| = 2.62888756e+00) ==> Suspected discontinuity encountered at r=1.37499981e+00 (|T^5| = 2.26844700e+00) ==> Suspected discontinuity encountered at r=1.38499981e+00 (|T^5| = 1.96783735e+00) ==> Suspected discontinuity encountered at r=1.39499981e+00 (|T^5| = 1.70037219e+00) ==> Suspected discontinuity encountered at r=1.40499981e+00 (|T^5| = 1.47763457e+00) ==> Suspected discontinuity encountered at r=1.41499981e+00 (|T^5| = 1.28059398e+00) ==> Suspected discontinuity encountered at r=1.42499981e+00 (|T^5| = 1.11385611e+00) ==> Suspected discontinuity encountered at r=7.34499981e+00 (|T^5| = 7.30156141e+01) ----------------------------------------------------------------------------------------------------- DIMER Bh--Og ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.97999643e+00 -2.77752547e-01 34 68 none Cutoff separation: 1.06195000e+01 -5.78033444e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -5.78033444e-13 yes 1st-Deriv 1.53326558e-04 ** NO ** 2nd-Deriv -1.01025141e-04 ** NO ** 3rd-Deriv 7.60535760e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.49000,10.61950] at 913 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhOg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhOg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhOg.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhOg.dat") ==> Suspected discontinuity encountered at r=1.50999822e+00 (|T^5| = 1.70954281e+00) ==> Suspected discontinuity encountered at r=1.51999822e+00 (|T^5| = 1.50393933e+00) ==> Suspected discontinuity encountered at r=1.52999822e+00 (|T^5| = 1.31268376e+00) ==> Suspected discontinuity encountered at r=1.53999822e+00 (|T^5| = 1.16272327e+00) ==> Suspected discontinuity encountered at r=1.54999822e+00 (|T^5| = 1.01122409e+00) ----------------------------------------------------------------------------------------------------- DIMER Bh--Os ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.84999849e+00 -4.12248561e+00 34 68 none Cutoff separation: 1.01562500e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.37950456e-03 ** NO ** 2nd-Deriv -1.63935694e-03 ** NO ** 3rd-Deriv 1.29015668e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.42500,10.15625] at 874 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhOs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhOs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhOs.dat") ==> Suspected discontinuity encountered at r=1.44499924e+00 (|T^5| = 2.72920018e+00) ==> Suspected discontinuity encountered at r=1.45499924e+00 (|T^5| = 2.39486993e+00) ==> Suspected discontinuity encountered at r=1.46499924e+00 (|T^5| = 2.10337203e+00) ==> Suspected discontinuity encountered at r=1.47499924e+00 (|T^5| = 1.84902395e+00) ==> Suspected discontinuity encountered at r=1.48499924e+00 (|T^5| = 1.62678498e+00) ==> Suspected discontinuity encountered at r=1.49499924e+00 (|T^5| = 1.43251085e+00) ==> Suspected discontinuity encountered at r=1.50499924e+00 (|T^5| = 1.26250719e+00) ==> Suspected discontinuity encountered at r=1.51499924e+00 (|T^5| = 1.11358319e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhOs.dat") ==> Suspected discontinuity encountered at r=1.44499924e+00 (|T^5| = 3.57763448e+01) ==> Suspected discontinuity encountered at r=1.45499924e+00 (|T^5| = 3.12253371e+01) ==> Suspected discontinuity encountered at r=1.46499924e+00 (|T^5| = 2.71531593e+01) ==> Suspected discontinuity encountered at r=1.47499924e+00 (|T^5| = 2.38033204e+01) ==> Suspected discontinuity encountered at r=1.48499924e+00 (|T^5| = 2.07451926e+01) ==> Suspected discontinuity encountered at r=1.49499924e+00 (|T^5| = 1.81289197e+01) ==> Suspected discontinuity encountered at r=1.50499924e+00 (|T^5| = 1.59465034e+01) ==> Suspected discontinuity encountered at r=1.51499924e+00 (|T^5| = 1.38852124e+01) ==> Suspected discontinuity encountered at r=1.52499924e+00 (|T^5| = 1.22470969e+01) ==> Suspected discontinuity encountered at r=1.53499924e+00 (|T^5| = 1.07096970e+01) ==> Suspected discontinuity encountered at r=1.54499924e+00 (|T^5| = 9.42168565e+00) ==> Suspected discontinuity encountered at r=1.55499924e+00 (|T^5| = 8.29238992e+00) ==> Suspected discontinuity encountered at r=1.56499924e+00 (|T^5| = 7.27436629e+00) ==> Suspected discontinuity encountered at r=1.57499924e+00 (|T^5| = 6.43583335e+00) ==> Suspected discontinuity encountered at r=1.58499924e+00 (|T^5| = 5.63885744e+00) ==> Suspected discontinuity encountered at r=1.59499924e+00 (|T^5| = 5.00815593e+00) ==> Suspected discontinuity encountered at r=1.60499924e+00 (|T^5| = 4.39515322e+00) ==> Suspected discontinuity encountered at r=1.61499924e+00 (|T^5| = 3.89342262e+00) ==> Suspected discontinuity encountered at r=1.62499924e+00 (|T^5| = 3.44413618e+00) ==> Suspected discontinuity encountered at r=1.63499924e+00 (|T^5| = 3.04196714e+00) ==> Suspected discontinuity encountered at r=1.64499924e+00 (|T^5| = 2.69746956e+00) ==> Suspected discontinuity encountered at r=1.65499924e+00 (|T^5| = 2.38374713e+00) ==> Suspected discontinuity encountered at r=1.66499924e+00 (|T^5| = 2.12675595e+00) ==> Suspected discontinuity encountered at r=1.67499924e+00 (|T^5| = 1.87395585e+00) ==> Suspected discontinuity encountered at r=1.68499924e+00 (|T^5| = 1.66745784e+00) ==> Suspected discontinuity encountered at r=1.69499924e+00 (|T^5| = 1.47914951e+00) ==> Suspected discontinuity encountered at r=1.70499924e+00 (|T^5| = 1.34191722e+00) ==> Suspected discontinuity encountered at r=1.71499924e+00 (|T^5| = 1.15066656e+00) ==> Suspected discontinuity encountered at r=1.72499924e+00 (|T^5| = 1.05094351e+00) ==> Suspected discontinuity encountered at r=1.01249992e+01 (|T^5| = 2.54412585e+01) ----------------------------------------------------------------------------------------------------- DIMER Bh--P ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.47999571e+00 -4.47848369e+00 32 64 none Cutoff separation: 8.83769500e+00 -1.92460024e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.92460024e-12 yes 1st-Deriv 2.97068679e-03 ** NO ** 2nd-Deriv -2.35198206e-03 ** NO ** 3rd-Deriv 2.12759638e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.24000,8.83769] at 760 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhP.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhP.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhP.dat") ==> Suspected discontinuity encountered at r=1.25999785e+00 (|T^5| = 7.48293860e+00) ==> Suspected discontinuity encountered at r=1.26999785e+00 (|T^5| = 6.44235843e+00) ==> Suspected discontinuity encountered at r=1.27999785e+00 (|T^5| = 5.55303571e+00) ==> Suspected discontinuity encountered at r=1.28999785e+00 (|T^5| = 4.79191840e+00) ==> Suspected discontinuity encountered at r=1.29999785e+00 (|T^5| = 4.13984192e+00) ==> Suspected discontinuity encountered at r=1.30999785e+00 (|T^5| = 3.58047873e+00) ==> Suspected discontinuity encountered at r=1.31999785e+00 (|T^5| = 3.10011759e+00) ==> Suspected discontinuity encountered at r=1.32999785e+00 (|T^5| = 2.68708148e+00) ==> Suspected discontinuity encountered at r=1.33999785e+00 (|T^5| = 2.33158244e+00) ==> Suspected discontinuity encountered at r=1.34999785e+00 (|T^5| = 2.02522248e+00) ==> Suspected discontinuity encountered at r=1.35999785e+00 (|T^5| = 1.76094575e+00) ==> Suspected discontinuity encountered at r=1.36999785e+00 (|T^5| = 1.53270821e+00) ==> Suspected discontinuity encountered at r=1.37999785e+00 (|T^5| = 1.33542138e+00) ==> Suspected discontinuity encountered at r=1.38999785e+00 (|T^5| = 1.16462934e+00) ==> Suspected discontinuity encountered at r=1.39999785e+00 (|T^5| = 1.01671852e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhP.dat") ==> Suspected discontinuity encountered at r=1.25999785e+00 (|T^5| = 1.12519753e+02) ==> Suspected discontinuity encountered at r=1.26999785e+00 (|T^5| = 9.61053829e+01) ==> Suspected discontinuity encountered at r=1.27999785e+00 (|T^5| = 8.21353726e+01) ==> Suspected discontinuity encountered at r=1.28999785e+00 (|T^5| = 7.04037199e+01) ==> Suspected discontinuity encountered at r=1.29999785e+00 (|T^5| = 6.02906891e+01) ==> Suspected discontinuity encountered at r=1.30999785e+00 (|T^5| = 5.17962340e+01) ==> Suspected discontinuity encountered at r=1.31999785e+00 (|T^5| = 4.44995429e+01) ==> Suspected discontinuity encountered at r=1.32999785e+00 (|T^5| = 3.82491538e+01) ==> Suspected discontinuity encountered at r=1.33999785e+00 (|T^5| = 3.30040624e+01) ==> Suspected discontinuity encountered at r=1.34999785e+00 (|T^5| = 2.83835733e+01) ==> Suspected discontinuity encountered at r=1.35999785e+00 (|T^5| = 2.45645680e+01) ==> Suspected discontinuity encountered at r=1.36999785e+00 (|T^5| = 2.11880374e+01) ==> Suspected discontinuity encountered at r=1.37999785e+00 (|T^5| = 1.83350349e+01) ==> Suspected discontinuity encountered at r=1.38999785e+00 (|T^5| = 1.58676313e+01) ==> Suspected discontinuity encountered at r=1.39999785e+00 (|T^5| = 1.37894996e+01) ==> Suspected discontinuity encountered at r=1.40999785e+00 (|T^5| = 1.19170807e+01) ==> Suspected discontinuity encountered at r=1.41999785e+00 (|T^5| = 1.03802383e+01) ==> Suspected discontinuity encountered at r=1.42999785e+00 (|T^5| = 9.01356998e+00) ==> Suspected discontinuity encountered at r=1.43999785e+00 (|T^5| = 7.85264446e+00) ==> Suspected discontinuity encountered at r=1.44999785e+00 (|T^5| = 6.82448773e+00) ==> Suspected discontinuity encountered at r=1.45999785e+00 (|T^5| = 5.96873939e+00) ==> Suspected discontinuity encountered at r=1.46999785e+00 (|T^5| = 5.19638152e+00) ==> Suspected discontinuity encountered at r=1.47999785e+00 (|T^5| = 4.53879758e+00) ==> Suspected discontinuity encountered at r=1.48999785e+00 (|T^5| = 3.97765617e+00) ==> Suspected discontinuity encountered at r=1.49999785e+00 (|T^5| = 3.47307715e+00) ==> Suspected discontinuity encountered at r=1.50999785e+00 (|T^5| = 3.04184108e+00) ==> Suspected discontinuity encountered at r=1.51999785e+00 (|T^5| = 2.67116884e+00) ==> Suspected discontinuity encountered at r=1.52999785e+00 (|T^5| = 2.33730627e+00) ==> Suspected discontinuity encountered at r=1.53999785e+00 (|T^5| = 2.06176569e+00) ==> Suspected discontinuity encountered at r=1.54999785e+00 (|T^5| = 1.79749329e+00) ==> Suspected discontinuity encountered at r=1.55999785e+00 (|T^5| = 1.59855289e+00) ==> Suspected discontinuity encountered at r=1.56999785e+00 (|T^5| = 1.39129160e+00) ==> Suspected discontinuity encountered at r=1.57999785e+00 (|T^5| = 1.23658838e+00) ==> Suspected discontinuity encountered at r=1.58999785e+00 (|T^5| = 1.08526440e+00) ----------------------------------------------------------------------------------------------------- DIMER Bh--Pa ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.40999480e+00 -2.15937533e+00 33 66 none Cutoff separation: 1.21518500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.04170993e-03 ** NO ** 2nd-Deriv -5.99842411e-04 ** NO ** 3rd-Deriv 3.94478320e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.70500,12.15185] at 1045 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhPa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhPa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhPa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhPa.dat") ==> Suspected discontinuity encountered at r=1.72499740e+00 (|T^5| = 4.68144176e+00) ==> Suspected discontinuity encountered at r=1.73499740e+00 (|T^5| = 4.24542531e+00) ==> Suspected discontinuity encountered at r=1.74499740e+00 (|T^5| = 3.74489478e+00) ==> Suspected discontinuity encountered at r=1.75499740e+00 (|T^5| = 3.34304128e+00) ==> Suspected discontinuity encountered at r=1.76499740e+00 (|T^5| = 2.97779838e+00) ==> Suspected discontinuity encountered at r=1.77499740e+00 (|T^5| = 2.68248907e+00) ==> Suspected discontinuity encountered at r=1.78499740e+00 (|T^5| = 2.37133018e+00) ==> Suspected discontinuity encountered at r=1.79499740e+00 (|T^5| = 2.14181968e+00) ==> Suspected discontinuity encountered at r=1.80499740e+00 (|T^5| = 1.90249415e+00) ==> Suspected discontinuity encountered at r=1.81499740e+00 (|T^5| = 1.71712435e+00) ==> Suspected discontinuity encountered at r=1.82499740e+00 (|T^5| = 1.52068694e+00) ==> Suspected discontinuity encountered at r=1.83499740e+00 (|T^5| = 1.39198068e+00) ==> Suspected discontinuity encountered at r=1.84499740e+00 (|T^5| = 1.21661012e+00) ==> Suspected discontinuity encountered at r=1.85499740e+00 (|T^5| = 1.11343437e+00) ----------------------------------------------------------------------------------------------------- DIMER Bh--Pb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.86999515e+00 -1.85062732e+00 34 68 none Cutoff separation: 1.02275000e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.06074894e-03 ** NO ** 2nd-Deriv -7.25819771e-04 ** NO ** 3rd-Deriv 5.66947756e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.43500,10.22750] at 880 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhPb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhPb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhPb.dat") ==> Suspected discontinuity encountered at r=1.45499758e+00 (|T^5| = 1.16924912e+00) ==> Suspected discontinuity encountered at r=1.46499758e+00 (|T^5| = 1.02693927e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhPb.dat") ==> Suspected discontinuity encountered at r=1.45499758e+00 (|T^5| = 1.52404339e+01) ==> Suspected discontinuity encountered at r=1.46499758e+00 (|T^5| = 1.32544577e+01) ==> Suspected discontinuity encountered at r=1.47499758e+00 (|T^5| = 1.16273889e+01) ==> Suspected discontinuity encountered at r=1.48499758e+00 (|T^5| = 1.01234854e+01) ==> Suspected discontinuity encountered at r=1.49499758e+00 (|T^5| = 8.85468550e+00) ==> Suspected discontinuity encountered at r=1.50499758e+00 (|T^5| = 7.78124556e+00) ==> Suspected discontinuity encountered at r=1.51499758e+00 (|T^5| = 6.78909244e+00) ==> Suspected discontinuity encountered at r=1.52499758e+00 (|T^5| = 5.95803037e+00) ==> Suspected discontinuity encountered at r=1.53499758e+00 (|T^5| = 5.25982730e+00) ==> Suspected discontinuity encountered at r=1.54499758e+00 (|T^5| = 4.57025390e+00) ==> Suspected discontinuity encountered at r=1.55499758e+00 (|T^5| = 4.06294905e+00) ==> Suspected discontinuity encountered at r=1.56499758e+00 (|T^5| = 3.55691518e+00) ==> Suspected discontinuity encountered at r=1.57499758e+00 (|T^5| = 3.12733404e+00) ==> Suspected discontinuity encountered at r=1.58499758e+00 (|T^5| = 2.76663761e+00) ==> Suspected discontinuity encountered at r=1.59499758e+00 (|T^5| = 2.43428888e+00) ==> Suspected discontinuity encountered at r=1.60499758e+00 (|T^5| = 2.15392403e+00) ==> Suspected discontinuity encountered at r=1.61499758e+00 (|T^5| = 1.89746482e+00) ==> Suspected discontinuity encountered at r=1.62499758e+00 (|T^5| = 1.68158774e+00) ==> Suspected discontinuity encountered at r=1.63499758e+00 (|T^5| = 1.48410451e+00) ==> Suspected discontinuity encountered at r=1.64499758e+00 (|T^5| = 1.32105669e+00) ==> Suspected discontinuity encountered at r=1.65499758e+00 (|T^5| = 1.16092784e+00) ==> Suspected discontinuity encountered at r=1.66499758e+00 (|T^5| = 1.03685636e+00) ==> Suspected discontinuity encountered at r=1.01949976e+01 (|T^5| = 2.05273297e+01) ----------------------------------------------------------------------------------------------------- DIMER Bh--Pd ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.79999841e+00 -2.33797247e+00 34 68 none Cutoff separation: 9.97804500e+00 -3.39522290e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -3.39522290e-12 yes 1st-Deriv 1.37360309e-03 ** NO ** 2nd-Deriv -9.63234317e-04 ** NO ** 3rd-Deriv 7.71757267e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.40000,9.97804] at 858 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhPd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhPd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhPd.dat") ==> Suspected discontinuity encountered at r=1.41999921e+00 (|T^5| = 1.74194489e+00) ==> Suspected discontinuity encountered at r=1.42999921e+00 (|T^5| = 1.52510711e+00) ==> Suspected discontinuity encountered at r=1.43999921e+00 (|T^5| = 1.33642880e+00) ==> Suspected discontinuity encountered at r=1.44999921e+00 (|T^5| = 1.17221650e+00) ==> Suspected discontinuity encountered at r=1.45999921e+00 (|T^5| = 1.02907870e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhPd.dat") ==> Suspected discontinuity encountered at r=1.41999921e+00 (|T^5| = 2.32753354e+01) ==> Suspected discontinuity encountered at r=1.42999921e+00 (|T^5| = 2.01543088e+01) ==> Suspected discontinuity encountered at r=1.43999921e+00 (|T^5| = 1.76328581e+01) ==> Suspected discontinuity encountered at r=1.44999921e+00 (|T^5| = 1.52776264e+01) ==> Suspected discontinuity encountered at r=1.45999921e+00 (|T^5| = 1.33937861e+01) ==> Suspected discontinuity encountered at r=1.46999921e+00 (|T^5| = 1.16339716e+01) ==> Suspected discontinuity encountered at r=1.47999921e+00 (|T^5| = 1.01782703e+01) ==> Suspected discontinuity encountered at r=1.48999921e+00 (|T^5| = 8.92452778e+00) ==> Suspected discontinuity encountered at r=1.49999921e+00 (|T^5| = 7.76349124e+00) ==> Suspected discontinuity encountered at r=1.50999921e+00 (|T^5| = 6.84622729e+00) ==> Suspected discontinuity encountered at r=1.51999921e+00 (|T^5| = 5.96693991e+00) ==> Suspected discontinuity encountered at r=1.52999921e+00 (|T^5| = 5.25175967e+00) ==> Suspected discontinuity encountered at r=1.53999921e+00 (|T^5| = 4.61370525e+00) ==> Suspected discontinuity encountered at r=1.54999921e+00 (|T^5| = 4.04115399e+00) ==> Suspected discontinuity encountered at r=1.55999921e+00 (|T^5| = 3.57383683e+00) ==> Suspected discontinuity encountered at r=1.56999921e+00 (|T^5| = 3.12605150e+00) ==> Suspected discontinuity encountered at r=1.57999921e+00 (|T^5| = 2.76751770e+00) ==> Suspected discontinuity encountered at r=1.58999921e+00 (|T^5| = 2.44003891e+00) ==> Suspected discontinuity encountered at r=1.59999921e+00 (|T^5| = 2.14099340e+00) ==> Suspected discontinuity encountered at r=1.60999921e+00 (|T^5| = 1.90758404e+00) ==> Suspected discontinuity encountered at r=1.61999921e+00 (|T^5| = 1.67197043e+00) ==> Suspected discontinuity encountered at r=1.62999921e+00 (|T^5| = 1.48622549e+00) ==> Suspected discontinuity encountered at r=1.63999921e+00 (|T^5| = 1.31414902e+00) ==> Suspected discontinuity encountered at r=1.64999921e+00 (|T^5| = 1.16157604e+00) ==> Suspected discontinuity encountered at r=1.65999921e+00 (|T^5| = 1.03359219e+00) ----------------------------------------------------------------------------------------------------- DIMER Bh--Pm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.39999928e+00 -3.59490743e+00 33 66 none Cutoff separation: 1.21162000e+01 -4.64709217e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -4.64709217e-12 yes 1st-Deriv 1.73935802e-03 ** NO ** 2nd-Deriv -1.00447400e-03 ** NO ** 3rd-Deriv 6.62775572e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.70000,12.11620] at 1042 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhPm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhPm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhPm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhPm.dat") ==> Suspected discontinuity encountered at r=1.71999964e+00 (|T^5| = 7.81514385e+00) ==> Suspected discontinuity encountered at r=1.72999964e+00 (|T^5| = 7.27162764e+00) ==> Suspected discontinuity encountered at r=1.73999964e+00 (|T^5| = 6.32024263e+00) ==> Suspected discontinuity encountered at r=1.74999964e+00 (|T^5| = 5.75407382e+00) ==> Suspected discontinuity encountered at r=1.75999964e+00 (|T^5| = 5.03863119e+00) ==> Suspected discontinuity encountered at r=1.76999964e+00 (|T^5| = 4.52833628e+00) ==> Suspected discontinuity encountered at r=1.77999964e+00 (|T^5| = 4.10212409e+00) ==> Suspected discontinuity encountered at r=1.78999964e+00 (|T^5| = 3.55816037e+00) ==> Suspected discontinuity encountered at r=1.79999964e+00 (|T^5| = 3.30426652e+00) ==> Suspected discontinuity encountered at r=1.80999964e+00 (|T^5| = 2.85175769e+00) ==> Suspected discontinuity encountered at r=1.81999964e+00 (|T^5| = 2.64699050e+00) ==> Suspected discontinuity encountered at r=1.82999964e+00 (|T^5| = 2.29709713e+00) ==> Suspected discontinuity encountered at r=1.83999964e+00 (|T^5| = 2.10432484e+00) ==> Suspected discontinuity encountered at r=1.84999964e+00 (|T^5| = 1.88762649e+00) ==> Suspected discontinuity encountered at r=1.85999964e+00 (|T^5| = 1.66345754e+00) ==> Suspected discontinuity encountered at r=1.86999964e+00 (|T^5| = 1.53138080e+00) ==> Suspected discontinuity encountered at r=1.87999964e+00 (|T^5| = 1.35681376e+00) ==> Suspected discontinuity encountered at r=1.88999964e+00 (|T^5| = 1.22770629e+00) ==> Suspected discontinuity encountered at r=1.89999964e+00 (|T^5| = 1.09531573e+00) ----------------------------------------------------------------------------------------------------- DIMER Bh--Po ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.80999956e+00 -2.75200042e+00 34 68 none Cutoff separation: 1.00136850e+01 -9.81504418e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -9.81504418e-12 yes 1st-Deriv 1.61109771e-03 ** NO ** 2nd-Deriv -1.12575556e-03 ** NO ** 3rd-Deriv 8.98761411e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.40500,10.01368] at 861 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhPo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhPo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhPo.dat") ==> Suspected discontinuity encountered at r=1.42499978e+00 (|T^5| = 2.00220287e+00) ==> Suspected discontinuity encountered at r=1.43499978e+00 (|T^5| = 1.75379379e+00) ==> Suspected discontinuity encountered at r=1.44499978e+00 (|T^5| = 1.53750777e+00) ==> Suspected discontinuity encountered at r=1.45499978e+00 (|T^5| = 1.34920901e+00) ==> Suspected discontinuity encountered at r=1.46499978e+00 (|T^5| = 1.18496276e+00) ==> Suspected discontinuity encountered at r=1.47499978e+00 (|T^5| = 1.04167460e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhPo.dat") ==> Suspected discontinuity encountered at r=1.42499978e+00 (|T^5| = 2.66378863e+01) ==> Suspected discontinuity encountered at r=1.43499978e+00 (|T^5| = 2.31352391e+01) ==> Suspected discontinuity encountered at r=1.44499978e+00 (|T^5| = 2.01761108e+01) ==> Suspected discontinuity encountered at r=1.45499978e+00 (|T^5| = 1.75586536e+01) ==> Suspected discontinuity encountered at r=1.46499978e+00 (|T^5| = 1.53441149e+01) ==> Suspected discontinuity encountered at r=1.47499978e+00 (|T^5| = 1.33569729e+01) ==> Suspected discontinuity encountered at r=1.48499978e+00 (|T^5| = 1.17201665e+01) ==> Suspected discontinuity encountered at r=1.49499978e+00 (|T^5| = 1.02217656e+01) ==> Suspected discontinuity encountered at r=1.50499978e+00 (|T^5| = 8.94743076e+00) ==> Suspected discontinuity encountered at r=1.51499978e+00 (|T^5| = 7.85632439e+00) ==> Suspected discontinuity encountered at r=1.52499978e+00 (|T^5| = 6.88429175e+00) ==> Suspected discontinuity encountered at r=1.53499978e+00 (|T^5| = 6.03498732e+00) ==> Suspected discontinuity encountered at r=1.54499978e+00 (|T^5| = 5.31155675e+00) ==> Suspected discontinuity encountered at r=1.55499978e+00 (|T^5| = 4.66833516e+00) ==> Suspected discontinuity encountered at r=1.56499978e+00 (|T^5| = 4.09851088e+00) ==> Suspected discontinuity encountered at r=1.57499978e+00 (|T^5| = 3.62873620e+00) ==> Suspected discontinuity encountered at r=1.58499978e+00 (|T^5| = 3.17076805e+00) ==> Suspected discontinuity encountered at r=1.59499978e+00 (|T^5| = 2.82606114e+00) ==> Suspected discontinuity encountered at r=1.60499978e+00 (|T^5| = 2.47692145e+00) ==> Suspected discontinuity encountered at r=1.61499978e+00 (|T^5| = 2.19053248e+00) ==> Suspected discontinuity encountered at r=1.62499978e+00 (|T^5| = 1.93886689e+00) ==> Suspected discontinuity encountered at r=1.63499978e+00 (|T^5| = 1.71804238e+00) ==> Suspected discontinuity encountered at r=1.64499978e+00 (|T^5| = 1.51758814e+00) ==> Suspected discontinuity encountered at r=1.65499978e+00 (|T^5| = 1.34254644e+00) ==> Suspected discontinuity encountered at r=1.66499978e+00 (|T^5| = 1.19605656e+00) ==> Suspected discontinuity encountered at r=1.67499978e+00 (|T^5| = 1.06126739e+00) ----------------------------------------------------------------------------------------------------- DIMER Bh--Pr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.43999822e+00 -2.27618144e+00 33 67 none Cutoff separation: 1.22587500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.08849401e-03 ** NO ** 2nd-Deriv -6.21312903e-04 ** NO ** 3rd-Deriv 4.05039047e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.72000,12.25875] at 1054 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhPr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhPr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhPr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhPr.dat") ==> Suspected discontinuity encountered at r=1.73999911e+00 (|T^5| = 4.64648129e+00) ==> Suspected discontinuity encountered at r=1.74999911e+00 (|T^5| = 4.12792202e+00) ==> Suspected discontinuity encountered at r=1.75999911e+00 (|T^5| = 3.71119109e+00) ==> Suspected discontinuity encountered at r=1.76999911e+00 (|T^5| = 3.30631006e+00) ==> Suspected discontinuity encountered at r=1.77999911e+00 (|T^5| = 2.94704291e+00) ==> Suspected discontinuity encountered at r=1.78999911e+00 (|T^5| = 2.65050141e+00) ==> Suspected discontinuity encountered at r=1.79999911e+00 (|T^5| = 2.34208600e+00) ==> Suspected discontinuity encountered at r=1.80999911e+00 (|T^5| = 2.14332652e+00) ==> Suspected discontinuity encountered at r=1.81999911e+00 (|T^5| = 1.87633015e+00) ==> Suspected discontinuity encountered at r=1.82999911e+00 (|T^5| = 1.69908312e+00) ==> Suspected discontinuity encountered at r=1.83999911e+00 (|T^5| = 1.53527086e+00) ==> Suspected discontinuity encountered at r=1.84999911e+00 (|T^5| = 1.36135306e+00) ==> Suspected discontinuity encountered at r=1.85999911e+00 (|T^5| = 1.22313923e+00) ==> Suspected discontinuity encountered at r=1.86999911e+00 (|T^5| = 1.11043438e+00) ----------------------------------------------------------------------------------------------------- DIMER Bh--Pt ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.76999500e+00 -3.53832044e+00 32 64 none Cutoff separation: 9.87113999e+00 -1.50285132e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.50285132e-11 yes 1st-Deriv 2.10132513e-03 ** NO ** 2nd-Deriv -1.48950543e-03 ** NO ** 3rd-Deriv 1.20633805e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.38500,9.87114] at 849 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhPt.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhPt.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhPt.dat") ==> Suspected discontinuity encountered at r=1.40499750e+00 (|T^5| = 2.83282376e+00) ==> Suspected discontinuity encountered at r=1.41499750e+00 (|T^5| = 2.47660743e+00) ==> Suspected discontinuity encountered at r=1.42499750e+00 (|T^5| = 2.16729495e+00) ==> Suspected discontinuity encountered at r=1.43499750e+00 (|T^5| = 1.89828279e+00) ==> Suspected discontinuity encountered at r=1.44499750e+00 (|T^5| = 1.66429800e+00) ==> Suspected discontinuity encountered at r=1.45499750e+00 (|T^5| = 1.46037746e+00) ==> Suspected discontinuity encountered at r=1.46499750e+00 (|T^5| = 1.28265431e+00) ==> Suspected discontinuity encountered at r=1.47499750e+00 (|T^5| = 1.12748118e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhPt.dat") ==> Suspected discontinuity encountered at r=1.40499750e+00 (|T^5| = 3.81682556e+01) ==> Suspected discontinuity encountered at r=1.41499750e+00 (|T^5| = 3.32227209e+01) ==> Suspected discontinuity encountered at r=1.42499750e+00 (|T^5| = 2.87602442e+01) ==> Suspected discontinuity encountered at r=1.43499750e+00 (|T^5| = 2.50975537e+01) ==> Suspected discontinuity encountered at r=1.44499750e+00 (|T^5| = 2.18045211e+01) ==> Suspected discontinuity encountered at r=1.45499750e+00 (|T^5| = 1.90295511e+01) ==> Suspected discontinuity encountered at r=1.46499750e+00 (|T^5| = 1.66023445e+01) ==> Suspected discontinuity encountered at r=1.47499750e+00 (|T^5| = 1.44529065e+01) ==> Suspected discontinuity encountered at r=1.48499750e+00 (|T^5| = 1.26988374e+01) ==> Suspected discontinuity encountered at r=1.49499750e+00 (|T^5| = 1.10430554e+01) ==> Suspected discontinuity encountered at r=1.50499750e+00 (|T^5| = 9.71054949e+00) ==> Suspected discontinuity encountered at r=1.51499750e+00 (|T^5| = 8.48326964e+00) ==> Suspected discontinuity encountered at r=1.52499750e+00 (|T^5| = 7.46813259e+00) ==> Suspected discontinuity encountered at r=1.53499750e+00 (|T^5| = 6.51796904e+00) ==> Suspected discontinuity encountered at r=1.54499750e+00 (|T^5| = 5.75918248e+00) ==> Suspected discontinuity encountered at r=1.55499750e+00 (|T^5| = 5.04650951e+00) ==> Suspected discontinuity encountered at r=1.56499750e+00 (|T^5| = 4.44412562e+00) ==> Suspected discontinuity encountered at r=1.57499750e+00 (|T^5| = 3.91558545e+00) ==> Suspected discontinuity encountered at r=1.58499750e+00 (|T^5| = 3.45153304e+00) ==> Suspected discontinuity encountered at r=1.59499750e+00 (|T^5| = 3.03846531e+00) ==> Suspected discontinuity encountered at r=1.60499750e+00 (|T^5| = 2.68862479e+00) ==> Suspected discontinuity encountered at r=1.61499750e+00 (|T^5| = 2.37681287e+00) ==> Suspected discontinuity encountered at r=1.62499750e+00 (|T^5| = 2.09314626e+00) ==> Suspected discontinuity encountered at r=1.63499750e+00 (|T^5| = 1.85851219e+00) ==> Suspected discontinuity encountered at r=1.64499750e+00 (|T^5| = 1.64278082e+00) ==> Suspected discontinuity encountered at r=1.65499750e+00 (|T^5| = 1.45927714e+00) ==> Suspected discontinuity encountered at r=1.66499750e+00 (|T^5| = 1.28736373e+00) ==> Suspected discontinuity encountered at r=1.67499750e+00 (|T^5| = 1.15059582e+00) ==> Suspected discontinuity encountered at r=1.68499750e+00 (|T^5| = 1.01282119e+00) ----------------------------------------------------------------------------------------------------- DIMER Bh--Pu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.27999686e+00 -1.36746548e+00 33 66 none Cutoff separation: 1.16885500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 6.85844709e-04 ** NO ** 2nd-Deriv -4.10566440e-04 ** NO ** 3rd-Deriv 2.80765646e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.64000,11.68855] at 1005 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhPu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhPu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhPu.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhPu.dat") ==> Suspected discontinuity encountered at r=1.65999843e+00 (|T^5| = 4.04246312e+00) ==> Suspected discontinuity encountered at r=1.66999843e+00 (|T^5| = 3.56545811e+00) ==> Suspected discontinuity encountered at r=1.67999843e+00 (|T^5| = 3.18476958e+00) ==> Suspected discontinuity encountered at r=1.68999843e+00 (|T^5| = 2.81014887e+00) ==> Suspected discontinuity encountered at r=1.69999843e+00 (|T^5| = 2.49949977e+00) ==> Suspected discontinuity encountered at r=1.70999843e+00 (|T^5| = 2.28413982e+00) ==> Suspected discontinuity encountered at r=1.71999843e+00 (|T^5| = 1.91810944e+00) ==> Suspected discontinuity encountered at r=1.72999843e+00 (|T^5| = 1.79066809e+00) ==> Suspected discontinuity encountered at r=1.73999843e+00 (|T^5| = 1.58669275e+00) ==> Suspected discontinuity encountered at r=1.74999843e+00 (|T^5| = 1.39581348e+00) ==> Suspected discontinuity encountered at r=1.75999843e+00 (|T^5| = 1.25976541e+00) ==> Suspected discontinuity encountered at r=1.76999843e+00 (|T^5| = 1.11542762e+00) ==> Suspected discontinuity encountered at r=1.77999843e+00 (|T^5| = 1.01087082e+00) ----------------------------------------------------------------------------------------------------- DIMER Bh--Ra ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.61999623e+00 -2.61109983e+00 35 70 none Cutoff separation: 1.29002000e+01 -3.54146703e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -3.54146703e-12 yes 1st-Deriv 1.18656200e-03 ** NO ** 2nd-Deriv -6.43591265e-04 ** NO ** 3rd-Deriv 3.98848477e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.81000,12.90020] at 1110 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhRa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhRa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhRa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhRa.dat") ==> Suspected discontinuity encountered at r=1.82999811e+00 (|T^5| = 3.55229938e+00) ==> Suspected discontinuity encountered at r=1.83999811e+00 (|T^5| = 3.24153870e+00) ==> Suspected discontinuity encountered at r=1.84999811e+00 (|T^5| = 2.88198670e+00) ==> Suspected discontinuity encountered at r=1.85999811e+00 (|T^5| = 2.61145701e+00) ==> Suspected discontinuity encountered at r=1.86999811e+00 (|T^5| = 2.33615367e+00) ==> Suspected discontinuity encountered at r=1.87999811e+00 (|T^5| = 2.08888255e+00) ==> Suspected discontinuity encountered at r=1.88999811e+00 (|T^5| = 1.88876593e+00) ==> Suspected discontinuity encountered at r=1.89999811e+00 (|T^5| = 1.70899602e+00) ==> Suspected discontinuity encountered at r=1.90999811e+00 (|T^5| = 1.53099214e+00) ==> Suspected discontinuity encountered at r=1.91999811e+00 (|T^5| = 1.36170472e+00) ==> Suspected discontinuity encountered at r=1.92999811e+00 (|T^5| = 1.26693039e+00) ==> Suspected discontinuity encountered at r=1.93999811e+00 (|T^5| = 1.10448106e+00) ==> Suspected discontinuity encountered at r=1.94999811e+00 (|T^5| = 1.02570671e+00) ==> Suspected discontinuity encountered at r=1.28699981e+01 (|T^5| = 1.55593440e+00) ----------------------------------------------------------------------------------------------------- DIMER Bh--Rb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.60999509e+00 -1.36637928e+00 33 66 none Cutoff separation: 1.28645500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 6.22647051e-04 ** NO ** 2nd-Deriv -3.38669322e-04 ** NO ** 3rd-Deriv 2.10383755e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.80500,12.86455] at 1106 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhRb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhRb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhRb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhRb.dat") ==> Suspected discontinuity encountered at r=1.82499755e+00 (|T^5| = 1.91951408e+00) ==> Suspected discontinuity encountered at r=1.83499755e+00 (|T^5| = 1.72533426e+00) ==> Suspected discontinuity encountered at r=1.84499755e+00 (|T^5| = 1.54541842e+00) ==> Suspected discontinuity encountered at r=1.85499755e+00 (|T^5| = 1.38746567e+00) ==> Suspected discontinuity encountered at r=1.86499755e+00 (|T^5| = 1.25482648e+00) ==> Suspected discontinuity encountered at r=1.87499755e+00 (|T^5| = 1.10009673e+00) ==> Suspected discontinuity encountered at r=1.88499755e+00 (|T^5| = 1.03940789e+00) ----------------------------------------------------------------------------------------------------- DIMER Bh--Re ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.91999522e+00 -4.20681886e+00 34 68 none Cutoff separation: 1.04057000e+01 -7.23244641e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -7.23244641e-12 yes 1st-Deriv 2.36995939e-03 ** NO ** 2nd-Deriv -1.59362361e-03 ** NO ** 3rd-Deriv 1.22435876e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.46000,10.40570] at 895 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhRe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhRe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhRe.dat") ==> Suspected discontinuity encountered at r=1.47999761e+00 (|T^5| = 2.36817808e+00) ==> Suspected discontinuity encountered at r=1.48999761e+00 (|T^5| = 2.08439208e+00) ==> Suspected discontinuity encountered at r=1.49999761e+00 (|T^5| = 1.83625525e+00) ==> Suspected discontinuity encountered at r=1.50999761e+00 (|T^5| = 1.61905518e+00) ==> Suspected discontinuity encountered at r=1.51999761e+00 (|T^5| = 1.42864822e+00) ==> Suspected discontinuity encountered at r=1.52999761e+00 (|T^5| = 1.26171168e+00) ==> Suspected discontinuity encountered at r=1.53999761e+00 (|T^5| = 1.11518390e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhRe.dat") ==> Suspected discontinuity encountered at r=1.47999761e+00 (|T^5| = 3.02834702e+01) ==> Suspected discontinuity encountered at r=1.48999761e+00 (|T^5| = 2.65326094e+01) ==> Suspected discontinuity encountered at r=1.49999761e+00 (|T^5| = 2.31814845e+01) ==> Suspected discontinuity encountered at r=1.50999761e+00 (|T^5| = 2.03427368e+01) ==> Suspected discontinuity encountered at r=1.51999761e+00 (|T^5| = 1.77683053e+01) ==> Suspected discontinuity encountered at r=1.52999761e+00 (|T^5| = 1.56834360e+01) ==> Suspected discontinuity encountered at r=1.53999761e+00 (|T^5| = 1.36746818e+01) ==> Suspected discontinuity encountered at r=1.54999761e+00 (|T^5| = 1.20956023e+01) ==> Suspected discontinuity encountered at r=1.55999761e+00 (|T^5| = 1.05939470e+01) ==> Suspected discontinuity encountered at r=1.56999761e+00 (|T^5| = 9.34605171e+00) ==> Suspected discontinuity encountered at r=1.57999761e+00 (|T^5| = 8.21423947e+00) ==> Suspected discontinuity encountered at r=1.58999761e+00 (|T^5| = 7.27689668e+00) ==> Suspected discontinuity encountered at r=1.59999761e+00 (|T^5| = 6.39230798e+00) ==> Suspected discontinuity encountered at r=1.60999761e+00 (|T^5| = 5.64417032e+00) ==> Suspected discontinuity encountered at r=1.61999761e+00 (|T^5| = 5.01911244e+00) ==> Suspected discontinuity encountered at r=1.62999761e+00 (|T^5| = 4.39735979e+00) ==> Suspected discontinuity encountered at r=1.63999761e+00 (|T^5| = 3.92905847e+00) ==> Suspected discontinuity encountered at r=1.64999761e+00 (|T^5| = 3.44934266e+00) ==> Suspected discontinuity encountered at r=1.65999761e+00 (|T^5| = 3.08758806e+00) ==> Suspected discontinuity encountered at r=1.66999761e+00 (|T^5| = 2.71846666e+00) ==> Suspected discontinuity encountered at r=1.67999761e+00 (|T^5| = 2.40454184e+00) ==> Suspected discontinuity encountered at r=1.68999761e+00 (|T^5| = 2.17105667e+00) ==> Suspected discontinuity encountered at r=1.69999761e+00 (|T^5| = 1.88912358e+00) ==> Suspected discontinuity encountered at r=1.70999761e+00 (|T^5| = 1.73342588e+00) ==> Suspected discontinuity encountered at r=1.71999761e+00 (|T^5| = 1.47505530e+00) ==> Suspected discontinuity encountered at r=1.72999761e+00 (|T^5| = 1.35844023e+00) ==> Suspected discontinuity encountered at r=1.73999761e+00 (|T^5| = 1.20396684e+00) ==> Suspected discontinuity encountered at r=1.74999761e+00 (|T^5| = 1.07205739e+00) ----------------------------------------------------------------------------------------------------- DIMER Bh--Rf ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.97999643e+00 -3.47273694e+00 34 68 none Cutoff separation: 1.06195000e+01 -7.22714553e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -7.22714553e-12 yes 1st-Deriv 1.91704021e-03 ** NO ** 2nd-Deriv -1.26311619e-03 ** NO ** 3rd-Deriv 9.50896999e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.49000,10.61950] at 913 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhRf.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhRf.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhRf.dat") ==> Suspected discontinuity encountered at r=1.50999822e+00 (|T^5| = 1.70615325e+00) ==> Suspected discontinuity encountered at r=1.51999822e+00 (|T^5| = 1.50555934e+00) ==> Suspected discontinuity encountered at r=1.52999822e+00 (|T^5| = 1.32962517e+00) ==> Suspected discontinuity encountered at r=1.53999822e+00 (|T^5| = 1.17522965e+00) ==> Suspected discontinuity encountered at r=1.54999822e+00 (|T^5| = 1.03952516e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhRf.dat") ==> Suspected discontinuity encountered at r=1.50999822e+00 (|T^5| = 2.13665659e+01) ==> Suspected discontinuity encountered at r=1.51999822e+00 (|T^5| = 1.88120260e+01) ==> Suspected discontinuity encountered at r=1.52999822e+00 (|T^5| = 1.64084440e+01) ==> Suspected discontinuity encountered at r=1.53999822e+00 (|T^5| = 1.45364692e+01) ==> Suspected discontinuity encountered at r=1.54999822e+00 (|T^5| = 1.26464117e+01) ==> Suspected discontinuity encountered at r=1.55999822e+00 (|T^5| = 1.12147699e+01) ==> Suspected discontinuity encountered at r=1.56999822e+00 (|T^5| = 9.83964761e+00) ==> Suspected discontinuity encountered at r=1.57999822e+00 (|T^5| = 8.65699179e+00) ==> Suspected discontinuity encountered at r=1.58999822e+00 (|T^5| = 7.66004852e+00) ==> Suspected discontinuity encountered at r=1.59999822e+00 (|T^5| = 6.73540390e+00) ==> Suspected discontinuity encountered at r=1.60999822e+00 (|T^5| = 5.96951423e+00) ==> Suspected discontinuity encountered at r=1.61999822e+00 (|T^5| = 5.25821285e+00) ==> Suspected discontinuity encountered at r=1.62999822e+00 (|T^5| = 4.66317957e+00) ==> Suspected discontinuity encountered at r=1.63999822e+00 (|T^5| = 4.11335549e+00) ==> Suspected discontinuity encountered at r=1.64999822e+00 (|T^5| = 3.66673127e+00) ==> Suspected discontinuity encountered at r=1.65999822e+00 (|T^5| = 3.22059509e+00) ==> Suspected discontinuity encountered at r=1.66999822e+00 (|T^5| = 2.88211122e+00) ==> Suspected discontinuity encountered at r=1.67999822e+00 (|T^5| = 2.54287563e+00) ==> Suspected discontinuity encountered at r=1.68999822e+00 (|T^5| = 2.26518098e+00) ==> Suspected discontinuity encountered at r=1.69999822e+00 (|T^5| = 2.00780943e+00) ==> Suspected discontinuity encountered at r=1.70999822e+00 (|T^5| = 1.82506538e+00) ==> Suspected discontinuity encountered at r=1.71999822e+00 (|T^5| = 1.54528266e+00) ==> Suspected discontinuity encountered at r=1.72999822e+00 (|T^5| = 1.44215431e+00) ==> Suspected discontinuity encountered at r=1.73999822e+00 (|T^5| = 1.26583597e+00) ==> Suspected discontinuity encountered at r=1.74999822e+00 (|T^5| = 1.12136679e+00) ==> Suspected discontinuity encountered at r=1.75999822e+00 (|T^5| = 1.01654740e+00) ----------------------------------------------------------------------------------------------------- DIMER Bh--Rg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.61999479e+00 -2.87645440e+00 32 64 none Cutoff separation: 9.33659999e+00 -9.34929781e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -9.34929781e-12 yes 1st-Deriv 1.80605988e-03 ** NO ** 2nd-Deriv -1.35350399e-03 ** NO ** 3rd-Deriv 1.15895084e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.31000,9.33660] at 803 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhRg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhRg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhRg.dat") ==> Suspected discontinuity encountered at r=1.32999739e+00 (|T^5| = 3.33700063e+00) ==> Suspected discontinuity encountered at r=1.33999739e+00 (|T^5| = 2.89549037e+00) ==> Suspected discontinuity encountered at r=1.34999739e+00 (|T^5| = 2.51514727e+00) ==> Suspected discontinuity encountered at r=1.35999739e+00 (|T^5| = 2.18692882e+00) ==> Suspected discontinuity encountered at r=1.36999739e+00 (|T^5| = 1.90352906e+00) ==> Suspected discontinuity encountered at r=1.37999739e+00 (|T^5| = 1.65852847e+00) ==> Suspected discontinuity encountered at r=1.38999739e+00 (|T^5| = 1.44646583e+00) ==> Suspected discontinuity encountered at r=1.39999739e+00 (|T^5| = 1.26275897e+00) ==> Suspected discontinuity encountered at r=1.40999739e+00 (|T^5| = 1.10344384e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhRg.dat") ==> Suspected discontinuity encountered at r=1.32999739e+00 (|T^5| = 4.75275745e+01) ==> Suspected discontinuity encountered at r=1.33999739e+00 (|T^5| = 4.09384841e+01) ==> Suspected discontinuity encountered at r=1.34999739e+00 (|T^5| = 3.53056889e+01) ==> Suspected discontinuity encountered at r=1.35999739e+00 (|T^5| = 3.04457709e+01) ==> Suspected discontinuity encountered at r=1.36999739e+00 (|T^5| = 2.63400274e+01) ==> Suspected discontinuity encountered at r=1.37999739e+00 (|T^5| = 2.27671169e+01) ==> Suspected discontinuity encountered at r=1.38999739e+00 (|T^5| = 1.97029430e+01) ==> Suspected discontinuity encountered at r=1.39999739e+00 (|T^5| = 1.71199767e+01) ==> Suspected discontinuity encountered at r=1.40999739e+00 (|T^5| = 1.47939855e+01) ==> Suspected discontinuity encountered at r=1.41999739e+00 (|T^5| = 1.29073118e+01) ==> Suspected discontinuity encountered at r=1.42999739e+00 (|T^5| = 1.11788911e+01) ==> Suspected discontinuity encountered at r=1.43999739e+00 (|T^5| = 9.75948489e+00) ==> Suspected discontinuity encountered at r=1.44999739e+00 (|T^5| = 8.47725131e+00) ==> Suspected discontinuity encountered at r=1.45999739e+00 (|T^5| = 7.40051770e+00) ==> Suspected discontinuity encountered at r=1.46999739e+00 (|T^5| = 6.46911228e+00) ==> Suspected discontinuity encountered at r=1.47999739e+00 (|T^5| = 5.62790092e+00) ==> Suspected discontinuity encountered at r=1.48999739e+00 (|T^5| = 4.94621242e+00) ==> Suspected discontinuity encountered at r=1.49999739e+00 (|T^5| = 4.30415888e+00) ==> Suspected discontinuity encountered at r=1.50999739e+00 (|T^5| = 3.78783810e+00) ==> Suspected discontinuity encountered at r=1.51999739e+00 (|T^5| = 3.31230760e+00) ==> Suspected discontinuity encountered at r=1.52999739e+00 (|T^5| = 2.90846514e+00) ==> Suspected discontinuity encountered at r=1.53999739e+00 (|T^5| = 2.55159667e+00) ==> Suspected discontinuity encountered at r=1.54999739e+00 (|T^5| = 2.24387176e+00) ==> Suspected discontinuity encountered at r=1.55999739e+00 (|T^5| = 1.97595181e+00) ==> Suspected discontinuity encountered at r=1.56999739e+00 (|T^5| = 1.73703355e+00) ==> Suspected discontinuity encountered at r=1.57999739e+00 (|T^5| = 1.52856373e+00) ==> Suspected discontinuity encountered at r=1.58999739e+00 (|T^5| = 1.35242223e+00) ==> Suspected discontinuity encountered at r=1.59999739e+00 (|T^5| = 1.18931080e+00) ==> Suspected discontinuity encountered at r=1.60999739e+00 (|T^5| = 1.05089086e+00) ----------------------------------------------------------------------------------------------------- DIMER Bh--Rh ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.82999622e+00 -3.09711252e+00 34 68 none Cutoff separation: 1.00849500e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.80031742e-03 ** NO ** 2nd-Deriv -1.24912165e-03 ** NO ** 3rd-Deriv 9.89902528e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.41500,10.08495] at 867 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhRh.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhRh.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhRh.dat") ==> Suspected discontinuity encountered at r=1.43499811e+00 (|T^5| = 2.14908960e+00) ==> Suspected discontinuity encountered at r=1.44499811e+00 (|T^5| = 1.88418592e+00) ==> Suspected discontinuity encountered at r=1.45499811e+00 (|T^5| = 1.65331524e+00) ==> Suspected discontinuity encountered at r=1.46499811e+00 (|T^5| = 1.45214017e+00) ==> Suspected discontinuity encountered at r=1.47499811e+00 (|T^5| = 1.27646733e+00) ==> Suspected discontinuity encountered at r=1.48499811e+00 (|T^5| = 1.12311015e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhRh.dat") ==> Suspected discontinuity encountered at r=1.43499811e+00 (|T^5| = 2.83191896e+01) ==> Suspected discontinuity encountered at r=1.44499811e+00 (|T^5| = 2.47160487e+01) ==> Suspected discontinuity encountered at r=1.45499811e+00 (|T^5| = 2.15300093e+01) ==> Suspected discontinuity encountered at r=1.46499811e+00 (|T^5| = 1.87947482e+01) ==> Suspected discontinuity encountered at r=1.47499811e+00 (|T^5| = 1.63726717e+01) ==> Suspected discontinuity encountered at r=1.48499811e+00 (|T^5| = 1.43643523e+01) ==> Suspected discontinuity encountered at r=1.49499811e+00 (|T^5| = 1.25245092e+01) ==> Suspected discontinuity encountered at r=1.50499811e+00 (|T^5| = 1.09536639e+01) ==> Suspected discontinuity encountered at r=1.51499811e+00 (|T^5| = 9.64625602e+00) ==> Suspected discontinuity encountered at r=1.52499811e+00 (|T^5| = 8.42004938e+00) ==> Suspected discontinuity encountered at r=1.53499811e+00 (|T^5| = 7.40644583e+00) ==> Suspected discontinuity encountered at r=1.54499811e+00 (|T^5| = 6.50417683e+00) ==> Suspected discontinuity encountered at r=1.55499811e+00 (|T^5| = 5.71642733e+00) ==> Suspected discontinuity encountered at r=1.56499811e+00 (|T^5| = 5.03567558e+00) ==> Suspected discontinuity encountered at r=1.57499811e+00 (|T^5| = 4.42568436e+00) ==> Suspected discontinuity encountered at r=1.58499811e+00 (|T^5| = 3.91010141e+00) ==> Suspected discontinuity encountered at r=1.59499811e+00 (|T^5| = 3.44821625e+00) ==> Suspected discontinuity encountered at r=1.60499811e+00 (|T^5| = 3.03418748e+00) ==> Suspected discontinuity encountered at r=1.61499811e+00 (|T^5| = 2.69066019e+00) ==> Suspected discontinuity encountered at r=1.62499811e+00 (|T^5| = 2.37729628e+00) ==> Suspected discontinuity encountered at r=1.63499811e+00 (|T^5| = 2.09821975e+00) ==> Suspected discontinuity encountered at r=1.64499811e+00 (|T^5| = 1.86271947e+00) ==> Suspected discontinuity encountered at r=1.65499811e+00 (|T^5| = 1.64929413e+00) ==> Suspected discontinuity encountered at r=1.66499811e+00 (|T^5| = 1.46346014e+00) ==> Suspected discontinuity encountered at r=1.67499811e+00 (|T^5| = 1.29345608e+00) ==> Suspected discontinuity encountered at r=1.68499811e+00 (|T^5| = 1.15730342e+00) ==> Suspected discontinuity encountered at r=1.69499811e+00 (|T^5| = 1.01333153e+00) ----------------------------------------------------------------------------------------------------- DIMER Bh--Rn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.90999970e+00 -2.92776739e-01 34 68 none Cutoff separation: 1.03700500e+01 -5.99790291e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -5.99790291e-13 yes 1st-Deriv 1.65509008e-04 ** NO ** 2nd-Deriv -1.11675250e-04 ** NO ** 3rd-Deriv 8.60934909e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.45500,10.37005] at 892 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhRn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhRn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhRn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhRn.dat") ==> Suspected discontinuity encountered at r=1.47499985e+00 (|T^5| = 2.16755838e+00) ==> Suspected discontinuity encountered at r=1.48499985e+00 (|T^5| = 1.89051552e+00) ==> Suspected discontinuity encountered at r=1.49499985e+00 (|T^5| = 1.66060106e+00) ==> Suspected discontinuity encountered at r=1.50499985e+00 (|T^5| = 1.44519986e+00) ==> Suspected discontinuity encountered at r=1.51499985e+00 (|T^5| = 1.27331594e+00) ==> Suspected discontinuity encountered at r=1.52499985e+00 (|T^5| = 1.11312059e+00) ----------------------------------------------------------------------------------------------------- DIMER Bh--Ru ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.86999515e+00 -2.79668743e+00 34 68 none Cutoff separation: 1.02275000e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.60301494e-03 ** NO ** 2nd-Deriv -1.09686646e-03 ** NO ** 3rd-Deriv 8.56777400e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.43500,10.22750] at 880 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhRu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhRu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhRu.dat") ==> Suspected discontinuity encountered at r=1.45499758e+00 (|T^5| = 1.76697965e+00) ==> Suspected discontinuity encountered at r=1.46499758e+00 (|T^5| = 1.55192599e+00) ==> Suspected discontinuity encountered at r=1.47499758e+00 (|T^5| = 1.36422113e+00) ==> Suspected discontinuity encountered at r=1.48499758e+00 (|T^5| = 1.20028108e+00) ==> Suspected discontinuity encountered at r=1.49499758e+00 (|T^5| = 1.05694320e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhRu.dat") ==> Suspected discontinuity encountered at r=1.45499758e+00 (|T^5| = 2.30355272e+01) ==> Suspected discontinuity encountered at r=1.46499758e+00 (|T^5| = 2.00305050e+01) ==> Suspected discontinuity encountered at r=1.47499758e+00 (|T^5| = 1.75695199e+01) ==> Suspected discontinuity encountered at r=1.48499758e+00 (|T^5| = 1.53024352e+01) ==> Suspected discontinuity encountered at r=1.49499758e+00 (|T^5| = 1.33750326e+01) ==> Suspected discontinuity encountered at r=1.50499758e+00 (|T^5| = 1.17655654e+01) ==> Suspected discontinuity encountered at r=1.51499758e+00 (|T^5| = 1.02544454e+01) ==> Suspected discontinuity encountered at r=1.52499758e+00 (|T^5| = 9.00980216e+00) ==> Suspected discontinuity encountered at r=1.53499758e+00 (|T^5| = 7.94184625e+00) ==> Suspected discontinuity encountered at r=1.54499758e+00 (|T^5| = 6.91224855e+00) ==> Suspected discontinuity encountered at r=1.55499758e+00 (|T^5| = 6.13634837e+00) ==> Suspected discontinuity encountered at r=1.56499758e+00 (|T^5| = 5.37752250e+00) ==> Suspected discontinuity encountered at r=1.57499758e+00 (|T^5| = 4.72455177e+00) ==> Suspected discontinuity encountered at r=1.58499758e+00 (|T^5| = 4.18237667e+00) ==> Suspected discontinuity encountered at r=1.59499758e+00 (|T^5| = 3.67652436e+00) ==> Suspected discontinuity encountered at r=1.60499758e+00 (|T^5| = 3.25843750e+00) ==> Suspected discontinuity encountered at r=1.61499758e+00 (|T^5| = 2.86365954e+00) ==> Suspected discontinuity encountered at r=1.62499758e+00 (|T^5| = 2.54425416e+00) ==> Suspected discontinuity encountered at r=1.63499758e+00 (|T^5| = 2.24070993e+00) ==> Suspected discontinuity encountered at r=1.64499758e+00 (|T^5| = 1.99775034e+00) ==> Suspected discontinuity encountered at r=1.65499758e+00 (|T^5| = 1.75433973e+00) ==> Suspected discontinuity encountered at r=1.66499758e+00 (|T^5| = 1.56549079e+00) ==> Suspected discontinuity encountered at r=1.67499758e+00 (|T^5| = 1.38789327e+00) ==> Suspected discontinuity encountered at r=1.68499758e+00 (|T^5| = 1.23112284e+00) ==> Suspected discontinuity encountered at r=1.69499758e+00 (|T^5| = 1.08626028e+00) ==> Suspected discontinuity encountered at r=1.01949976e+01 (|T^5| = 3.10211161e+01) ----------------------------------------------------------------------------------------------------- DIMER Bh--S ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.45999905e+00 -4.17378293e+00 32 64 none Cutoff separation: 8.76642501e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.79109663e-03 ** NO ** 2nd-Deriv -2.22782747e-03 ** NO ** 3rd-Deriv 2.03014182e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.23000,8.76643] at 754 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhS.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhS.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhS.dat") ==> Suspected discontinuity encountered at r=1.24999952e+00 (|T^5| = 7.35861371e+00) ==> Suspected discontinuity encountered at r=1.25999952e+00 (|T^5| = 6.32767781e+00) ==> Suspected discontinuity encountered at r=1.26999952e+00 (|T^5| = 5.44787569e+00) ==> Suspected discontinuity encountered at r=1.27999952e+00 (|T^5| = 4.69572205e+00) ==> Suspected discontinuity encountered at r=1.28999952e+00 (|T^5| = 4.05213844e+00) ==> Suspected discontinuity encountered at r=1.29999952e+00 (|T^5| = 3.50071635e+00) ==> Suspected discontinuity encountered at r=1.30999952e+00 (|T^5| = 3.02772393e+00) ==> Suspected discontinuity encountered at r=1.31999952e+00 (|T^5| = 2.62148266e+00) ==> Suspected discontinuity encountered at r=1.32999952e+00 (|T^5| = 2.27223184e+00) ==> Suspected discontinuity encountered at r=1.33999952e+00 (|T^5| = 1.97160413e+00) ==> Suspected discontinuity encountered at r=1.34999952e+00 (|T^5| = 1.71253623e+00) ==> Suspected discontinuity encountered at r=1.35999952e+00 (|T^5| = 1.48907035e+00) ==> Suspected discontinuity encountered at r=1.36999952e+00 (|T^5| = 1.29607027e+00) ==> Suspected discontinuity encountered at r=1.37999952e+00 (|T^5| = 1.12919876e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhS.dat") ==> Suspected discontinuity encountered at r=1.24999952e+00 (|T^5| = 1.11477466e+02) ==> Suspected discontinuity encountered at r=1.25999952e+00 (|T^5| = 9.51397757e+01) ==> Suspected discontinuity encountered at r=1.26999952e+00 (|T^5| = 8.12505341e+01) ==> Suspected discontinuity encountered at r=1.27999952e+00 (|T^5| = 6.94835023e+01) ==> Suspected discontinuity encountered at r=1.28999952e+00 (|T^5| = 5.94900703e+01) ==> Suspected discontinuity encountered at r=1.29999952e+00 (|T^5| = 5.10373040e+01) ==> Suspected discontinuity encountered at r=1.30999952e+00 (|T^5| = 4.37823990e+01) ==> Suspected discontinuity encountered at r=1.31999952e+00 (|T^5| = 3.76034620e+01) ==> Suspected discontinuity encountered at r=1.32999952e+00 (|T^5| = 3.23887953e+01) ==> Suspected discontinuity encountered at r=1.33999952e+00 (|T^5| = 2.78655617e+01) ==> Suspected discontinuity encountered at r=1.34999952e+00 (|T^5| = 2.40313602e+01) ==> Suspected discontinuity encountered at r=1.35999952e+00 (|T^5| = 2.07677255e+01) ==> Suspected discontinuity encountered at r=1.36999952e+00 (|T^5| = 1.79010580e+01) ==> Suspected discontinuity encountered at r=1.37999952e+00 (|T^5| = 1.55211607e+01) ==> Suspected discontinuity encountered at r=1.38999952e+00 (|T^5| = 1.34241507e+01) ==> Suspected discontinuity encountered at r=1.39999952e+00 (|T^5| = 1.16289200e+01) ==> Suspected discontinuity encountered at r=1.40999952e+00 (|T^5| = 1.01070564e+01) ==> Suspected discontinuity encountered at r=1.41999952e+00 (|T^5| = 8.76889765e+00) ==> Suspected discontinuity encountered at r=1.42999952e+00 (|T^5| = 7.62186841e+00) ==> Suspected discontinuity encountered at r=1.43999952e+00 (|T^5| = 6.63256140e+00) ==> Suspected discontinuity encountered at r=1.44999952e+00 (|T^5| = 5.78601750e+00) ==> Suspected discontinuity encountered at r=1.45999952e+00 (|T^5| = 5.03235879e+00) ==> Suspected discontinuity encountered at r=1.46999952e+00 (|T^5| = 4.40196375e+00) ==> Suspected discontinuity encountered at r=1.47999952e+00 (|T^5| = 3.84054478e+00) ==> Suspected discontinuity encountered at r=1.48999952e+00 (|T^5| = 3.35328062e+00) ==> Suspected discontinuity encountered at r=1.49999952e+00 (|T^5| = 2.94666953e+00) ==> Suspected discontinuity encountered at r=1.50999952e+00 (|T^5| = 2.56754803e+00) ==> Suspected discontinuity encountered at r=1.51999952e+00 (|T^5| = 2.25862500e+00) ==> Suspected discontinuity encountered at r=1.52999952e+00 (|T^5| = 1.97952187e+00) ==> Suspected discontinuity encountered at r=1.53999952e+00 (|T^5| = 1.73797550e+00) ==> Suspected discontinuity encountered at r=1.54999952e+00 (|T^5| = 1.52677639e+00) ==> Suspected discontinuity encountered at r=1.55999952e+00 (|T^5| = 1.34496523e+00) ==> Suspected discontinuity encountered at r=1.56999952e+00 (|T^5| = 1.18208684e+00) ==> Suspected discontinuity encountered at r=1.57999952e+00 (|T^5| = 1.04037785e+00) ----------------------------------------------------------------------------------------------------- DIMER Bh--Sb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.79999841e+00 -3.50900310e+00 34 68 none Cutoff separation: 9.97804500e+00 -5.09580399e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -5.09580399e-12 yes 1st-Deriv 2.06160575e-03 ** NO ** 2nd-Deriv -1.44569376e-03 ** NO ** 3rd-Deriv 1.15831074e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.40000,9.97804] at 858 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhSb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhSb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhSb.dat") ==> Suspected discontinuity encountered at r=1.41999921e+00 (|T^5| = 2.61444438e+00) ==> Suspected discontinuity encountered at r=1.42999921e+00 (|T^5| = 2.28899504e+00) ==> Suspected discontinuity encountered at r=1.43999921e+00 (|T^5| = 2.00580416e+00) ==> Suspected discontinuity encountered at r=1.44999921e+00 (|T^5| = 1.75935899e+00) ==> Suspected discontinuity encountered at r=1.45999921e+00 (|T^5| = 1.54451542e+00) ==> Suspected discontinuity encountered at r=1.46999921e+00 (|T^5| = 1.35710555e+00) ==> Suspected discontinuity encountered at r=1.47999921e+00 (|T^5| = 1.19350231e+00) ==> Suspected discontinuity encountered at r=1.48999921e+00 (|T^5| = 1.05052125e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhSb.dat") ==> Suspected discontinuity encountered at r=1.41999921e+00 (|T^5| = 3.49247020e+01) ==> Suspected discontinuity encountered at r=1.42999921e+00 (|T^5| = 3.02552335e+01) ==> Suspected discontinuity encountered at r=1.43999921e+00 (|T^5| = 2.64618651e+01) ==> Suspected discontinuity encountered at r=1.44999921e+00 (|T^5| = 2.29304908e+01) ==> Suspected discontinuity encountered at r=1.45999921e+00 (|T^5| = 2.01010458e+01) ==> Suspected discontinuity encountered at r=1.46999921e+00 (|T^5| = 1.74635306e+01) ==> Suspected discontinuity encountered at r=1.47999921e+00 (|T^5| = 1.52739534e+01) ==> Suspected discontinuity encountered at r=1.48999921e+00 (|T^5| = 1.33973527e+01) ==> Suspected discontinuity encountered at r=1.49999921e+00 (|T^5| = 1.16496396e+01) ==> Suspected discontinuity encountered at r=1.50999921e+00 (|T^5| = 1.02741704e+01) ==> Suspected discontinuity encountered at r=1.51999921e+00 (|T^5| = 8.96052908e+00) ==> Suspected discontinuity encountered at r=1.52999921e+00 (|T^5| = 7.87703236e+00) ==> Suspected discontinuity encountered at r=1.53999921e+00 (|T^5| = 6.92843468e+00) ==> Suspected discontinuity encountered at r=1.54999921e+00 (|T^5| = 6.06219010e+00) ==> Suspected discontinuity encountered at r=1.55999921e+00 (|T^5| = 5.36560842e+00) ==> Suspected discontinuity encountered at r=1.56999921e+00 (|T^5| = 4.69169611e+00) ==> Suspected discontinuity encountered at r=1.57999921e+00 (|T^5| = 4.15414231e+00) ==> Suspected discontinuity encountered at r=1.58999921e+00 (|T^5| = 3.66023647e+00) ==> Suspected discontinuity encountered at r=1.59999921e+00 (|T^5| = 3.21558521e+00) ==> Suspected discontinuity encountered at r=1.60999921e+00 (|T^5| = 2.86194101e+00) ==> Suspected discontinuity encountered at r=1.61999921e+00 (|T^5| = 2.50983262e+00) ==> Suspected discontinuity encountered at r=1.62999921e+00 (|T^5| = 2.22971410e+00) ==> Suspected discontinuity encountered at r=1.63999921e+00 (|T^5| = 1.97372211e+00) ==> Suspected discontinuity encountered at r=1.64999921e+00 (|T^5| = 1.74251123e+00) ==> Suspected discontinuity encountered at r=1.65999921e+00 (|T^5| = 1.55143491e+00) ==> Suspected discontinuity encountered at r=1.66999921e+00 (|T^5| = 1.36981052e+00) ==> Suspected discontinuity encountered at r=1.67999921e+00 (|T^5| = 1.22190337e+00) ==> Suspected discontinuity encountered at r=1.68999921e+00 (|T^5| = 1.07763044e+00) ----------------------------------------------------------------------------------------------------- DIMER Bh--Sc ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.10999999e+00 -2.56550369e+00 33 67 none Cutoff separation: 1.10827500e+01 -5.58109418e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -5.58109418e-12 yes 1st-Deriv 1.35704912e-03 ** NO ** 2nd-Deriv -8.56769855e-04 ** NO ** 3rd-Deriv 6.18031881e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.55500,11.08275] at 953 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhSc.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhSc.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhSc.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhSc.dat") ==> Suspected discontinuity encountered at r=1.57500000e+00 (|T^5| = 1.13977346e+01) ==> Suspected discontinuity encountered at r=1.58500000e+00 (|T^5| = 1.00182085e+01) ==> Suspected discontinuity encountered at r=1.59500000e+00 (|T^5| = 8.89837278e+00) ==> Suspected discontinuity encountered at r=1.60500000e+00 (|T^5| = 7.77372148e+00) ==> Suspected discontinuity encountered at r=1.61500000e+00 (|T^5| = 6.94491686e+00) ==> Suspected discontinuity encountered at r=1.62500000e+00 (|T^5| = 6.07987734e+00) ==> Suspected discontinuity encountered at r=1.63500000e+00 (|T^5| = 5.43262194e+00) ==> Suspected discontinuity encountered at r=1.64500000e+00 (|T^5| = 4.75648225e+00) ==> Suspected discontinuity encountered at r=1.65500000e+00 (|T^5| = 4.26811827e+00) ==> Suspected discontinuity encountered at r=1.66500000e+00 (|T^5| = 3.73015276e+00) ==> Suspected discontinuity encountered at r=1.67500000e+00 (|T^5| = 3.36802577e+00) ==> Suspected discontinuity encountered at r=1.68500000e+00 (|T^5| = 2.93673188e+00) ==> Suspected discontinuity encountered at r=1.69500000e+00 (|T^5| = 2.63614975e+00) ==> Suspected discontinuity encountered at r=1.70500000e+00 (|T^5| = 2.37013903e+00) ==> Suspected discontinuity encountered at r=1.71500000e+00 (|T^5| = 2.06559326e+00) ==> Suspected discontinuity encountered at r=1.72500000e+00 (|T^5| = 1.83375807e+00) ==> Suspected discontinuity encountered at r=1.73500000e+00 (|T^5| = 1.68778875e+00) ==> Suspected discontinuity encountered at r=1.74500000e+00 (|T^5| = 1.44323425e+00) ==> Suspected discontinuity encountered at r=1.75500000e+00 (|T^5| = 1.33907416e+00) ==> Suspected discontinuity encountered at r=1.76500000e+00 (|T^5| = 1.16508478e+00) ==> Suspected discontinuity encountered at r=1.77500000e+00 (|T^5| = 1.04648019e+00) ----------------------------------------------------------------------------------------------------- DIMER Bh--Se ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.60999926e+00 -3.67466937e+00 32 64 none Cutoff separation: 9.30096500e+00 -1.51018391e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.51018391e-12 yes 1st-Deriv 2.31610299e-03 ** NO ** 2nd-Deriv -1.74239254e-03 ** NO ** 3rd-Deriv 1.49765661e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.30500,9.30096] at 800 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhSe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhSe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhSe.dat") ==> Suspected discontinuity encountered at r=1.32499963e+00 (|T^5| = 4.37278807e+00) ==> Suspected discontinuity encountered at r=1.33499963e+00 (|T^5| = 3.79229580e+00) ==> Suspected discontinuity encountered at r=1.34499963e+00 (|T^5| = 3.29228108e+00) ==> Suspected discontinuity encountered at r=1.35499963e+00 (|T^5| = 2.86132793e+00) ==> Suspected discontinuity encountered at r=1.36499963e+00 (|T^5| = 2.48915876e+00) ==> Suspected discontinuity encountered at r=1.37499963e+00 (|T^5| = 2.16773636e+00) ==> Suspected discontinuity encountered at r=1.38499963e+00 (|T^5| = 1.88963319e+00) ==> Suspected discontinuity encountered at r=1.39499963e+00 (|T^5| = 1.64883204e+00) ==> Suspected discontinuity encountered at r=1.40499963e+00 (|T^5| = 1.44012332e+00) ==> Suspected discontinuity encountered at r=1.41499963e+00 (|T^5| = 1.25903989e+00) ==> Suspected discontinuity encountered at r=1.42499963e+00 (|T^5| = 1.10174248e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhSe.dat") ==> Suspected discontinuity encountered at r=1.32499963e+00 (|T^5| = 6.25040205e+01) ==> Suspected discontinuity encountered at r=1.33499963e+00 (|T^5| = 5.38229831e+01) ==> Suspected discontinuity encountered at r=1.34499963e+00 (|T^5| = 4.63750982e+01) ==> Suspected discontinuity encountered at r=1.35499963e+00 (|T^5| = 4.00053278e+01) ==> Suspected discontinuity encountered at r=1.36499963e+00 (|T^5| = 3.45351664e+01) ==> Suspected discontinuity encountered at r=1.37499963e+00 (|T^5| = 2.98851777e+01) ==> Suspected discontinuity encountered at r=1.38499963e+00 (|T^5| = 2.58432812e+01) ==> Suspected discontinuity encountered at r=1.39499963e+00 (|T^5| = 2.24001697e+01) ==> Suspected discontinuity encountered at r=1.40499963e+00 (|T^5| = 1.94146551e+01) ==> Suspected discontinuity encountered at r=1.41499963e+00 (|T^5| = 1.68723600e+01) ==> Suspected discontinuity encountered at r=1.42499963e+00 (|T^5| = 1.46290202e+01) ==> Suspected discontinuity encountered at r=1.43499963e+00 (|T^5| = 1.27740642e+01) ==> Suspected discontinuity encountered at r=1.44499963e+00 (|T^5| = 1.10687431e+01) ==> Suspected discontinuity encountered at r=1.45499963e+00 (|T^5| = 9.68682310e+00) ==> Suspected discontinuity encountered at r=1.46499963e+00 (|T^5| = 8.42411095e+00) ==> Suspected discontinuity encountered at r=1.47499963e+00 (|T^5| = 7.37305818e+00) ==> Suspected discontinuity encountered at r=1.48499963e+00 (|T^5| = 6.43187586e+00) ==> Suspected discontinuity encountered at r=1.49499963e+00 (|T^5| = 5.62150789e+00) ==> Suspected discontinuity encountered at r=1.50499963e+00 (|T^5| = 4.94426375e+00) ==> Suspected discontinuity encountered at r=1.51499963e+00 (|T^5| = 4.30673321e+00) ==> Suspected discontinuity encountered at r=1.52499963e+00 (|T^5| = 3.79265600e+00) ==> Suspected discontinuity encountered at r=1.53499963e+00 (|T^5| = 3.32046196e+00) ==> Suspected discontinuity encountered at r=1.54499963e+00 (|T^5| = 2.92160971e+00) ==> Suspected discontinuity encountered at r=1.55499963e+00 (|T^5| = 2.57151129e+00) ==> Suspected discontinuity encountered at r=1.56499963e+00 (|T^5| = 2.25204115e+00) ==> Suspected discontinuity encountered at r=1.57499963e+00 (|T^5| = 1.99813777e+00) ==> Suspected discontinuity encountered at r=1.58499963e+00 (|T^5| = 1.74442752e+00) ==> Suspected discontinuity encountered at r=1.59499963e+00 (|T^5| = 1.55484711e+00) ==> Suspected discontinuity encountered at r=1.60499963e+00 (|T^5| = 1.36120860e+00) ==> Suspected discontinuity encountered at r=1.61499963e+00 (|T^5| = 1.20665110e+00) ==> Suspected discontinuity encountered at r=1.62499963e+00 (|T^5| = 1.06745804e+00) ----------------------------------------------------------------------------------------------------- DIMER Bh--Sg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.83999735e+00 -4.96285782e+00 34 68 none Cutoff separation: 1.01206000e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.87467615e-03 ** NO ** 2nd-Deriv -1.98747748e-03 ** NO ** 3rd-Deriv 1.56966146e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.42000,10.12060] at 871 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhSg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhSg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhSg.dat") ==> Suspected discontinuity encountered at r=1.43999868e+00 (|T^5| = 3.36352726e+00) ==> Suspected discontinuity encountered at r=1.44999868e+00 (|T^5| = 2.95026136e+00) ==> Suspected discontinuity encountered at r=1.45999868e+00 (|T^5| = 2.58999777e+00) ==> Suspected discontinuity encountered at r=1.46999868e+00 (|T^5| = 2.27577099e+00) ==> Suspected discontinuity encountered at r=1.47999868e+00 (|T^5| = 2.00138978e+00) ==> Suspected discontinuity encountered at r=1.48999868e+00 (|T^5| = 1.76165971e+00) ==> Suspected discontinuity encountered at r=1.49999868e+00 (|T^5| = 1.55185747e+00) ==> Suspected discontinuity encountered at r=1.50999868e+00 (|T^5| = 1.36835085e+00) ==> Suspected discontinuity encountered at r=1.51999868e+00 (|T^5| = 1.20735846e+00) ==> Suspected discontinuity encountered at r=1.52999868e+00 (|T^5| = 1.06633646e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhSg.dat") ==> Suspected discontinuity encountered at r=1.43999868e+00 (|T^5| = 4.42629729e+01) ==> Suspected discontinuity encountered at r=1.44999868e+00 (|T^5| = 3.85511253e+01) ==> Suspected discontinuity encountered at r=1.45999868e+00 (|T^5| = 3.36502585e+01) ==> Suspected discontinuity encountered at r=1.46999868e+00 (|T^5| = 2.93019683e+01) ==> Suspected discontinuity encountered at r=1.47999868e+00 (|T^5| = 2.56195990e+01) ==> Suspected discontinuity encountered at r=1.48999868e+00 (|T^5| = 2.24341934e+01) ==> Suspected discontinuity encountered at r=1.49999868e+00 (|T^5| = 1.95805594e+01) ==> Suspected discontinuity encountered at r=1.50999868e+00 (|T^5| = 1.71920210e+01) ==> Suspected discontinuity encountered at r=1.51999868e+00 (|T^5| = 1.50355654e+01) ==> Suspected discontinuity encountered at r=1.52999868e+00 (|T^5| = 1.32243845e+01) ==> Suspected discontinuity encountered at r=1.53999868e+00 (|T^5| = 1.16015901e+01) ==> Suspected discontinuity encountered at r=1.54999868e+00 (|T^5| = 1.01625837e+01) ==> Suspected discontinuity encountered at r=1.55999868e+00 (|T^5| = 9.01466864e+00) ==> Suspected discontinuity encountered at r=1.56999868e+00 (|T^5| = 7.85283412e+00) ==> Suspected discontinuity encountered at r=1.57999868e+00 (|T^5| = 6.98004617e+00) ==> Suspected discontinuity encountered at r=1.58999868e+00 (|T^5| = 6.11175231e+00) ==> Suspected discontinuity encountered at r=1.59999868e+00 (|T^5| = 5.43054028e+00) ==> Suspected discontinuity encountered at r=1.60999868e+00 (|T^5| = 4.76719127e+00) ==> Suspected discontinuity encountered at r=1.61999868e+00 (|T^5| = 4.22007336e+00) ==> Suspected discontinuity encountered at r=1.62999868e+00 (|T^5| = 3.74449314e+00) ==> Suspected discontinuity encountered at r=1.63999868e+00 (|T^5| = 3.30107469e+00) ==> Suspected discontinuity encountered at r=1.64999868e+00 (|T^5| = 2.93023476e+00) ==> Suspected discontinuity encountered at r=1.65999868e+00 (|T^5| = 2.59230831e+00) ==> Suspected discontinuity encountered at r=1.66999868e+00 (|T^5| = 2.30240248e+00) ==> Suspected discontinuity encountered at r=1.67999868e+00 (|T^5| = 2.05209923e+00) ==> Suspected discontinuity encountered at r=1.68999868e+00 (|T^5| = 1.80351689e+00) ==> Suspected discontinuity encountered at r=1.69999868e+00 (|T^5| = 1.61737426e+00) ==> Suspected discontinuity encountered at r=1.70999868e+00 (|T^5| = 1.45643273e+00) ==> Suspected discontinuity encountered at r=1.71999868e+00 (|T^5| = 1.24971960e+00) ==> Suspected discontinuity encountered at r=1.72999868e+00 (|T^5| = 1.14743653e+00) ==> Suspected discontinuity encountered at r=1.73999868e+00 (|T^5| = 1.01668659e+00) ==> Suspected discontinuity encountered at r=1.00899987e+01 (|T^5| = 1.47901136e+01) ----------------------------------------------------------------------------------------------------- DIMER Bh--Si ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.52000026e+00 -3.55754239e+00 32 64 none Cutoff separation: 8.98024000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.32236851e-03 ** NO ** 2nd-Deriv -1.80974101e-03 ** NO ** 3rd-Deriv 1.61013565e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.26000,8.98024] at 773 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhSi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhSi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhSi.dat") ==> Suspected discontinuity encountered at r=1.28000013e+00 (|T^5| = 5.34522102e+00) ==> Suspected discontinuity encountered at r=1.29000013e+00 (|T^5| = 4.61266427e+00) ==> Suspected discontinuity encountered at r=1.30000013e+00 (|T^5| = 3.98496195e+00) ==> Suspected discontinuity encountered at r=1.31000013e+00 (|T^5| = 3.44660354e+00) ==> Suspected discontinuity encountered at r=1.32000013e+00 (|T^5| = 2.98411457e+00) ==> Suspected discontinuity encountered at r=1.33000013e+00 (|T^5| = 2.58666447e+00) ==> Suspected discontinuity encountered at r=1.34000013e+00 (|T^5| = 2.24436371e+00) ==> Suspected discontinuity encountered at r=1.35000013e+00 (|T^5| = 1.94954070e+00) ==> Suspected discontinuity encountered at r=1.36000013e+00 (|T^5| = 1.69511562e+00) ==> Suspected discontinuity encountered at r=1.37000013e+00 (|T^5| = 1.47544021e+00) ==> Suspected discontinuity encountered at r=1.38000013e+00 (|T^5| = 1.28550255e+00) ==> Suspected discontinuity encountered at r=1.39000013e+00 (|T^5| = 1.12113594e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhSi.dat") ==> Suspected discontinuity encountered at r=1.28000013e+00 (|T^5| = 7.90964516e+01) ==> Suspected discontinuity encountered at r=1.29000013e+00 (|T^5| = 6.77550053e+01) ==> Suspected discontinuity encountered at r=1.30000013e+00 (|T^5| = 5.80455776e+01) ==> Suspected discontinuity encountered at r=1.31000013e+00 (|T^5| = 4.98315879e+01) ==> Suspected discontinuity encountered at r=1.32000013e+00 (|T^5| = 4.28572964e+01) ==> Suspected discontinuity encountered at r=1.33000013e+00 (|T^5| = 3.68154766e+01) ==> Suspected discontinuity encountered at r=1.34000013e+00 (|T^5| = 3.17447272e+01) ==> Suspected discontinuity encountered at r=1.35000013e+00 (|T^5| = 2.73595868e+01) ==> Suspected discontinuity encountered at r=1.36000013e+00 (|T^5| = 2.36183711e+01) ==> Suspected discontinuity encountered at r=1.37000013e+00 (|T^5| = 2.03940291e+01) ==> Suspected discontinuity encountered at r=1.38000013e+00 (|T^5| = 1.76597325e+01) ==> Suspected discontinuity encountered at r=1.39000013e+00 (|T^5| = 1.52929613e+01) ==> Suspected discontinuity encountered at r=1.40000013e+00 (|T^5| = 1.32224625e+01) ==> Suspected discontinuity encountered at r=1.41000013e+00 (|T^5| = 1.15223664e+01) ==> Suspected discontinuity encountered at r=1.42000013e+00 (|T^5| = 9.95796963e+00) ==> Suspected discontinuity encountered at r=1.43000013e+00 (|T^5| = 8.70321408e+00) ==> Suspected discontinuity encountered at r=1.44000013e+00 (|T^5| = 7.53410297e+00) ==> Suspected discontinuity encountered at r=1.45000013e+00 (|T^5| = 6.58783444e+00) ==> Suspected discontinuity encountered at r=1.46000013e+00 (|T^5| = 5.73844444e+00) ==> Suspected discontinuity encountered at r=1.47000013e+00 (|T^5| = 5.00035314e+00) ==> Suspected discontinuity encountered at r=1.48000013e+00 (|T^5| = 4.37169629e+00) ==> Suspected discontinuity encountered at r=1.49000013e+00 (|T^5| = 3.83327745e+00) ==> Suspected discontinuity encountered at r=1.50000013e+00 (|T^5| = 3.33382858e+00) ==> Suspected discontinuity encountered at r=1.51000013e+00 (|T^5| = 2.93800979e+00) ==> Suspected discontinuity encountered at r=1.52000013e+00 (|T^5| = 2.56322278e+00) ==> Suspected discontinuity encountered at r=1.53000013e+00 (|T^5| = 2.25734593e+00) ==> Suspected discontinuity encountered at r=1.54000013e+00 (|T^5| = 1.97724013e+00) ==> Suspected discontinuity encountered at r=1.55000013e+00 (|T^5| = 1.73942515e+00) ==> Suspected discontinuity encountered at r=1.56000013e+00 (|T^5| = 1.53035339e+00) ==> Suspected discontinuity encountered at r=1.57000013e+00 (|T^5| = 1.34436617e+00) ==> Suspected discontinuity encountered at r=1.58000013e+00 (|T^5| = 1.18828211e+00) ==> Suspected discontinuity encountered at r=1.59000013e+00 (|T^5| = 1.04689521e+00) ==> Suspected discontinuity encountered at r=8.95000013e+00 (|T^5| = 5.42381921e+00) ----------------------------------------------------------------------------------------------------- DIMER Bh--Sm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.38999814e+00 -1.44143519e+00 33 66 none Cutoff separation: 1.20805500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 6.99484701e-04 ** NO ** 2nd-Deriv -4.05146413e-04 ** NO ** 3rd-Deriv 2.68048092e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.69500,12.08055] at 1039 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhSm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhSm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhSm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhSm.dat") ==> Suspected discontinuity encountered at r=1.71499907e+00 (|T^5| = 3.24647067e+00) ==> Suspected discontinuity encountered at r=1.72499907e+00 (|T^5| = 2.94518147e+00) ==> Suspected discontinuity encountered at r=1.73499907e+00 (|T^5| = 2.60483527e+00) ==> Suspected discontinuity encountered at r=1.74499907e+00 (|T^5| = 2.34202703e+00) ==> Suspected discontinuity encountered at r=1.75499907e+00 (|T^5| = 2.07740737e+00) ==> Suspected discontinuity encountered at r=1.76499907e+00 (|T^5| = 1.86983703e+00) ==> Suspected discontinuity encountered at r=1.77499907e+00 (|T^5| = 1.63458548e+00) ==> Suspected discontinuity encountered at r=1.78499907e+00 (|T^5| = 1.50694341e+00) ==> Suspected discontinuity encountered at r=1.79499907e+00 (|T^5| = 1.31078697e+00) ==> Suspected discontinuity encountered at r=1.80499907e+00 (|T^5| = 1.20052855e+00) ==> Suspected discontinuity encountered at r=1.81499907e+00 (|T^5| = 1.04795728e+00) ----------------------------------------------------------------------------------------------------- DIMER Bh--Sn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.79999841e+00 -2.75275368e+00 34 68 none Cutoff separation: 9.97804500e+00 -3.99757180e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -3.99757180e-12 yes 1st-Deriv 1.61729490e-03 ** NO ** 2nd-Deriv -1.13412234e-03 ** NO ** 3rd-Deriv 9.08675221e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.40000,9.97804] at 858 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhSn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhSn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhSn.dat") ==> Suspected discontinuity encountered at r=1.41999921e+00 (|T^5| = 2.05099059e+00) ==> Suspected discontinuity encountered at r=1.42999921e+00 (|T^5| = 1.79567329e+00) ==> Suspected discontinuity encountered at r=1.43999921e+00 (|T^5| = 1.57352406e+00) ==> Suspected discontinuity encountered at r=1.44999921e+00 (|T^5| = 1.38018368e+00) ==> Suspected discontinuity encountered at r=1.45999921e+00 (|T^5| = 1.21164946e+00) ==> Suspected discontinuity encountered at r=1.46999921e+00 (|T^5| = 1.06462327e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhSn.dat") ==> Suspected discontinuity encountered at r=1.41999921e+00 (|T^5| = 2.73933792e+01) ==> Suspected discontinuity encountered at r=1.42999921e+00 (|T^5| = 2.37385204e+01) ==> Suspected discontinuity encountered at r=1.43999921e+00 (|T^5| = 2.07590750e+01) ==> Suspected discontinuity encountered at r=1.44999921e+00 (|T^5| = 1.79862884e+01) ==> Suspected discontinuity encountered at r=1.45999921e+00 (|T^5| = 1.57700473e+01) ==> Suspected discontinuity encountered at r=1.46999921e+00 (|T^5| = 1.36999347e+01) ==> Suspected discontinuity encountered at r=1.47999921e+00 (|T^5| = 1.19822485e+01) ==> Suspected discontinuity encountered at r=1.48999921e+00 (|T^5| = 1.05086842e+01) ==> Suspected discontinuity encountered at r=1.49999921e+00 (|T^5| = 9.14206211e+00) ==> Suspected discontinuity encountered at r=1.50999921e+00 (|T^5| = 8.05659937e+00) ==> Suspected discontinuity encountered at r=1.51999921e+00 (|T^5| = 7.03148650e+00) ==> Suspected discontinuity encountered at r=1.52999921e+00 (|T^5| = 6.17720921e+00) ==> Suspected discontinuity encountered at r=1.53999921e+00 (|T^5| = 5.43774979e+00) ==> Suspected discontinuity encountered at r=1.54999921e+00 (|T^5| = 4.75462031e+00) ==> Suspected discontinuity encountered at r=1.55999921e+00 (|T^5| = 4.20881385e+00) ==> Suspected discontinuity encountered at r=1.56999921e+00 (|T^5| = 3.68097219e+00) ==> Suspected discontinuity encountered at r=1.57999921e+00 (|T^5| = 3.25899724e+00) ==> Suspected discontinuity encountered at r=1.58999921e+00 (|T^5| = 2.87066088e+00) ==> Suspected discontinuity encountered at r=1.59999921e+00 (|T^5| = 2.52448872e+00) ==> Suspected discontinuity encountered at r=1.60999921e+00 (|T^5| = 2.24188954e+00) ==> Suspected discontinuity encountered at r=1.61999921e+00 (|T^5| = 1.97194460e+00) ==> Suspected discontinuity encountered at r=1.62999921e+00 (|T^5| = 1.74837922e+00) ==> Suspected discontinuity encountered at r=1.63999921e+00 (|T^5| = 1.54676156e+00) ==> Suspected discontinuity encountered at r=1.64999921e+00 (|T^5| = 1.36914901e+00) ==> Suspected discontinuity encountered at r=1.65999921e+00 (|T^5| = 1.21596194e+00) ==> Suspected discontinuity encountered at r=1.66999921e+00 (|T^5| = 1.07471208e+00) ----------------------------------------------------------------------------------------------------- DIMER Bh--Sr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.36000034e+00 -7.30723374e-01 33 66 none Cutoff separation: 1.19736500e+01 -9.92097572e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -9.92097572e-13 yes 1st-Deriv 3.57763785e-04 ** NO ** 2nd-Deriv -2.09067229e-04 ** NO ** 3rd-Deriv 1.39589786e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.68000,11.97365] at 1030 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhSr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhSr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhSr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhSr.dat") ==> Suspected discontinuity encountered at r=1.70000017e+00 (|T^5| = 1.78817613e+00) ==> Suspected discontinuity encountered at r=1.71000017e+00 (|T^5| = 1.61895712e+00) ==> Suspected discontinuity encountered at r=1.72000017e+00 (|T^5| = 1.37753739e+00) ==> Suspected discontinuity encountered at r=1.73000017e+00 (|T^5| = 1.28047728e+00) ==> Suspected discontinuity encountered at r=1.74000017e+00 (|T^5| = 1.11851916e+00) ==> Suspected discontinuity encountered at r=1.75000017e+00 (|T^5| = 1.01087935e+00) ==> Suspected discontinuity encountered at r=1.19400002e+01 (|T^5| = 1.91776084e+00) ----------------------------------------------------------------------------------------------------- DIMER Bh--Ta ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.10999998e+00 -3.99522768e+00 33 66 none Cutoff separation: 1.10827500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.11331553e-03 ** NO ** 2nd-Deriv -1.33426364e-03 ** NO ** 3rd-Deriv 9.62191666e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.55500,11.08275] at 953 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhTa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhTa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhTa.dat") ==> Suspected discontinuity encountered at r=1.57499999e+00 (|T^5| = 1.47447281e+00) ==> Suspected discontinuity encountered at r=1.58499999e+00 (|T^5| = 1.30790431e+00) ==> Suspected discontinuity encountered at r=1.59499999e+00 (|T^5| = 1.16086267e+00) ==> Suspected discontinuity encountered at r=1.60499999e+00 (|T^5| = 1.03123239e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhTa.dat") ==> Suspected discontinuity encountered at r=1.57499999e+00 (|T^5| = 1.76667847e+01) ==> Suspected discontinuity encountered at r=1.58499999e+00 (|T^5| = 1.57206748e+01) ==> Suspected discontinuity encountered at r=1.59499999e+00 (|T^5| = 1.37366044e+01) ==> Suspected discontinuity encountered at r=1.60499999e+00 (|T^5| = 1.21932603e+01) ==> Suspected discontinuity encountered at r=1.61499999e+00 (|T^5| = 1.07675628e+01) ==> Suspected discontinuity encountered at r=1.62499999e+00 (|T^5| = 9.50385141e+00) ==> Suspected discontinuity encountered at r=1.63499999e+00 (|T^5| = 8.41024010e+00) ==> Suspected discontinuity encountered at r=1.64499999e+00 (|T^5| = 7.46836389e+00) ==> Suspected discontinuity encountered at r=1.65499999e+00 (|T^5| = 6.59334161e+00) ==> Suspected discontinuity encountered at r=1.66499999e+00 (|T^5| = 5.85060241e+00) ==> Suspected discontinuity encountered at r=1.67499999e+00 (|T^5| = 5.20705238e+00) ==> Suspected discontinuity encountered at r=1.68499999e+00 (|T^5| = 4.60708323e+00) ==> Suspected discontinuity encountered at r=1.69499999e+00 (|T^5| = 4.07667294e+00) ==> Suspected discontinuity encountered at r=1.70499999e+00 (|T^5| = 3.71915310e+00) ==> Suspected discontinuity encountered at r=1.71499999e+00 (|T^5| = 3.18582066e+00) ==> Suspected discontinuity encountered at r=1.72499999e+00 (|T^5| = 2.89678922e+00) ==> Suspected discontinuity encountered at r=1.73499999e+00 (|T^5| = 2.56941966e+00) ==> Suspected discontinuity encountered at r=1.74499999e+00 (|T^5| = 2.31149318e+00) ==> Suspected discontinuity encountered at r=1.75499999e+00 (|T^5| = 2.04358755e+00) ==> Suspected discontinuity encountered at r=1.76499999e+00 (|T^5| = 1.82094517e+00) ==> Suspected discontinuity encountered at r=1.77499999e+00 (|T^5| = 1.64580062e+00) ==> Suspected discontinuity encountered at r=1.78499999e+00 (|T^5| = 1.45064034e+00) ==> Suspected discontinuity encountered at r=1.79499999e+00 (|T^5| = 1.31542275e+00) ==> Suspected discontinuity encountered at r=1.80499999e+00 (|T^5| = 1.15643739e+00) ==> Suspected discontinuity encountered at r=1.81499999e+00 (|T^5| = 1.06172751e+00) ----------------------------------------------------------------------------------------------------- DIMER Bh--Tb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.34999921e+00 -2.36258738e+00 33 66 none Cutoff separation: 1.19380000e+01 -5.86926861e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -5.86926861e-12 yes 1st-Deriv 1.16018820e-03 ** NO ** 2nd-Deriv -6.80006423e-04 ** NO ** 3rd-Deriv 4.55381816e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.67500,11.93800] at 1027 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhTb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhTb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhTb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhTb.dat") ==> Suspected discontinuity encountered at r=1.69499961e+00 (|T^5| = 5.88656302e+00) ==> Suspected discontinuity encountered at r=1.70499961e+00 (|T^5| = 5.34396667e+00) ==> Suspected discontinuity encountered at r=1.71499961e+00 (|T^5| = 4.62193176e+00) ==> Suspected discontinuity encountered at r=1.72499961e+00 (|T^5| = 4.14939601e+00) ==> Suspected discontinuity encountered at r=1.73499961e+00 (|T^5| = 3.76922799e+00) ==> Suspected discontinuity encountered at r=1.74499961e+00 (|T^5| = 3.27071549e+00) ==> Suspected discontinuity encountered at r=1.75499961e+00 (|T^5| = 2.98787275e+00) ==> Suspected discontinuity encountered at r=1.76499961e+00 (|T^5| = 2.61373935e+00) ==> Suspected discontinuity encountered at r=1.77499961e+00 (|T^5| = 2.39315232e+00) ==> Suspected discontinuity encountered at r=1.78499961e+00 (|T^5| = 2.06897033e+00) ==> Suspected discontinuity encountered at r=1.79499961e+00 (|T^5| = 1.92001320e+00) ==> Suspected discontinuity encountered at r=1.80499961e+00 (|T^5| = 1.66076327e+00) ==> Suspected discontinuity encountered at r=1.81499961e+00 (|T^5| = 1.53196427e+00) ==> Suspected discontinuity encountered at r=1.82499961e+00 (|T^5| = 1.34103609e+00) ==> Suspected discontinuity encountered at r=1.83499961e+00 (|T^5| = 1.22751426e+00) ==> Suspected discontinuity encountered at r=1.84499961e+00 (|T^5| = 1.07629763e+00) ==> Suspected discontinuity encountered at r=1.19049996e+01 (|T^5| = 1.51719455e+01) ----------------------------------------------------------------------------------------------------- DIMER Bh--Tc ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.87999629e+00 -3.67185818e+00 34 68 none Cutoff separation: 1.02631500e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.09732498e-03 ** NO ** 2nd-Deriv -1.42992494e-03 ** NO ** 3rd-Deriv 1.11301651e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.44000,10.26315] at 883 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhTc.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhTc.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhTc.dat") ==> Suspected discontinuity encountered at r=1.45999814e+00 (|T^5| = 2.26661602e+00) ==> Suspected discontinuity encountered at r=1.46999814e+00 (|T^5| = 1.99163878e+00) ==> Suspected discontinuity encountered at r=1.47999814e+00 (|T^5| = 1.75150853e+00) ==> Suspected discontinuity encountered at r=1.48999814e+00 (|T^5| = 1.54167689e+00) ==> Suspected discontinuity encountered at r=1.49999814e+00 (|T^5| = 1.35817936e+00) ==> Suspected discontinuity encountered at r=1.50999814e+00 (|T^5| = 1.19745134e+00) ==> Suspected discontinuity encountered at r=1.51999814e+00 (|T^5| = 1.05666732e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhTc.dat") ==> Suspected discontinuity encountered at r=1.45999814e+00 (|T^5| = 2.94501645e+01) ==> Suspected discontinuity encountered at r=1.46999814e+00 (|T^5| = 2.56298501e+01) ==> Suspected discontinuity encountered at r=1.47999814e+00 (|T^5| = 2.24372187e+01) ==> Suspected discontinuity encountered at r=1.48999814e+00 (|T^5| = 1.96263191e+01) ==> Suspected discontinuity encountered at r=1.49999814e+00 (|T^5| = 1.71287197e+01) ==> Suspected discontinuity encountered at r=1.50999814e+00 (|T^5| = 1.50684002e+01) ==> Suspected discontinuity encountered at r=1.51999814e+00 (|T^5| = 1.31189689e+01) ==> Suspected discontinuity encountered at r=1.52999814e+00 (|T^5| = 1.16177484e+01) ==> Suspected discontinuity encountered at r=1.53999814e+00 (|T^5| = 1.01082522e+01) ==> Suspected discontinuity encountered at r=1.54999814e+00 (|T^5| = 8.94563127e+00) ==> Suspected discontinuity encountered at r=1.55999814e+00 (|T^5| = 7.83099511e+00) ==> Suspected discontinuity encountered at r=1.56999814e+00 (|T^5| = 6.91869710e+00) ==> Suspected discontinuity encountered at r=1.57999814e+00 (|T^5| = 6.08578003e+00) ==> Suspected discontinuity encountered at r=1.58999814e+00 (|T^5| = 5.35563723e+00) ==> Suspected discontinuity encountered at r=1.59999814e+00 (|T^5| = 4.74818564e+00) ==> Suspected discontinuity encountered at r=1.60999814e+00 (|T^5| = 4.17491273e+00) ==> Suspected discontinuity encountered at r=1.61999814e+00 (|T^5| = 3.69965863e+00) ==> Suspected discontinuity encountered at r=1.62999814e+00 (|T^5| = 3.26252682e+00) ==> Suspected discontinuity encountered at r=1.63999814e+00 (|T^5| = 2.90224326e+00) ==> Suspected discontinuity encountered at r=1.64999814e+00 (|T^5| = 2.55215525e+00) ==> Suspected discontinuity encountered at r=1.65999814e+00 (|T^5| = 2.28421911e+00) ==> Suspected discontinuity encountered at r=1.66999814e+00 (|T^5| = 2.00484883e+00) ==> Suspected discontinuity encountered at r=1.67999814e+00 (|T^5| = 1.79363353e+00) ==> Suspected discontinuity encountered at r=1.68999814e+00 (|T^5| = 1.58570603e+00) ==> Suspected discontinuity encountered at r=1.69999814e+00 (|T^5| = 1.40741693e+00) ==> Suspected discontinuity encountered at r=1.70999814e+00 (|T^5| = 1.28825553e+00) ==> Suspected discontinuity encountered at r=1.71999814e+00 (|T^5| = 1.07755989e+00) ==> Suspected discontinuity encountered at r=1.72999814e+00 (|T^5| = 1.01443568e+00) ==> Suspected discontinuity encountered at r=1.02299981e+01 (|T^5| = 2.13693936e+01) ----------------------------------------------------------------------------------------------------- DIMER Bh--Te ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.78999728e+00 -3.23895433e+00 34 68 none Cutoff separation: 9.94241001e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.90976027e-03 ** NO ** 2nd-Deriv -1.34404669e-03 ** NO ** 3rd-Deriv 1.07997478e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.39500,9.94241] at 855 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhTe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhTe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhTe.dat") ==> Suspected discontinuity encountered at r=1.41499864e+00 (|T^5| = 2.47160096e+00) ==> Suspected discontinuity encountered at r=1.42499864e+00 (|T^5| = 2.16284207e+00) ==> Suspected discontinuity encountered at r=1.43499864e+00 (|T^5| = 1.89447655e+00) ==> Suspected discontinuity encountered at r=1.44499864e+00 (|T^5| = 1.66088345e+00) ==> Suspected discontinuity encountered at r=1.45499864e+00 (|T^5| = 1.45744070e+00) ==> Suspected discontinuity encountered at r=1.46499864e+00 (|T^5| = 1.28002830e+00) ==> Suspected discontinuity encountered at r=1.47499864e+00 (|T^5| = 1.12522897e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhTe.dat") ==> Suspected discontinuity encountered at r=1.41499864e+00 (|T^5| = 3.30738770e+01) ==> Suspected discontinuity encountered at r=1.42499864e+00 (|T^5| = 2.87717720e+01) ==> Suspected discontinuity encountered at r=1.43499864e+00 (|T^5| = 2.50099802e+01) ==> Suspected discontinuity encountered at r=1.44499864e+00 (|T^5| = 2.17943256e+01) ==> Suspected discontinuity encountered at r=1.45499864e+00 (|T^5| = 1.89528393e+01) ==> Suspected discontinuity encountered at r=1.46499864e+00 (|T^5| = 1.65760553e+01) ==> Suspected discontinuity encountered at r=1.47499864e+00 (|T^5| = 1.44564129e+01) ==> Suspected discontinuity encountered at r=1.48499864e+00 (|T^5| = 1.26213993e+01) ==> Suspected discontinuity encountered at r=1.49499864e+00 (|T^5| = 1.10648435e+01) ==> Suspected discontinuity encountered at r=1.50499864e+00 (|T^5| = 9.66499103e+00) ==> Suspected discontinuity encountered at r=1.51499864e+00 (|T^5| = 8.47669157e+00) ==> Suspected discontinuity encountered at r=1.52499864e+00 (|T^5| = 7.45567034e+00) ==> Suspected discontinuity encountered at r=1.53499864e+00 (|T^5| = 6.48601774e+00) ==> Suspected discontinuity encountered at r=1.54499864e+00 (|T^5| = 5.77686972e+00) ==> Suspected discontinuity encountered at r=1.55499864e+00 (|T^5| = 5.01031392e+00) ==> Suspected discontinuity encountered at r=1.56499864e+00 (|T^5| = 4.44792814e+00) ==> Suspected discontinuity encountered at r=1.57499864e+00 (|T^5| = 3.90346089e+00) ==> Suspected discontinuity encountered at r=1.58499864e+00 (|T^5| = 3.45010826e+00) ==> Suspected discontinuity encountered at r=1.59499864e+00 (|T^5| = 3.02341370e+00) ==> Suspected discontinuity encountered at r=1.60499864e+00 (|T^5| = 2.69120374e+00) ==> Suspected discontinuity encountered at r=1.61499864e+00 (|T^5| = 2.36970050e+00) ==> Suspected discontinuity encountered at r=1.62499864e+00 (|T^5| = 2.08273329e+00) ==> Suspected discontinuity encountered at r=1.63499864e+00 (|T^5| = 1.86704009e+00) ==> Suspected discontinuity encountered at r=1.64499864e+00 (|T^5| = 1.62837105e+00) ==> Suspected discontinuity encountered at r=1.65499864e+00 (|T^5| = 1.46060710e+00) ==> Suspected discontinuity encountered at r=1.66499864e+00 (|T^5| = 1.28791769e+00) ==> Suspected discontinuity encountered at r=1.67499864e+00 (|T^5| = 1.14130117e+00) ==> Suspected discontinuity encountered at r=1.68499864e+00 (|T^5| = 1.01799125e+00) ----------------------------------------------------------------------------------------------------- DIMER Bh--Th ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.46999601e+00 -3.03682660e+00 33 66 none Cutoff separation: 1.23656500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.43968821e-03 ** NO ** 2nd-Deriv -8.14657435e-04 ** NO ** 3rd-Deriv 5.26524253e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.73500,12.36565] at 1064 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhTh.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhTh.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhTh.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhTh.dat") ==> Suspected discontinuity encountered at r=1.75499801e+00 (|T^5| = 5.81438142e+00) ==> Suspected discontinuity encountered at r=1.76499801e+00 (|T^5| = 5.16885171e+00) ==> Suspected discontinuity encountered at r=1.77499801e+00 (|T^5| = 4.64005350e+00) ==> Suspected discontinuity encountered at r=1.78499801e+00 (|T^5| = 4.12093467e+00) ==> Suspected discontinuity encountered at r=1.79499801e+00 (|T^5| = 3.69545736e+00) ==> Suspected discontinuity encountered at r=1.80499801e+00 (|T^5| = 3.32126168e+00) ==> Suspected discontinuity encountered at r=1.81499801e+00 (|T^5| = 2.96281575e+00) ==> Suspected discontinuity encountered at r=1.82499801e+00 (|T^5| = 2.65525490e+00) ==> Suspected discontinuity encountered at r=1.83499801e+00 (|T^5| = 2.37883105e+00) ==> Suspected discontinuity encountered at r=1.84499801e+00 (|T^5| = 2.14658220e+00) ==> Suspected discontinuity encountered at r=1.85499801e+00 (|T^5| = 1.90290100e+00) ==> Suspected discontinuity encountered at r=1.86499801e+00 (|T^5| = 1.75143725e+00) ==> Suspected discontinuity encountered at r=1.87499801e+00 (|T^5| = 1.51344162e+00) ==> Suspected discontinuity encountered at r=1.88499801e+00 (|T^5| = 1.42753083e+00) ==> Suspected discontinuity encountered at r=1.89499801e+00 (|T^5| = 1.22780450e+00) ==> Suspected discontinuity encountered at r=1.90499801e+00 (|T^5| = 1.14706228e+00) ==> Suspected discontinuity encountered at r=1.91499801e+00 (|T^5| = 1.00311292e+00) ==> Suspected discontinuity encountered at r=1.23349980e+01 (|T^5| = 6.44486550e+00) ----------------------------------------------------------------------------------------------------- DIMER Bh--Ti ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.00999985e+00 -2.16928244e+00 34 69 none Cutoff separation: 1.07264000e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.18557827e-03 ** NO ** 2nd-Deriv -7.73402651e-04 ** NO ** 3rd-Deriv 5.76248099e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.50500,10.72640] at 923 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhTi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhTi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhTi.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhTi.dat") ==> Suspected discontinuity encountered at r=1.52499992e+00 (|T^5| = 1.23776221e+01) ==> Suspected discontinuity encountered at r=1.53499992e+00 (|T^5| = 1.08739545e+01) ==> Suspected discontinuity encountered at r=1.54499992e+00 (|T^5| = 9.54098374e+00) ==> Suspected discontinuity encountered at r=1.55499992e+00 (|T^5| = 8.42810544e+00) ==> Suspected discontinuity encountered at r=1.56499992e+00 (|T^5| = 7.34610983e+00) ==> Suspected discontinuity encountered at r=1.57499992e+00 (|T^5| = 6.53853823e+00) ==> Suspected discontinuity encountered at r=1.58499992e+00 (|T^5| = 5.71874724e+00) ==> Suspected discontinuity encountered at r=1.59499992e+00 (|T^5| = 5.07292819e+00) ==> Suspected discontinuity encountered at r=1.60499992e+00 (|T^5| = 4.45916915e+00) ==> Suspected discontinuity encountered at r=1.61499992e+00 (|T^5| = 3.93731575e+00) ==> Suspected discontinuity encountered at r=1.62499992e+00 (|T^5| = 3.50431027e+00) ==> Suspected discontinuity encountered at r=1.63499992e+00 (|T^5| = 3.07848654e+00) ==> Suspected discontinuity encountered at r=1.64499992e+00 (|T^5| = 2.73277465e+00) ==> Suspected discontinuity encountered at r=1.65499992e+00 (|T^5| = 2.42466926e+00) ==> Suspected discontinuity encountered at r=1.66499992e+00 (|T^5| = 2.14219961e+00) ==> Suspected discontinuity encountered at r=1.67499992e+00 (|T^5| = 1.91419103e+00) ==> Suspected discontinuity encountered at r=1.68499992e+00 (|T^5| = 1.68260544e+00) ==> Suspected discontinuity encountered at r=1.69499992e+00 (|T^5| = 1.50538381e+00) ==> Suspected discontinuity encountered at r=1.70499992e+00 (|T^5| = 1.35017041e+00) ==> Suspected discontinuity encountered at r=1.71499992e+00 (|T^5| = 1.18218087e+00) ==> Suspected discontinuity encountered at r=1.72499992e+00 (|T^5| = 1.05119094e+00) ==> Suspected discontinuity encountered at r=1.06949999e+01 (|T^5| = 1.33492933e+01) ----------------------------------------------------------------------------------------------------- DIMER Bh--Tl ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.85999962e+00 -1.51686196e+00 34 68 none Cutoff separation: 1.01918500e+01 -4.34200852e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -4.34200852e-13 yes 1st-Deriv 8.72497344e-04 ** NO ** 2nd-Deriv -5.99000569e-04 ** NO ** 3rd-Deriv 4.69859986e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.43000,10.19185] at 877 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhTl.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhTl.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhTl.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhTl.dat") ==> Suspected discontinuity encountered at r=1.44999981e+00 (|T^5| = 1.28420191e+01) ==> Suspected discontinuity encountered at r=1.45999981e+00 (|T^5| = 1.11723223e+01) ==> Suspected discontinuity encountered at r=1.46999981e+00 (|T^5| = 9.75101481e+00) ==> Suspected discontinuity encountered at r=1.47999981e+00 (|T^5| = 8.52302025e+00) ==> Suspected discontinuity encountered at r=1.48999981e+00 (|T^5| = 7.43939632e+00) ==> Suspected discontinuity encountered at r=1.49999981e+00 (|T^5| = 6.54086507e+00) ==> Suspected discontinuity encountered at r=1.50999981e+00 (|T^5| = 5.68778589e+00) ==> Suspected discontinuity encountered at r=1.51999981e+00 (|T^5| = 5.02087723e+00) ==> Suspected discontinuity encountered at r=1.52999981e+00 (|T^5| = 4.38335479e+00) ==> Suspected discontinuity encountered at r=1.53999981e+00 (|T^5| = 3.86018532e+00) ==> Suspected discontinuity encountered at r=1.54999981e+00 (|T^5| = 3.39171052e+00) ==> Suspected discontinuity encountered at r=1.55999981e+00 (|T^5| = 2.97502879e+00) ==> Suspected discontinuity encountered at r=1.56999981e+00 (|T^5| = 2.63084809e+00) ==> Suspected discontinuity encountered at r=1.57999981e+00 (|T^5| = 2.31079276e+00) ==> Suspected discontinuity encountered at r=1.58999981e+00 (|T^5| = 2.03625195e+00) ==> Suspected discontinuity encountered at r=1.59999981e+00 (|T^5| = 1.80296865e+00) ==> Suspected discontinuity encountered at r=1.60999981e+00 (|T^5| = 1.58412866e+00) ==> Suspected discontinuity encountered at r=1.61999981e+00 (|T^5| = 1.41190185e+00) ==> Suspected discontinuity encountered at r=1.62999981e+00 (|T^5| = 1.23310274e+00) ==> Suspected discontinuity encountered at r=1.63999981e+00 (|T^5| = 1.10561907e+00) ==> Suspected discontinuity encountered at r=1.01599998e+01 (|T^5| = 1.37600014e+01) ----------------------------------------------------------------------------------------------------- DIMER Bh--Tm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.31000028e+00 -1.44143521e+00 33 66 none Cutoff separation: 1.17955000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 7.16377755e-04 ** NO ** 2nd-Deriv -4.24959298e-04 ** NO ** 3rd-Deriv 2.87945338e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.65500,11.79550] at 1015 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhTm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhTm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhTm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhTm.dat") ==> Suspected discontinuity encountered at r=1.67500014e+00 (|T^5| = 3.94917201e+00) ==> Suspected discontinuity encountered at r=1.68500014e+00 (|T^5| = 3.54444714e+00) ==> Suspected discontinuity encountered at r=1.69500014e+00 (|T^5| = 3.08405109e+00) ==> Suspected discontinuity encountered at r=1.70500014e+00 (|T^5| = 2.84401552e+00) ==> Suspected discontinuity encountered at r=1.71500014e+00 (|T^5| = 2.43651542e+00) ==> Suspected discontinuity encountered at r=1.72500014e+00 (|T^5| = 2.18795476e+00) ==> Suspected discontinuity encountered at r=1.73500014e+00 (|T^5| = 1.98493210e+00) ==> Suspected discontinuity encountered at r=1.74500014e+00 (|T^5| = 1.73958405e+00) ==> Suspected discontinuity encountered at r=1.75500014e+00 (|T^5| = 1.57492045e+00) ==> Suspected discontinuity encountered at r=1.76500014e+00 (|T^5| = 1.37880141e+00) ==> Suspected discontinuity encountered at r=1.77500014e+00 (|T^5| = 1.25698383e+00) ==> Suspected discontinuity encountered at r=1.78500014e+00 (|T^5| = 1.10793392e+00) ==> Suspected discontinuity encountered at r=1.17650001e+01 (|T^5| = 2.58292576e+00) ----------------------------------------------------------------------------------------------------- DIMER Bh--Ts ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.05999992e+00 -2.22967134e+00 34 69 none Cutoff separation: 1.09046000e+01 -1.07953451e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.07953451e-11 yes 1st-Deriv 1.19865587e-03 ** NO ** 2nd-Deriv -7.69132080e-04 ** NO ** 3rd-Deriv 5.63878361e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.53000,10.90460] at 938 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhTs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhTs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhTs.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhTs.dat") ==> Suspected discontinuity encountered at r=1.54999996e+00 (|T^5| = 1.11993979e+01) ==> Suspected discontinuity encountered at r=1.55999996e+00 (|T^5| = 9.87776065e+00) ==> Suspected discontinuity encountered at r=1.56999996e+00 (|T^5| = 8.67357575e+00) ==> Suspected discontinuity encountered at r=1.57999996e+00 (|T^5| = 7.66028444e+00) ==> Suspected discontinuity encountered at r=1.58999996e+00 (|T^5| = 6.74344839e+00) ==> Suspected discontinuity encountered at r=1.59999996e+00 (|T^5| = 5.95859935e+00) ==> Suspected discontinuity encountered at r=1.60999996e+00 (|T^5| = 5.24504976e+00) ==> Suspected discontinuity encountered at r=1.61999996e+00 (|T^5| = 4.66535838e+00) ==> Suspected discontinuity encountered at r=1.62999996e+00 (|T^5| = 4.09702133e+00) ==> Suspected discontinuity encountered at r=1.63999996e+00 (|T^5| = 3.63563809e+00) ==> Suspected discontinuity encountered at r=1.64999996e+00 (|T^5| = 3.23496785e+00) ==> Suspected discontinuity encountered at r=1.65999996e+00 (|T^5| = 2.84609373e+00) ==> Suspected discontinuity encountered at r=1.66999996e+00 (|T^5| = 2.54209616e+00) ==> Suspected discontinuity encountered at r=1.67999996e+00 (|T^5| = 2.23440942e+00) ==> Suspected discontinuity encountered at r=1.68999996e+00 (|T^5| = 2.01398987e+00) ==> Suspected discontinuity encountered at r=1.69999996e+00 (|T^5| = 1.76401853e+00) ==> Suspected discontinuity encountered at r=1.70999996e+00 (|T^5| = 1.60386026e+00) ==> Suspected discontinuity encountered at r=1.71999996e+00 (|T^5| = 1.37831418e+00) ==> Suspected discontinuity encountered at r=1.72999996e+00 (|T^5| = 1.26690637e+00) ==> Suspected discontinuity encountered at r=1.73999996e+00 (|T^5| = 1.10680362e+00) ==> Suspected discontinuity encountered at r=1.74999996e+00 (|T^5| = 1.00491795e+00) ----------------------------------------------------------------------------------------------------- DIMER Bh--U ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.36999587e+00 -1.71494018e+00 33 66 none Cutoff separation: 1.20093000e+01 -4.55555927e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -4.55555927e-12 yes 1st-Deriv 8.37133432e-04 ** NO ** 2nd-Deriv -4.87745353e-04 ** NO ** 3rd-Deriv 3.24690578e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.68500,12.00930] at 1033 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhU.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhU.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhU.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhU.dat") ==> Suspected discontinuity encountered at r=1.70499793e+00 (|T^5| = 4.16429896e+00) ==> Suspected discontinuity encountered at r=1.71499793e+00 (|T^5| = 3.60668655e+00) ==> Suspected discontinuity encountered at r=1.72499793e+00 (|T^5| = 3.23510459e+00) ==> Suspected discontinuity encountered at r=1.73499793e+00 (|T^5| = 2.91290264e+00) ==> Suspected discontinuity encountered at r=1.74499793e+00 (|T^5| = 2.59811458e+00) ==> Suspected discontinuity encountered at r=1.75499793e+00 (|T^5| = 2.28518002e+00) ==> Suspected discontinuity encountered at r=1.76499793e+00 (|T^5| = 2.07352946e+00) ==> Suspected discontinuity encountered at r=1.77499793e+00 (|T^5| = 1.82541054e+00) ==> Suspected discontinuity encountered at r=1.78499793e+00 (|T^5| = 1.65476221e+00) ==> Suspected discontinuity encountered at r=1.79499793e+00 (|T^5| = 1.46907142e+00) ==> Suspected discontinuity encountered at r=1.80499793e+00 (|T^5| = 1.30355979e+00) ==> Suspected discontinuity encountered at r=1.81499793e+00 (|T^5| = 1.20181927e+00) ==> Suspected discontinuity encountered at r=1.82499793e+00 (|T^5| = 1.02973146e+00) ----------------------------------------------------------------------------------------------------- DIMER Bh--V ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.93999749e+00 -3.31274719e+00 34 68 none Cutoff separation: 1.04769500e+01 -1.54621585e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.54621585e-11 yes 1st-Deriv 1.85361407e-03 ** NO ** 2nd-Deriv -1.23794284e-03 ** NO ** 3rd-Deriv 9.44626173e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.47000,10.47695] at 901 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhV.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhV.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhV.dat") ==> Suspected discontinuity encountered at r=1.48999875e+00 (|T^5| = 1.78153035e+00) ==> Suspected discontinuity encountered at r=1.49999875e+00 (|T^5| = 1.56954047e+00) ==> Suspected discontinuity encountered at r=1.50999875e+00 (|T^5| = 1.38377800e+00) ==> Suspected discontinuity encountered at r=1.51999875e+00 (|T^5| = 1.22113003e+00) ==> Suspected discontinuity encountered at r=1.52999875e+00 (|T^5| = 1.07839818e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhV.dat") ==> Suspected discontinuity encountered at r=1.48999875e+00 (|T^5| = 2.26191010e+01) ==> Suspected discontinuity encountered at r=1.49999875e+00 (|T^5| = 1.98467863e+01) ==> Suspected discontinuity encountered at r=1.50999875e+00 (|T^5| = 1.73769841e+01) ==> Suspected discontinuity encountered at r=1.51999875e+00 (|T^5| = 1.52127246e+01) ==> Suspected discontinuity encountered at r=1.52999875e+00 (|T^5| = 1.33440296e+01) ==> Suspected discontinuity encountered at r=1.53999875e+00 (|T^5| = 1.17630350e+01) ==> Suspected discontinuity encountered at r=1.54999875e+00 (|T^5| = 1.02759421e+01) ==> Suspected discontinuity encountered at r=1.55999875e+00 (|T^5| = 9.08836432e+00) ==> Suspected discontinuity encountered at r=1.56999875e+00 (|T^5| = 7.97872416e+00) ==> Suspected discontinuity encountered at r=1.57999875e+00 (|T^5| = 7.02107354e+00) ==> Suspected discontinuity encountered at r=1.58999875e+00 (|T^5| = 6.22742367e+00) ==> Suspected discontinuity encountered at r=1.59999875e+00 (|T^5| = 5.44319219e+00) ==> Suspected discontinuity encountered at r=1.60999875e+00 (|T^5| = 4.85658042e+00) ==> Suspected discontinuity encountered at r=1.61999875e+00 (|T^5| = 4.24709342e+00) ==> Suspected discontinuity encountered at r=1.62999875e+00 (|T^5| = 3.80172514e+00) ==> Suspected discontinuity encountered at r=1.63999875e+00 (|T^5| = 3.32772004e+00) ==> Suspected discontinuity encountered at r=1.64999875e+00 (|T^5| = 2.97121355e+00) ==> Suspected discontinuity encountered at r=1.65999875e+00 (|T^5| = 2.61341411e+00) ==> Suspected discontinuity encountered at r=1.66999875e+00 (|T^5| = 2.34274405e+00) ==> Suspected discontinuity encountered at r=1.67999875e+00 (|T^5| = 2.05561494e+00) ==> Suspected discontinuity encountered at r=1.68999875e+00 (|T^5| = 1.84521041e+00) ==> Suspected discontinuity encountered at r=1.69999875e+00 (|T^5| = 1.61370913e+00) ==> Suspected discontinuity encountered at r=1.70999875e+00 (|T^5| = 1.50037753e+00) ==> Suspected discontinuity encountered at r=1.71999875e+00 (|T^5| = 1.23415715e+00) ==> Suspected discontinuity encountered at r=1.72999875e+00 (|T^5| = 1.18395309e+00) ==> Suspected discontinuity encountered at r=1.73999875e+00 (|T^5| = 1.01732737e+00) ----------------------------------------------------------------------------------------------------- DIMER Bh--W ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.02999650e+00 -5.23131139e+00 34 68 none Cutoff separation: 1.07976500e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.84021765e-03 ** NO ** 2nd-Deriv -1.84055827e-03 ** NO ** 3rd-Deriv 1.36177760e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.51500,10.79765] at 929 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhW.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhW.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhW.dat") ==> Suspected discontinuity encountered at r=1.53499825e+00 (|T^5| = 2.29914319e+00) ==> Suspected discontinuity encountered at r=1.54499825e+00 (|T^5| = 2.03299108e+00) ==> Suspected discontinuity encountered at r=1.55499825e+00 (|T^5| = 1.79901933e+00) ==> Suspected discontinuity encountered at r=1.56499825e+00 (|T^5| = 1.59317521e+00) ==> Suspected discontinuity encountered at r=1.57499825e+00 (|T^5| = 1.41209118e+00) ==> Suspected discontinuity encountered at r=1.58499825e+00 (|T^5| = 1.25237178e+00) ==> Suspected discontinuity encountered at r=1.59499825e+00 (|T^5| = 1.11173783e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhW.dat") ==> Suspected discontinuity encountered at r=1.53499825e+00 (|T^5| = 2.83033412e+01) ==> Suspected discontinuity encountered at r=1.54499825e+00 (|T^5| = 2.50148976e+01) ==> Suspected discontinuity encountered at r=1.55499825e+00 (|T^5| = 2.18881117e+01) ==> Suspected discontinuity encountered at r=1.56499825e+00 (|T^5| = 1.92832047e+01) ==> Suspected discontinuity encountered at r=1.57499825e+00 (|T^5| = 1.70034727e+01) ==> Suspected discontinuity encountered at r=1.58499825e+00 (|T^5| = 1.49910824e+01) ==> Suspected discontinuity encountered at r=1.59499825e+00 (|T^5| = 1.31918920e+01) ==> Suspected discontinuity encountered at r=1.60499825e+00 (|T^5| = 1.16693275e+01) ==> Suspected discontinuity encountered at r=1.61499825e+00 (|T^5| = 1.02803044e+01) ==> Suspected discontinuity encountered at r=1.62499825e+00 (|T^5| = 9.16075086e+00) ==> Suspected discontinuity encountered at r=1.63499825e+00 (|T^5| = 8.00639185e+00) ==> Suspected discontinuity encountered at r=1.64499825e+00 (|T^5| = 7.16421829e+00) ==> Suspected discontinuity encountered at r=1.65499825e+00 (|T^5| = 6.32206324e+00) ==> Suspected discontinuity encountered at r=1.66499825e+00 (|T^5| = 5.59137459e+00) ==> Suspected discontinuity encountered at r=1.67499825e+00 (|T^5| = 4.99795575e+00) ==> Suspected discontinuity encountered at r=1.68499825e+00 (|T^5| = 4.40049386e+00) ==> Suspected discontinuity encountered at r=1.69499825e+00 (|T^5| = 3.92037507e+00) ==> Suspected discontinuity encountered at r=1.70499825e+00 (|T^5| = 3.53932029e+00) ==> Suspected discontinuity encountered at r=1.71499825e+00 (|T^5| = 3.06805499e+00) ==> Suspected discontinuity encountered at r=1.72499825e+00 (|T^5| = 2.75960742e+00) ==> Suspected discontinuity encountered at r=1.73499825e+00 (|T^5| = 2.48349454e+00) ==> Suspected discontinuity encountered at r=1.74499825e+00 (|T^5| = 2.18896133e+00) ==> Suspected discontinuity encountered at r=1.75499825e+00 (|T^5| = 1.96888202e+00) ==> Suspected discontinuity encountered at r=1.76499825e+00 (|T^5| = 1.74025900e+00) ==> Suspected discontinuity encountered at r=1.77499825e+00 (|T^5| = 1.57803483e+00) ==> Suspected discontinuity encountered at r=1.78499825e+00 (|T^5| = 1.39328771e+00) ==> Suspected discontinuity encountered at r=1.79499825e+00 (|T^5| = 1.24541928e+00) ==> Suspected discontinuity encountered at r=1.80499825e+00 (|T^5| = 1.12710457e+00) ==> Suspected discontinuity encountered at r=1.07649983e+01 (|T^5| = 4.90697750e+01) ----------------------------------------------------------------------------------------------------- DIMER Bh--Xe ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.80999955e+00 -3.08613779e-01 34 68 none Cutoff separation: 1.00136850e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.80671083e-04 ** NO ** 2nd-Deriv -1.26244948e-04 ** NO ** 3rd-Deriv 1.00770545e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.40500,10.01369] at 861 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhXe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhXe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhXe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhXe.dat") ==> Suspected discontinuity encountered at r=1.42499977e+00 (|T^5| = 2.97654898e+00) ==> Suspected discontinuity encountered at r=1.43499977e+00 (|T^5| = 2.60163245e+00) ==> Suspected discontinuity encountered at r=1.44499977e+00 (|T^5| = 2.26096572e+00) ==> Suspected discontinuity encountered at r=1.45499977e+00 (|T^5| = 1.96802470e+00) ==> Suspected discontinuity encountered at r=1.46499977e+00 (|T^5| = 1.72072079e+00) ==> Suspected discontinuity encountered at r=1.47499977e+00 (|T^5| = 1.49987083e+00) ==> Suspected discontinuity encountered at r=1.48499977e+00 (|T^5| = 1.31189504e+00) ==> Suspected discontinuity encountered at r=1.49499977e+00 (|T^5| = 1.14750021e+00) ==> Suspected discontinuity encountered at r=1.50499977e+00 (|T^5| = 1.00345889e+00) ----------------------------------------------------------------------------------------------------- DIMER Bh--Y ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.31000027e+00 -3.31711320e+00 33 66 none Cutoff separation: 1.17955000e+01 -6.01766900e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -6.01766900e-13 yes 1st-Deriv 1.64856980e-03 ** NO ** 2nd-Deriv -9.77928569e-04 ** NO ** 3rd-Deriv 6.62803853e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.65500,11.79550] at 1015 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhY.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhY.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhY.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhY.dat") ==> Suspected discontinuity encountered at r=1.67500014e+00 (|T^5| = 9.05585791e+00) ==> Suspected discontinuity encountered at r=1.68500014e+00 (|T^5| = 8.12740153e+00) ==> Suspected discontinuity encountered at r=1.69500014e+00 (|T^5| = 7.14428198e+00) ==> Suspected discontinuity encountered at r=1.70500014e+00 (|T^5| = 6.50032034e+00) ==> Suspected discontinuity encountered at r=1.71500014e+00 (|T^5| = 5.63514950e+00) ==> Suspected discontinuity encountered at r=1.72500014e+00 (|T^5| = 5.02798078e+00) ==> Suspected discontinuity encountered at r=1.73500014e+00 (|T^5| = 4.57943448e+00) ==> Suspected discontinuity encountered at r=1.74500014e+00 (|T^5| = 3.97488311e+00) ==> Suspected discontinuity encountered at r=1.75500014e+00 (|T^5| = 3.64497141e+00) ==> Suspected discontinuity encountered at r=1.76500014e+00 (|T^5| = 3.16536229e+00) ==> Suspected discontinuity encountered at r=1.77500014e+00 (|T^5| = 2.90346898e+00) ==> Suspected discontinuity encountered at r=1.78500014e+00 (|T^5| = 2.54263924e+00) ==> Suspected discontinuity encountered at r=1.79500014e+00 (|T^5| = 2.29397173e+00) ==> Suspected discontinuity encountered at r=1.80500014e+00 (|T^5| = 2.05011093e+00) ==> Suspected discontinuity encountered at r=1.81500014e+00 (|T^5| = 1.84546936e+00) ==> Suspected discontinuity encountered at r=1.82500014e+00 (|T^5| = 1.64353139e+00) ==> Suspected discontinuity encountered at r=1.83500014e+00 (|T^5| = 1.47255686e+00) ==> Suspected discontinuity encountered at r=1.84500014e+00 (|T^5| = 1.32462909e+00) ==> Suspected discontinuity encountered at r=1.85500014e+00 (|T^5| = 1.19544314e+00) ==> Suspected discontinuity encountered at r=1.86500014e+00 (|T^5| = 1.06502823e+00) ==> Suspected discontinuity encountered at r=1.17650001e+01 (|T^5| = 5.94401226e+00) ----------------------------------------------------------------------------------------------------- DIMER Bh--Yb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.27999686e+00 -7.21045291e-01 33 66 none Cutoff separation: 1.16885500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.61636256e-04 ** NO ** 2nd-Deriv -2.16485902e-04 ** NO ** 3rd-Deriv 1.48043771e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.64000,11.68855] at 1005 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhYb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhYb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhYb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhYb.dat") ==> Suspected discontinuity encountered at r=1.65999843e+00 (|T^5| = 2.13420832e+00) ==> Suspected discontinuity encountered at r=1.66999843e+00 (|T^5| = 1.87832389e+00) ==> Suspected discontinuity encountered at r=1.67999843e+00 (|T^5| = 1.68008778e+00) ==> Suspected discontinuity encountered at r=1.68999843e+00 (|T^5| = 1.48075304e+00) ==> Suspected discontinuity encountered at r=1.69999843e+00 (|T^5| = 1.31988714e+00) ==> Suspected discontinuity encountered at r=1.70999843e+00 (|T^5| = 1.20236545e+00) ==> Suspected discontinuity encountered at r=1.71999843e+00 (|T^5| = 1.01224321e+00) ----------------------------------------------------------------------------------------------------- DIMER Bh--Zn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.62999593e+00 -8.73900451e-01 32 64 none Cutoff separation: 9.37223500e+00 -9.45150967e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -9.45150967e-13 yes 1st-Deriv 5.46617572e-04 ** NO ** 2nd-Deriv -4.08090577e-04 ** NO ** 3rd-Deriv 3.48102898e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.31500,9.37223] at 806 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhZn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhZn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhZn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhZn.dat") ==> Suspected discontinuity encountered at r=1.33499797e+00 (|T^5| = 1.40456582e+01) ==> Suspected discontinuity encountered at r=1.34499797e+00 (|T^5| = 1.20770708e+01) ==> Suspected discontinuity encountered at r=1.35499797e+00 (|T^5| = 1.04272979e+01) ==> Suspected discontinuity encountered at r=1.36499797e+00 (|T^5| = 9.00580652e+00) ==> Suspected discontinuity encountered at r=1.37499797e+00 (|T^5| = 7.78848282e+00) ==> Suspected discontinuity encountered at r=1.38499797e+00 (|T^5| = 6.73061838e+00) ==> Suspected discontinuity encountered at r=1.39499797e+00 (|T^5| = 5.84573362e+00) ==> Suspected discontinuity encountered at r=1.40499797e+00 (|T^5| = 5.05771582e+00) ==> Suspected discontinuity encountered at r=1.41499797e+00 (|T^5| = 4.39140275e+00) ==> Suspected discontinuity encountered at r=1.42499797e+00 (|T^5| = 3.82651202e+00) ==> Suspected discontinuity encountered at r=1.43499797e+00 (|T^5| = 3.31404233e+00) ==> Suspected discontinuity encountered at r=1.44499797e+00 (|T^5| = 2.89736291e+00) ==> Suspected discontinuity encountered at r=1.45499797e+00 (|T^5| = 2.51689699e+00) ==> Suspected discontinuity encountered at r=1.46499797e+00 (|T^5| = 2.20127157e+00) ==> Suspected discontinuity encountered at r=1.47499797e+00 (|T^5| = 1.91706084e+00) ==> Suspected discontinuity encountered at r=1.48499797e+00 (|T^5| = 1.67852769e+00) ==> Suspected discontinuity encountered at r=1.49499797e+00 (|T^5| = 1.46791028e+00) ==> Suspected discontinuity encountered at r=1.50499797e+00 (|T^5| = 1.28325649e+00) ==> Suspected discontinuity encountered at r=1.51499797e+00 (|T^5| = 1.12689719e+00) ----------------------------------------------------------------------------------------------------- DIMER Bh--Zr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.16000006e+00 -3.48833668e+00 33 66 none Cutoff separation: 1.12609500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.81597166e-03 ** NO ** 2nd-Deriv -1.12838052e-03 ** NO ** 3rd-Deriv 8.00988372e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.58000,11.26095] at 969 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BhZr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BhZr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BhZr.dat") ==> Suspected discontinuity encountered at r=1.60000003e+00 (|T^5| = 1.15686089e+00) ==> Suspected discontinuity encountered at r=1.61000003e+00 (|T^5| = 1.02792971e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BhZr.dat") ==> Suspected discontinuity encountered at r=1.60000003e+00 (|T^5| = 1.36860985e+01) ==> Suspected discontinuity encountered at r=1.61000003e+00 (|T^5| = 1.21082773e+01) ==> Suspected discontinuity encountered at r=1.62000003e+00 (|T^5| = 1.06899304e+01) ==> Suspected discontinuity encountered at r=1.63000003e+00 (|T^5| = 9.45969691e+00) ==> Suspected discontinuity encountered at r=1.64000003e+00 (|T^5| = 8.37030445e+00) ==> Suspected discontinuity encountered at r=1.65000003e+00 (|T^5| = 7.41522584e+00) ==> Suspected discontinuity encountered at r=1.66000003e+00 (|T^5| = 6.58403887e+00) ==> Suspected discontinuity encountered at r=1.67000003e+00 (|T^5| = 5.83242714e+00) ==> Suspected discontinuity encountered at r=1.68000003e+00 (|T^5| = 5.15990028e+00) ==> Suspected discontinuity encountered at r=1.69000003e+00 (|T^5| = 4.60639702e+00) ==> Suspected discontinuity encountered at r=1.70000003e+00 (|T^5| = 4.08438001e+00) ==> Suspected discontinuity encountered at r=1.71000003e+00 (|T^5| = 3.69885564e+00) ==> Suspected discontinuity encountered at r=1.72000003e+00 (|T^5| = 3.13626372e+00) ==> Suspected discontinuity encountered at r=1.73000003e+00 (|T^5| = 2.94832632e+00) ==> Suspected discontinuity encountered at r=1.74000003e+00 (|T^5| = 2.53708540e+00) ==> Suspected discontinuity encountered at r=1.75000003e+00 (|T^5| = 2.31748493e+00) ==> Suspected discontinuity encountered at r=1.76000003e+00 (|T^5| = 2.03487848e+00) ==> Suspected discontinuity encountered at r=1.77000003e+00 (|T^5| = 1.83163812e+00) ==> Suspected discontinuity encountered at r=1.78000003e+00 (|T^5| = 1.62847990e+00) ==> Suspected discontinuity encountered at r=1.79000003e+00 (|T^5| = 1.46169002e+00) ==> Suspected discontinuity encountered at r=1.80000003e+00 (|T^5| = 1.31541221e+00) ==> Suspected discontinuity encountered at r=1.81000003e+00 (|T^5| = 1.15820065e+00) ==> Suspected discontinuity encountered at r=1.82000003e+00 (|T^5| = 1.04975991e+00) ==> Suspected discontinuity encountered at r=1.12300000e+01 (|T^5| = 1.31303276e+01) ----------------------------------------------------------------------------------------------------- DIMER Bi--Bk ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.16000006e+00 -1.61725162e+00 33 66 none Cutoff separation: 1.12609500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 8.41914699e-04 ** NO ** 2nd-Deriv -5.23152652e-04 ** NO ** 3rd-Deriv 3.71256583e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.58000,11.26095] at 969 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BiBk.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiBk.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiBk.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiBk.dat") ==> Suspected discontinuity encountered at r=1.60000003e+00 (|T^5| = 6.34785742e+00) ==> Suspected discontinuity encountered at r=1.61000003e+00 (|T^5| = 5.61331999e+00) ==> Suspected discontinuity encountered at r=1.62000003e+00 (|T^5| = 4.95173115e+00) ==> Suspected discontinuity encountered at r=1.63000003e+00 (|T^5| = 4.39325428e+00) ==> Suspected discontinuity encountered at r=1.64000003e+00 (|T^5| = 3.87465985e+00) ==> Suspected discontinuity encountered at r=1.65000003e+00 (|T^5| = 3.44039380e+00) ==> Suspected discontinuity encountered at r=1.66000003e+00 (|T^5| = 3.05199153e+00) ==> Suspected discontinuity encountered at r=1.67000003e+00 (|T^5| = 2.70248870e+00) ==> Suspected discontinuity encountered at r=1.68000003e+00 (|T^5| = 2.39583816e+00) ==> Suspected discontinuity encountered at r=1.69000003e+00 (|T^5| = 2.13186203e+00) ==> Suspected discontinuity encountered at r=1.70000003e+00 (|T^5| = 1.89506708e+00) ==> Suspected discontinuity encountered at r=1.71000003e+00 (|T^5| = 1.71547252e+00) ==> Suspected discontinuity encountered at r=1.72000003e+00 (|T^5| = 1.45297175e+00) ==> Suspected discontinuity encountered at r=1.73000003e+00 (|T^5| = 1.36819093e+00) ==> Suspected discontinuity encountered at r=1.74000003e+00 (|T^5| = 1.17420251e+00) ==> Suspected discontinuity encountered at r=1.75000003e+00 (|T^5| = 1.07633307e+00) ==> Suspected discontinuity encountered at r=1.12300000e+01 (|T^5| = 6.08744098e+00) ----------------------------------------------------------------------------------------------------- DIMER Bi--Br ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.68000161e+00 -2.02253672e+00 32 64 none Cutoff separation: 9.55041500e+00 -3.48825135e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -3.48825135e-12 yes 1st-Deriv 1.24149336e-03 ** NO ** 2nd-Deriv -9.09574553e-04 ** NO ** 3rd-Deriv 7.61395489e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.34000,9.55041] at 822 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BiBr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiBr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiBr.dat") ==> Suspected discontinuity encountered at r=1.36000081e+00 (|T^5| = 2.01803626e+00) ==> Suspected discontinuity encountered at r=1.37000081e+00 (|T^5| = 1.75648893e+00) ==> Suspected discontinuity encountered at r=1.38000081e+00 (|T^5| = 1.53045979e+00) ==> Suspected discontinuity encountered at r=1.39000081e+00 (|T^5| = 1.33475684e+00) ==> Suspected discontinuity encountered at r=1.40000081e+00 (|T^5| = 1.16524977e+00) ==> Suspected discontinuity encountered at r=1.41000081e+00 (|T^5| = 1.01825420e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiBr.dat") ==> Suspected discontinuity encountered at r=1.36000081e+00 (|T^5| = 2.81391160e+01) ==> Suspected discontinuity encountered at r=1.37000081e+00 (|T^5| = 2.42675879e+01) ==> Suspected discontinuity encountered at r=1.38000081e+00 (|T^5| = 2.10222950e+01) ==> Suspected discontinuity encountered at r=1.39000081e+00 (|T^5| = 1.81909071e+01) ==> Suspected discontinuity encountered at r=1.40000081e+00 (|T^5| = 1.57716271e+01) ==> Suspected discontinuity encountered at r=1.41000081e+00 (|T^5| = 1.36806330e+01) ==> Suspected discontinuity encountered at r=1.42000081e+00 (|T^5| = 1.18868642e+01) ==> Suspected discontinuity encountered at r=1.43000081e+00 (|T^5| = 1.03282360e+01) ==> Suspected discontinuity encountered at r=1.44000081e+00 (|T^5| = 8.99644711e+00) ==> Suspected discontinuity encountered at r=1.45000081e+00 (|T^5| = 7.83047701e+00) ==> Suspected discontinuity encountered at r=1.46000081e+00 (|T^5| = 6.83138499e+00) ==> Suspected discontinuity encountered at r=1.47000081e+00 (|T^5| = 5.95315695e+00) ==> Suspected discontinuity encountered at r=1.48000081e+00 (|T^5| = 5.21389182e+00) ==> Suspected discontinuity encountered at r=1.49000081e+00 (|T^5| = 4.54751630e+00) ==> Suspected discontinuity encountered at r=1.50000081e+00 (|T^5| = 3.98267530e+00) ==> Suspected discontinuity encountered at r=1.51000081e+00 (|T^5| = 3.49222850e+00) ==> Suspected discontinuity encountered at r=1.52000081e+00 (|T^5| = 3.05404082e+00) ==> Suspected discontinuity encountered at r=1.53000081e+00 (|T^5| = 2.68560058e+00) ==> Suspected discontinuity encountered at r=1.54000081e+00 (|T^5| = 2.35634313e+00) ==> Suspected discontinuity encountered at r=1.55000081e+00 (|T^5| = 2.06988362e+00) ==> Suspected discontinuity encountered at r=1.56000081e+00 (|T^5| = 1.82089297e+00) ==> Suspected discontinuity encountered at r=1.57000081e+00 (|T^5| = 1.60708079e+00) ==> Suspected discontinuity encountered at r=1.58000081e+00 (|T^5| = 1.40617321e+00) ==> Suspected discontinuity encountered at r=1.59000081e+00 (|T^5| = 1.25223443e+00) ==> Suspected discontinuity encountered at r=1.60000081e+00 (|T^5| = 1.09450816e+00) ==> Suspected discontinuity encountered at r=9.52000081e+00 (|T^5| = 4.68895605e+00) ----------------------------------------------------------------------------------------------------- DIMER Bi--C ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.24000210e+00 -3.63619831e+00 31 62 none Cutoff separation: 7.98242999e+00 -1.62959195e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.62959195e-11 yes 1st-Deriv 2.67045734e-03 ** NO ** 2nd-Deriv -2.34081273e-03 ** NO ** 3rd-Deriv 2.34436804e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.12000,7.98243] at 687 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BiC.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiC.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiC.dat") ==> Suspected discontinuity encountered at r=1.14000105e+00 (|T^5| = 1.19130800e+01) ==> Suspected discontinuity encountered at r=1.15000105e+00 (|T^5| = 1.00972920e+01) ==> Suspected discontinuity encountered at r=1.16000105e+00 (|T^5| = 8.57048781e+00) ==> Suspected discontinuity encountered at r=1.17000105e+00 (|T^5| = 7.28469240e+00) ==> Suspected discontinuity encountered at r=1.18000105e+00 (|T^5| = 6.20035977e+00) ==> Suspected discontinuity encountered at r=1.19000105e+00 (|T^5| = 5.28458925e+00) ==> Suspected discontinuity encountered at r=1.20000105e+00 (|T^5| = 4.51004871e+00) ==> Suspected discontinuity encountered at r=1.21000105e+00 (|T^5| = 3.85407626e+00) ==> Suspected discontinuity encountered at r=1.22000105e+00 (|T^5| = 3.29774412e+00) ==> Suspected discontinuity encountered at r=1.23000105e+00 (|T^5| = 2.82531937e+00) ==> Suspected discontinuity encountered at r=1.24000105e+00 (|T^5| = 2.42355736e+00) ==> Suspected discontinuity encountered at r=1.25000105e+00 (|T^5| = 2.08148185e+00) ==> Suspected discontinuity encountered at r=1.26000105e+00 (|T^5| = 1.78987284e+00) ==> Suspected discontinuity encountered at r=1.27000105e+00 (|T^5| = 1.54088821e+00) ==> Suspected discontinuity encountered at r=1.28000105e+00 (|T^5| = 1.32815027e+00) ==> Suspected discontinuity encountered at r=1.29000105e+00 (|T^5| = 1.14605594e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiC.dat") ==> Suspected discontinuity encountered at r=1.14000105e+00 (|T^5| = 1.97897041e+02) ==> Suspected discontinuity encountered at r=1.15000105e+00 (|T^5| = 1.66210638e+02) ==> Suspected discontinuity encountered at r=1.16000105e+00 (|T^5| = 1.39955917e+02) ==> Suspected discontinuity encountered at r=1.17000105e+00 (|T^5| = 1.17878994e+02) ==> Suspected discontinuity encountered at r=1.18000105e+00 (|T^5| = 9.95353614e+01) ==> Suspected discontinuity encountered at r=1.19000105e+00 (|T^5| = 8.40808765e+01) ==> Suspected discontinuity encountered at r=1.20000105e+00 (|T^5| = 7.11948509e+01) ==> Suspected discontinuity encountered at r=1.21000105e+00 (|T^5| = 6.03287374e+01) ==> Suspected discontinuity encountered at r=1.22000105e+00 (|T^5| = 5.12020149e+01) ==> Suspected discontinuity encountered at r=1.23000105e+00 (|T^5| = 4.35053197e+01) ==> Suspected discontinuity encountered at r=1.24000105e+00 (|T^5| = 3.70237406e+01) ==> Suspected discontinuity encountered at r=1.25000105e+00 (|T^5| = 3.15539770e+01) ==> Suspected discontinuity encountered at r=1.26000105e+00 (|T^5| = 2.69018072e+01) ==> Suspected discontinuity encountered at r=1.27000105e+00 (|T^5| = 2.29898993e+01) ==> Suspected discontinuity encountered at r=1.28000105e+00 (|T^5| = 1.96684752e+01) ==> Suspected discontinuity encountered at r=1.29000105e+00 (|T^5| = 1.68140432e+01) ==> Suspected discontinuity encountered at r=1.30000105e+00 (|T^5| = 1.44515996e+01) ==> Suspected discontinuity encountered at r=1.31000105e+00 (|T^5| = 1.23734391e+01) ==> Suspected discontinuity encountered at r=1.32000105e+00 (|T^5| = 1.06446021e+01) ==> Suspected discontinuity encountered at r=1.33000105e+00 (|T^5| = 9.16206463e+00) ==> Suspected discontinuity encountered at r=1.34000105e+00 (|T^5| = 7.87777598e+00) ==> Suspected discontinuity encountered at r=1.35000105e+00 (|T^5| = 6.80329982e+00) ==> Suspected discontinuity encountered at r=1.36000105e+00 (|T^5| = 5.86537994e+00) ==> Suspected discontinuity encountered at r=1.37000105e+00 (|T^5| = 5.07081530e+00) ==> Suspected discontinuity encountered at r=1.38000105e+00 (|T^5| = 4.38596555e+00) ==> Suspected discontinuity encountered at r=1.39000105e+00 (|T^5| = 3.79706278e+00) ==> Suspected discontinuity encountered at r=1.40000105e+00 (|T^5| = 3.29019566e+00) ==> Suspected discontinuity encountered at r=1.41000105e+00 (|T^5| = 2.85674840e+00) ==> Suspected discontinuity encountered at r=1.42000105e+00 (|T^5| = 2.47989650e+00) ==> Suspected discontinuity encountered at r=1.43000105e+00 (|T^5| = 2.15340477e+00) ==> Suspected discontinuity encountered at r=1.44000105e+00 (|T^5| = 1.88038242e+00) ==> Suspected discontinuity encountered at r=1.45000105e+00 (|T^5| = 1.63037090e+00) ==> Suspected discontinuity encountered at r=1.46000105e+00 (|T^5| = 1.42699857e+00) ==> Suspected discontinuity encountered at r=1.47000105e+00 (|T^5| = 1.24151702e+00) ==> Suspected discontinuity encountered at r=1.48000105e+00 (|T^5| = 1.08694564e+00) ==> Suspected discontinuity encountered at r=7.95000105e+00 (|T^5| = 5.47583315e+01) ----------------------------------------------------------------------------------------------------- DIMER Bi--Ca ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.23999794e+00 -5.24801386e-01 33 67 none Cutoff separation: 1.15460500e+01 -7.23408204e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -7.23408204e-13 yes 1st-Deriv 2.66454271e-04 ** NO ** 2nd-Deriv -1.61475040e-04 ** NO ** 3rd-Deriv 1.11806282e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.62000,11.54605] at 993 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BiCa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiCa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiCa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiCa.dat") ==> Suspected discontinuity encountered at r=1.63999897e+00 (|T^5| = 1.69644738e+00) ==> Suspected discontinuity encountered at r=1.64999897e+00 (|T^5| = 1.50933432e+00) ==> Suspected discontinuity encountered at r=1.65999897e+00 (|T^5| = 1.33437590e+00) ==> Suspected discontinuity encountered at r=1.66999897e+00 (|T^5| = 1.18573207e+00) ==> Suspected discontinuity encountered at r=1.67999897e+00 (|T^5| = 1.04909253e+00) ----------------------------------------------------------------------------------------------------- DIMER Bi--Cd ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.92000083e+00 -2.79912224e-01 34 68 none Cutoff separation: 1.04057000e+01 -1.19793026e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.19793026e-12 yes 1st-Deriv 1.57693564e-04 ** NO ** 2nd-Deriv -1.06037338e-04 ** NO ** 3rd-Deriv 8.14670068e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.46000,10.40570] at 895 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BiCd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiCd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiCd.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiCd.dat") ==> Suspected discontinuity encountered at r=1.48000042e+00 (|T^5| = 2.00940595e+00) ==> Suspected discontinuity encountered at r=1.49000042e+00 (|T^5| = 1.76983775e+00) ==> Suspected discontinuity encountered at r=1.50000042e+00 (|T^5| = 1.53902527e+00) ==> Suspected discontinuity encountered at r=1.51000042e+00 (|T^5| = 1.35578007e+00) ==> Suspected discontinuity encountered at r=1.52000042e+00 (|T^5| = 1.18272174e+00) ==> Suspected discontinuity encountered at r=1.53000042e+00 (|T^5| = 1.04027695e+00) ----------------------------------------------------------------------------------------------------- DIMER Bi--Ce ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.52000170e+00 -2.30976180e+00 33 66 none Cutoff separation: 1.25438500e+01 -3.44163066e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -3.44163066e-13 yes 1st-Deriv 1.07944825e-03 ** NO ** 2nd-Deriv -6.02125638e-04 ** NO ** 3rd-Deriv 3.83751872e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.76000,12.54385] at 1079 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BiCe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiCe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiCe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiCe.dat") ==> Suspected discontinuity encountered at r=1.78000085e+00 (|T^5| = 3.97163067e+00) ==> Suspected discontinuity encountered at r=1.79000085e+00 (|T^5| = 3.53183549e+00) ==> Suspected discontinuity encountered at r=1.80000085e+00 (|T^5| = 3.13960343e+00) ==> Suspected discontinuity encountered at r=1.81000085e+00 (|T^5| = 2.84318833e+00) ==> Suspected discontinuity encountered at r=1.82000085e+00 (|T^5| = 2.52882225e+00) ==> Suspected discontinuity encountered at r=1.83000085e+00 (|T^5| = 2.28074831e+00) ==> Suspected discontinuity encountered at r=1.84000085e+00 (|T^5| = 2.03468575e+00) ==> Suspected discontinuity encountered at r=1.85000085e+00 (|T^5| = 1.81283793e+00) ==> Suspected discontinuity encountered at r=1.86000085e+00 (|T^5| = 1.66170065e+00) ==> Suspected discontinuity encountered at r=1.87000085e+00 (|T^5| = 1.48168241e+00) ==> Suspected discontinuity encountered at r=1.88000085e+00 (|T^5| = 1.29656324e+00) ==> Suspected discontinuity encountered at r=1.89000085e+00 (|T^5| = 1.22379662e+00) ==> Suspected discontinuity encountered at r=1.90000085e+00 (|T^5| = 1.05981786e+00) ==> Suspected discontinuity encountered at r=1.25100008e+01 (|T^5| = 3.90963727e+00) ----------------------------------------------------------------------------------------------------- DIMER Bi--Cf ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.16000006e+00 -1.13542116e+00 33 67 none Cutoff separation: 1.12609500e+01 -1.61443927e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.61443927e-12 yes 1st-Deriv 5.91081914e-04 ** NO ** 2nd-Deriv -3.67272819e-04 ** NO ** 3rd-Deriv 2.60740202e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.58000,11.26095] at 969 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BiCf.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiCf.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiCf.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiCf.dat") ==> Suspected discontinuity encountered at r=1.60000003e+00 (|T^5| = 4.45300047e+00) ==> Suspected discontinuity encountered at r=1.61000003e+00 (|T^5| = 3.95829434e+00) ==> Suspected discontinuity encountered at r=1.62000003e+00 (|T^5| = 3.45756063e+00) ==> Suspected discontinuity encountered at r=1.63000003e+00 (|T^5| = 3.10332778e+00) ==> Suspected discontinuity encountered at r=1.64000003e+00 (|T^5| = 2.70357579e+00) ==> Suspected discontinuity encountered at r=1.65000003e+00 (|T^5| = 2.42887654e+00) ==> Suspected discontinuity encountered at r=1.66000003e+00 (|T^5| = 2.13366246e+00) ==> Suspected discontinuity encountered at r=1.67000003e+00 (|T^5| = 1.89709591e+00) ==> Suspected discontinuity encountered at r=1.68000003e+00 (|T^5| = 1.69150342e+00) ==> Suspected discontinuity encountered at r=1.69000003e+00 (|T^5| = 1.48756488e+00) ==> Suspected discontinuity encountered at r=1.70000003e+00 (|T^5| = 1.33113969e+00) ==> Suspected discontinuity encountered at r=1.71000003e+00 (|T^5| = 1.20606050e+00) ==> Suspected discontinuity encountered at r=1.72000003e+00 (|T^5| = 1.02809121e+00) ==> Suspected discontinuity encountered at r=1.12300000e+01 (|T^5| = 4.27378611e+00) ----------------------------------------------------------------------------------------------------- DIMER Bi--Cl ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.49999799e+00 -3.05064592e+00 32 64 none Cutoff separation: 8.90896499e+00 -1.24363389e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.24363389e-11 yes 1st-Deriv 2.00739272e-03 ** NO ** 2nd-Deriv -1.57659897e-03 ** NO ** 3rd-Deriv 1.41477781e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.25000,8.90896] at 766 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BiCl.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiCl.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiCl.dat") ==> Suspected discontinuity encountered at r=1.26999899e+00 (|T^5| = 4.83260556e+00) ==> Suspected discontinuity encountered at r=1.27999899e+00 (|T^5| = 4.16550847e+00) ==> Suspected discontinuity encountered at r=1.28999899e+00 (|T^5| = 3.59458348e+00) ==> Suspected discontinuity encountered at r=1.29999899e+00 (|T^5| = 3.10544722e+00) ==> Suspected discontinuity encountered at r=1.30999899e+00 (|T^5| = 2.68584457e+00) ==> Suspected discontinuity encountered at r=1.31999899e+00 (|T^5| = 2.32553157e+00) ==> Suspected discontinuity encountered at r=1.32999899e+00 (|T^5| = 2.01568006e+00) ==> Suspected discontinuity encountered at r=1.33999899e+00 (|T^5| = 1.74903031e+00) ==> Suspected discontinuity encountered at r=1.34999899e+00 (|T^5| = 1.51920206e+00) ==> Suspected discontinuity encountered at r=1.35999899e+00 (|T^5| = 1.32098709e+00) ==> Suspected discontinuity encountered at r=1.36999899e+00 (|T^5| = 1.14974425e+00) ==> Suspected discontinuity encountered at r=1.37999899e+00 (|T^5| = 1.00177855e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiCl.dat") ==> Suspected discontinuity encountered at r=1.26999899e+00 (|T^5| = 7.20661308e+01) ==> Suspected discontinuity encountered at r=1.27999899e+00 (|T^5| = 6.16203061e+01) ==> Suspected discontinuity encountered at r=1.28999899e+00 (|T^5| = 5.28096872e+01) ==> Suspected discontinuity encountered at r=1.29999899e+00 (|T^5| = 4.52344319e+01) ==> Suspected discontinuity encountered at r=1.30999899e+00 (|T^5| = 3.88531013e+01) ==> Suspected discontinuity encountered at r=1.31999899e+00 (|T^5| = 3.33576777e+01) ==> Suspected discontinuity encountered at r=1.32999899e+00 (|T^5| = 2.87275851e+01) ==> Suspected discontinuity encountered at r=1.33999899e+00 (|T^5| = 2.47222659e+01) ==> Suspected discontinuity encountered at r=1.34999899e+00 (|T^5| = 2.13229226e+01) ==> Suspected discontinuity encountered at r=1.35999899e+00 (|T^5| = 1.84000523e+01) ==> Suspected discontinuity encountered at r=1.36999899e+00 (|T^5| = 1.59091490e+01) ==> Suspected discontinuity encountered at r=1.37999899e+00 (|T^5| = 1.37494345e+01) ==> Suspected discontinuity encountered at r=1.38999899e+00 (|T^5| = 1.19092907e+01) ==> Suspected discontinuity encountered at r=1.39999899e+00 (|T^5| = 1.03300054e+01) ==> Suspected discontinuity encountered at r=1.40999899e+00 (|T^5| = 8.94770138e+00) ==> Suspected discontinuity encountered at r=1.41999899e+00 (|T^5| = 7.79107334e+00) ==> Suspected discontinuity encountered at r=1.42999899e+00 (|T^5| = 6.75812300e+00) ==> Suspected discontinuity encountered at r=1.43999899e+00 (|T^5| = 5.88074150e+00) ==> Suspected discontinuity encountered at r=1.44999899e+00 (|T^5| = 5.13925245e+00) ==> Suspected discontinuity encountered at r=1.45999899e+00 (|T^5| = 4.45821736e+00) ==> Suspected discontinuity encountered at r=1.46999899e+00 (|T^5| = 3.90613121e+00) ==> Suspected discontinuity encountered at r=1.47999899e+00 (|T^5| = 3.41283136e+00) ==> Suspected discontinuity encountered at r=1.48999899e+00 (|T^5| = 2.96701205e+00) ==> Suspected discontinuity encountered at r=1.49999899e+00 (|T^5| = 2.61889700e+00) ==> Suspected discontinuity encountered at r=1.50999899e+00 (|T^5| = 2.27577852e+00) ==> Suspected discontinuity encountered at r=1.51999899e+00 (|T^5| = 2.00418848e+00) ==> Suspected discontinuity encountered at r=1.52999899e+00 (|T^5| = 1.75694471e+00) ==> Suspected discontinuity encountered at r=1.53999899e+00 (|T^5| = 1.54163256e+00) ==> Suspected discontinuity encountered at r=1.54999899e+00 (|T^5| = 1.35296924e+00) ==> Suspected discontinuity encountered at r=1.55999899e+00 (|T^5| = 1.19517822e+00) ==> Suspected discontinuity encountered at r=1.56999899e+00 (|T^5| = 1.04795628e+00) ----------------------------------------------------------------------------------------------------- DIMER Bi--Cm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.17000120e+00 -1.98052020e+00 33 66 none Cutoff separation: 1.12966000e+01 -3.81295689e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -3.81295689e-13 yes 1st-Deriv 1.02776761e-03 ** NO ** 2nd-Deriv -6.36595150e-04 ** NO ** 3rd-Deriv 4.50515574e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.58500,11.29660] at 972 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BiCm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiCm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiCm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiCm.dat") ==> Suspected discontinuity encountered at r=1.60500060e+00 (|T^5| = 7.57950184e+00) ==> Suspected discontinuity encountered at r=1.61500060e+00 (|T^5| = 6.73508009e+00) ==> Suspected discontinuity encountered at r=1.62500060e+00 (|T^5| = 5.91153052e+00) ==> Suspected discontinuity encountered at r=1.63500060e+00 (|T^5| = 5.24840588e+00) ==> Suspected discontinuity encountered at r=1.64500060e+00 (|T^5| = 4.65566012e+00) ==> Suspected discontinuity encountered at r=1.65500060e+00 (|T^5| = 4.11085749e+00) ==> Suspected discontinuity encountered at r=1.66500060e+00 (|T^5| = 3.65544169e+00) ==> Suspected discontinuity encountered at r=1.67500060e+00 (|T^5| = 3.23586991e+00) ==> Suspected discontinuity encountered at r=1.68500060e+00 (|T^5| = 2.87675439e+00) ==> Suspected discontinuity encountered at r=1.69500060e+00 (|T^5| = 2.54678514e+00) ==> Suspected discontinuity encountered at r=1.70500060e+00 (|T^5| = 2.31219010e+00) ==> Suspected discontinuity encountered at r=1.71500060e+00 (|T^5| = 1.99275352e+00) ==> Suspected discontinuity encountered at r=1.72500060e+00 (|T^5| = 1.79777385e+00) ==> Suspected discontinuity encountered at r=1.73500060e+00 (|T^5| = 1.61032399e+00) ==> Suspected discontinuity encountered at r=1.74500060e+00 (|T^5| = 1.44424966e+00) ==> Suspected discontinuity encountered at r=1.75500060e+00 (|T^5| = 1.25241984e+00) ==> Suspected discontinuity encountered at r=1.76500060e+00 (|T^5| = 1.16915852e+00) ==> Suspected discontinuity encountered at r=1.12650006e+01 (|T^5| = 1.24880610e+01) ----------------------------------------------------------------------------------------------------- DIMER Bi--Cn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.69999827e+00 -2.91279556e-01 32 64 none Cutoff separation: 9.62168499e+00 -1.08646631e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.08646631e-12 yes 1st-Deriv 1.77470568e-04 ** NO ** 2nd-Deriv -1.29059908e-04 ** NO ** 3rd-Deriv 1.07234484e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.35000,9.62168] at 828 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BiCn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiCn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiCn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiCn.dat") ==> Suspected discontinuity encountered at r=1.36999914e+00 (|T^5| = 3.82801372e+00) ==> Suspected discontinuity encountered at r=1.37999914e+00 (|T^5| = 3.31018951e+00) ==> Suspected discontinuity encountered at r=1.38999914e+00 (|T^5| = 2.86094296e+00) ==> Suspected discontinuity encountered at r=1.39999914e+00 (|T^5| = 2.48585758e+00) ==> Suspected discontinuity encountered at r=1.40999914e+00 (|T^5| = 2.15324691e+00) ==> Suspected discontinuity encountered at r=1.41999914e+00 (|T^5| = 1.87281383e+00) ==> Suspected discontinuity encountered at r=1.42999914e+00 (|T^5| = 1.62537836e+00) ==> Suspected discontinuity encountered at r=1.43999914e+00 (|T^5| = 1.41642572e+00) ==> Suspected discontinuity encountered at r=1.44999914e+00 (|T^5| = 1.23454430e+00) ==> Suspected discontinuity encountered at r=1.45999914e+00 (|T^5| = 1.07285853e+00) ==> Suspected discontinuity encountered at r=9.58999914e+00 (|T^5| = 2.72275126e+00) ----------------------------------------------------------------------------------------------------- DIMER Bi--Co ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.73999721e+00 -1.62857072e+00 32 64 none Cutoff separation: 9.76423000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 9.77765024e-04 ** NO ** 2nd-Deriv -7.00714025e-04 ** NO ** 3rd-Deriv 5.73449615e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.37000,9.76423] at 840 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BiCo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiCo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiCo.dat") ==> Suspected discontinuity encountered at r=1.38999860e+00 (|T^5| = 1.40203338e+00) ==> Suspected discontinuity encountered at r=1.39999860e+00 (|T^5| = 1.22399736e+00) ==> Suspected discontinuity encountered at r=1.40999860e+00 (|T^5| = 1.06960852e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiCo.dat") ==> Suspected discontinuity encountered at r=1.38999860e+00 (|T^5| = 1.91291011e+01) ==> Suspected discontinuity encountered at r=1.39999860e+00 (|T^5| = 1.65516443e+01) ==> Suspected discontinuity encountered at r=1.40999860e+00 (|T^5| = 1.43849816e+01) ==> Suspected discontinuity encountered at r=1.41999860e+00 (|T^5| = 1.24713550e+01) ==> Suspected discontinuity encountered at r=1.42999860e+00 (|T^5| = 1.08583189e+01) ==> Suspected discontinuity encountered at r=1.43999860e+00 (|T^5| = 9.45164548e+00) ==> Suspected discontinuity encountered at r=1.44999860e+00 (|T^5| = 8.21007845e+00) ==> Suspected discontinuity encountered at r=1.45999860e+00 (|T^5| = 7.19075494e+00) ==> Suspected discontinuity encountered at r=1.46999860e+00 (|T^5| = 6.24808307e+00) ==> Suspected discontinuity encountered at r=1.47999860e+00 (|T^5| = 5.47911832e+00) ==> Suspected discontinuity encountered at r=1.48999860e+00 (|T^5| = 4.76735780e+00) ==> Suspected discontinuity encountered at r=1.49999860e+00 (|T^5| = 4.19850613e+00) ==> Suspected discontinuity encountered at r=1.50999860e+00 (|T^5| = 3.65368268e+00) ==> Suspected discontinuity encountered at r=1.51999860e+00 (|T^5| = 3.21899452e+00) ==> Suspected discontinuity encountered at r=1.52999860e+00 (|T^5| = 2.81313630e+00) ==> Suspected discontinuity encountered at r=1.53999860e+00 (|T^5| = 2.48208283e+00) ==> Suspected discontinuity encountered at r=1.54999860e+00 (|T^5| = 2.16878136e+00) ==> Suspected discontinuity encountered at r=1.55999860e+00 (|T^5| = 1.91666474e+00) ==> Suspected discontinuity encountered at r=1.56999860e+00 (|T^5| = 1.68228568e+00) ==> Suspected discontinuity encountered at r=1.57999860e+00 (|T^5| = 1.48751439e+00) ==> Suspected discontinuity encountered at r=1.58999860e+00 (|T^5| = 1.30412579e+00) ==> Suspected discontinuity encountered at r=1.59999860e+00 (|T^5| = 1.15690617e+00) ==> Suspected discontinuity encountered at r=1.60999860e+00 (|T^5| = 1.02045108e+00) ----------------------------------------------------------------------------------------------------- DIMER Bi--Cr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.87000077e+00 -1.78608093e+00 34 68 none Cutoff separation: 1.02274950e+01 -3.13767935e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -3.13767935e-12 yes 1st-Deriv 1.02376820e-03 ** NO ** 2nd-Deriv -7.00403816e-04 ** NO ** 3rd-Deriv 5.47486569e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.43500,10.22749] at 880 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BiCr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiCr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiCr.dat") ==> Suspected discontinuity encountered at r=1.45500038e+00 (|T^5| = 1.12843797e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiCr.dat") ==> Suspected discontinuity encountered at r=1.45500038e+00 (|T^5| = 1.47007730e+01) ==> Suspected discontinuity encountered at r=1.46500038e+00 (|T^5| = 1.28151887e+01) ==> Suspected discontinuity encountered at r=1.47500038e+00 (|T^5| = 1.11902756e+01) ==> Suspected discontinuity encountered at r=1.48500038e+00 (|T^5| = 9.78938921e+00) ==> Suspected discontinuity encountered at r=1.49500038e+00 (|T^5| = 8.54648065e+00) ==> Suspected discontinuity encountered at r=1.50500038e+00 (|T^5| = 7.49756969e+00) ==> Suspected discontinuity encountered at r=1.51500038e+00 (|T^5| = 6.56492453e+00) ==> Suspected discontinuity encountered at r=1.52500038e+00 (|T^5| = 5.75079105e+00) ==> Suspected discontinuity encountered at r=1.53500038e+00 (|T^5| = 5.05391331e+00) ==> Suspected discontinuity encountered at r=1.54500038e+00 (|T^5| = 4.44819875e+00) ==> Suspected discontinuity encountered at r=1.55500038e+00 (|T^5| = 3.88342368e+00) ==> Suspected discontinuity encountered at r=1.56500038e+00 (|T^5| = 3.45837132e+00) ==> Suspected discontinuity encountered at r=1.57500038e+00 (|T^5| = 3.00547781e+00) ==> Suspected discontinuity encountered at r=1.58500038e+00 (|T^5| = 2.67848822e+00) ==> Suspected discontinuity encountered at r=1.59500038e+00 (|T^5| = 2.34248963e+00) ==> Suspected discontinuity encountered at r=1.60500038e+00 (|T^5| = 2.08273098e+00) ==> Suspected discontinuity encountered at r=1.61500038e+00 (|T^5| = 1.82886114e+00) ==> Suspected discontinuity encountered at r=1.62500038e+00 (|T^5| = 1.62398335e+00) ==> Suspected discontinuity encountered at r=1.63500038e+00 (|T^5| = 1.43579361e+00) ==> Suspected discontinuity encountered at r=1.64500038e+00 (|T^5| = 1.26591677e+00) ==> Suspected discontinuity encountered at r=1.65500038e+00 (|T^5| = 1.13051929e+00) ==> Suspected discontinuity encountered at r=1.01950004e+01 (|T^5| = 1.99248054e+01) ----------------------------------------------------------------------------------------------------- DIMER Bi--Cs ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.92000228e+00 -9.29983816e-01 34 68 none Cutoff separation: 1.39692500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.90278723e-04 ** NO ** 2nd-Deriv -1.95492020e-04 ** NO ** 3rd-Deriv 1.11835289e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.96000,13.96925] at 1201 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BiCs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiCs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiCs.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiCs.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Bi--Cu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.79999841e+00 -2.06016136e+00 34 68 none Cutoff separation: 9.97804500e+00 -2.99178130e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -2.99178130e-12 yes 1st-Deriv 1.21038380e-03 ** NO ** 2nd-Deriv -8.48777367e-04 ** NO ** 3rd-Deriv 6.80052702e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.40000,9.97804] at 858 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BiCu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiCu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiCu.dat") ==> Suspected discontinuity encountered at r=1.41999921e+00 (|T^5| = 1.53495421e+00) ==> Suspected discontinuity encountered at r=1.42999921e+00 (|T^5| = 1.34388392e+00) ==> Suspected discontinuity encountered at r=1.43999921e+00 (|T^5| = 1.17762859e+00) ==> Suspected discontinuity encountered at r=1.44999921e+00 (|T^5| = 1.03292617e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiCu.dat") ==> Suspected discontinuity encountered at r=1.41999921e+00 (|T^5| = 2.05135353e+01) ==> Suspected discontinuity encountered at r=1.42999921e+00 (|T^5| = 1.77562085e+01) ==> Suspected discontinuity encountered at r=1.43999921e+00 (|T^5| = 1.55427014e+01) ==> Suspected discontinuity encountered at r=1.44999921e+00 (|T^5| = 1.34560002e+01) ==> Suspected discontinuity encountered at r=1.45999921e+00 (|T^5| = 1.18063591e+01) ==> Suspected discontinuity encountered at r=1.46999921e+00 (|T^5| = 1.02494448e+01) ==> Suspected discontinuity encountered at r=1.47999921e+00 (|T^5| = 8.97123117e+00) ==> Suspected discontinuity encountered at r=1.48999921e+00 (|T^5| = 7.86129264e+00) ==> Suspected discontinuity encountered at r=1.49999921e+00 (|T^5| = 6.84356969e+00) ==> Suspected discontinuity encountered at r=1.50999921e+00 (|T^5| = 6.03049555e+00) ==> Suspected discontinuity encountered at r=1.51999921e+00 (|T^5| = 5.25960294e+00) ==> Suspected discontinuity encountered at r=1.52999921e+00 (|T^5| = 4.62585526e+00) ==> Suspected discontinuity encountered at r=1.53999921e+00 (|T^5| = 4.06840071e+00) ==> Suspected discontinuity encountered at r=1.54999921e+00 (|T^5| = 3.55726212e+00) ==> Suspected discontinuity encountered at r=1.55999921e+00 (|T^5| = 3.15257427e+00) ==> Suspected discontinuity encountered at r=1.56999921e+00 (|T^5| = 2.75185661e+00) ==> Suspected discontinuity encountered at r=1.57999921e+00 (|T^5| = 2.44140934e+00) ==> Suspected discontinuity encountered at r=1.58999921e+00 (|T^5| = 2.14705221e+00) ==> Suspected discontinuity encountered at r=1.59999921e+00 (|T^5| = 1.88960190e+00) ==> Suspected discontinuity encountered at r=1.60999921e+00 (|T^5| = 1.67821775e+00) ==> Suspected discontinuity encountered at r=1.61999921e+00 (|T^5| = 1.47533259e+00) ==> Suspected discontinuity encountered at r=1.62999921e+00 (|T^5| = 1.30859617e+00) ==> Suspected discontinuity encountered at r=1.63999921e+00 (|T^5| = 1.15802853e+00) ==> Suspected discontinuity encountered at r=1.64999921e+00 (|T^5| = 1.02417785e+00) ----------------------------------------------------------------------------------------------------- DIMER Bi--Db ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.97000090e+00 -2.73483572e+00 34 68 none Cutoff separation: 1.05838500e+01 -4.43316347e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -4.43316347e-12 yes 1st-Deriv 1.51481069e-03 ** NO ** 2nd-Deriv -1.00145360e-03 ** NO ** 3rd-Deriv 7.56452015e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.48500,10.58385] at 910 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BiDb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiDb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiDb.dat") ==> Suspected discontinuity encountered at r=1.50500045e+00 (|T^5| = 1.37423134e+00) ==> Suspected discontinuity encountered at r=1.51500045e+00 (|T^5| = 1.21207995e+00) ==> Suspected discontinuity encountered at r=1.52500045e+00 (|T^5| = 1.07006508e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiDb.dat") ==> Suspected discontinuity encountered at r=1.50500045e+00 (|T^5| = 1.73716689e+01) ==> Suspected discontinuity encountered at r=1.51500045e+00 (|T^5| = 1.51093490e+01) ==> Suspected discontinuity encountered at r=1.52500045e+00 (|T^5| = 1.33224496e+01) ==> Suspected discontinuity encountered at r=1.53500045e+00 (|T^5| = 1.16518924e+01) ==> Suspected discontinuity encountered at r=1.54500045e+00 (|T^5| = 1.02745729e+01) ==> Suspected discontinuity encountered at r=1.55500045e+00 (|T^5| = 8.99790427e+00) ==> Suspected discontinuity encountered at r=1.56500045e+00 (|T^5| = 7.95535859e+00) ==> Suspected discontinuity encountered at r=1.57500045e+00 (|T^5| = 6.95582943e+00) ==> Suspected discontinuity encountered at r=1.58500045e+00 (|T^5| = 6.18189527e+00) ==> Suspected discontinuity encountered at r=1.59500045e+00 (|T^5| = 5.43146315e+00) ==> Suspected discontinuity encountered at r=1.60500045e+00 (|T^5| = 4.77725729e+00) ==> Suspected discontinuity encountered at r=1.61500045e+00 (|T^5| = 4.25685644e+00) ==> Suspected discontinuity encountered at r=1.62500045e+00 (|T^5| = 3.73522047e+00) ==> Suspected discontinuity encountered at r=1.63500045e+00 (|T^5| = 3.31115459e+00) ==> Suspected discontinuity encountered at r=1.64500045e+00 (|T^5| = 2.94118665e+00) ==> Suspected discontinuity encountered at r=1.65500045e+00 (|T^5| = 2.59936748e+00) ==> Suspected discontinuity encountered at r=1.66500045e+00 (|T^5| = 2.30110607e+00) ==> Suspected discontinuity encountered at r=1.67500045e+00 (|T^5| = 2.04814059e+00) ==> Suspected discontinuity encountered at r=1.68500045e+00 (|T^5| = 1.81997126e+00) ==> Suspected discontinuity encountered at r=1.69500045e+00 (|T^5| = 1.60202496e+00) ==> Suspected discontinuity encountered at r=1.70500045e+00 (|T^5| = 1.46089822e+00) ==> Suspected discontinuity encountered at r=1.71500045e+00 (|T^5| = 1.26172288e+00) ==> Suspected discontinuity encountered at r=1.72500045e+00 (|T^5| = 1.12969940e+00) ==> Suspected discontinuity encountered at r=1.73500045e+00 (|T^5| = 1.02768921e+00) ----------------------------------------------------------------------------------------------------- DIMER Bi--Ds ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.75999948e+00 -2.42207097e+00 32 64 none Cutoff separation: 9.83550001e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.44363975e-03 ** NO ** 2nd-Deriv -1.02704181e-03 ** NO ** 3rd-Deriv 8.34281017e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.38000,9.83550] at 846 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BiDs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiDs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiDs.dat") ==> Suspected discontinuity encountered at r=1.39999974e+00 (|T^5| = 1.98644617e+00) ==> Suspected discontinuity encountered at r=1.40999974e+00 (|T^5| = 1.73586947e+00) ==> Suspected discontinuity encountered at r=1.41999974e+00 (|T^5| = 1.51831652e+00) ==> Suspected discontinuity encountered at r=1.42999974e+00 (|T^5| = 1.32927956e+00) ==> Suspected discontinuity encountered at r=1.43999974e+00 (|T^5| = 1.16487323e+00) ==> Suspected discontinuity encountered at r=1.44999974e+00 (|T^5| = 1.02170437e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiDs.dat") ==> Suspected discontinuity encountered at r=1.39999974e+00 (|T^5| = 2.68949816e+01) ==> Suspected discontinuity encountered at r=1.40999974e+00 (|T^5| = 2.33177783e+01) ==> Suspected discontinuity encountered at r=1.41999974e+00 (|T^5| = 2.02478451e+01) ==> Suspected discontinuity encountered at r=1.42999974e+00 (|T^5| = 1.76363923e+01) ==> Suspected discontinuity encountered at r=1.43999974e+00 (|T^5| = 1.53086386e+01) ==> Suspected discontinuity encountered at r=1.44999974e+00 (|T^5| = 1.33604979e+01) ==> Suspected discontinuity encountered at r=1.45999974e+00 (|T^5| = 1.16464685e+01) ==> Suspected discontinuity encountered at r=1.46999974e+00 (|T^5| = 1.01435480e+01) ==> Suspected discontinuity encountered at r=1.47999974e+00 (|T^5| = 8.88951412e+00) ==> Suspected discontinuity encountered at r=1.48999974e+00 (|T^5| = 7.75780366e+00) ==> Suspected discontinuity encountered at r=1.49999974e+00 (|T^5| = 6.77955146e+00) ==> Suspected discontinuity encountered at r=1.50999974e+00 (|T^5| = 5.96026238e+00) ==> Suspected discontinuity encountered at r=1.51999974e+00 (|T^5| = 5.20998291e+00) ==> Suspected discontinuity encountered at r=1.52999974e+00 (|T^5| = 4.56535504e+00) ==> Suspected discontinuity encountered at r=1.53999974e+00 (|T^5| = 4.03181886e+00) ==> Suspected discontinuity encountered at r=1.54999974e+00 (|T^5| = 3.51624979e+00) ==> Suspected discontinuity encountered at r=1.55999974e+00 (|T^5| = 3.11543846e+00) ==> Suspected discontinuity encountered at r=1.56999974e+00 (|T^5| = 2.72688816e+00) ==> Suspected discontinuity encountered at r=1.57999974e+00 (|T^5| = 2.41527169e+00) ==> Suspected discontinuity encountered at r=1.58999974e+00 (|T^5| = 2.11509514e+00) ==> Suspected discontinuity encountered at r=1.59999974e+00 (|T^5| = 1.88035351e+00) ==> Suspected discontinuity encountered at r=1.60999974e+00 (|T^5| = 1.65164294e+00) ==> Suspected discontinuity encountered at r=1.61999974e+00 (|T^5| = 1.46370242e+00) ==> Suspected discontinuity encountered at r=1.62999974e+00 (|T^5| = 1.29429685e+00) ==> Suspected discontinuity encountered at r=1.63999974e+00 (|T^5| = 1.14110110e+00) ==> Suspected discontinuity encountered at r=1.64999974e+00 (|T^5| = 1.01656473e+00) ----------------------------------------------------------------------------------------------------- DIMER Bi--Dy ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.39999928e+00 -1.19683898e+00 33 67 none Cutoff separation: 1.21162000e+01 -5.97955279e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -5.97955279e-13 yes 1st-Deriv 5.79077911e-04 ** NO ** 2nd-Deriv -3.34415741e-04 ** NO ** 3rd-Deriv 2.20655379e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.70000,12.11620] at 1042 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BiDy.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiDy.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiDy.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiDy.dat") ==> Suspected discontinuity encountered at r=1.71999964e+00 (|T^5| = 2.61404962e+00) ==> Suspected discontinuity encountered at r=1.72999964e+00 (|T^5| = 2.39982914e+00) ==> Suspected discontinuity encountered at r=1.73999964e+00 (|T^5| = 2.12843254e+00) ==> Suspected discontinuity encountered at r=1.74999964e+00 (|T^5| = 1.89309991e+00) ==> Suspected discontinuity encountered at r=1.75999964e+00 (|T^5| = 1.68843200e+00) ==> Suspected discontinuity encountered at r=1.76999964e+00 (|T^5| = 1.51904063e+00) ==> Suspected discontinuity encountered at r=1.77999964e+00 (|T^5| = 1.33590146e+00) ==> Suspected discontinuity encountered at r=1.78999964e+00 (|T^5| = 1.21602408e+00) ==> Suspected discontinuity encountered at r=1.79999964e+00 (|T^5| = 1.07751707e+00) ----------------------------------------------------------------------------------------------------- DIMER Bi--Er ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.37000148e+00 -1.23836116e+00 33 66 none Cutoff separation: 1.20093000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 6.04501317e-04 ** NO ** 2nd-Deriv -3.52212286e-04 ** NO ** 3rd-Deriv 2.34392167e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.68500,12.00930] at 1033 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BiEr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiEr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiEr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiEr.dat") ==> Suspected discontinuity encountered at r=1.70500074e+00 (|T^5| = 3.01799817e+00) ==> Suspected discontinuity encountered at r=1.71500074e+00 (|T^5| = 2.58953882e+00) ==> Suspected discontinuity encountered at r=1.72500074e+00 (|T^5| = 2.35707607e+00) ==> Suspected discontinuity encountered at r=1.73500074e+00 (|T^5| = 2.09332755e+00) ==> Suspected discontinuity encountered at r=1.74500074e+00 (|T^5| = 1.86681486e+00) ==> Suspected discontinuity encountered at r=1.75500074e+00 (|T^5| = 1.66733962e+00) ==> Suspected discontinuity encountered at r=1.76500074e+00 (|T^5| = 1.47902426e+00) ==> Suspected discontinuity encountered at r=1.77500074e+00 (|T^5| = 1.33776881e+00) ==> Suspected discontinuity encountered at r=1.78500074e+00 (|T^5| = 1.17976589e+00) ==> Suspected discontinuity encountered at r=1.79500074e+00 (|T^5| = 1.06441827e+00) ----------------------------------------------------------------------------------------------------- DIMER Bi--Es ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.13000226e+00 -1.13542116e+00 33 66 none Cutoff separation: 1.11540500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 5.96746727e-04 ** NO ** 2nd-Deriv -3.74351827e-04 ** NO ** 3rd-Deriv 2.68241424e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.56500,11.15405] at 959 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BiEs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiEs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiEs.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiEs.dat") ==> Suspected discontinuity encountered at r=1.58500113e+00 (|T^5| = 4.80176778e+00) ==> Suspected discontinuity encountered at r=1.59500113e+00 (|T^5| = 4.24969319e+00) ==> Suspected discontinuity encountered at r=1.60500113e+00 (|T^5| = 3.72232800e+00) ==> Suspected discontinuity encountered at r=1.61500113e+00 (|T^5| = 3.30455570e+00) ==> Suspected discontinuity encountered at r=1.62500113e+00 (|T^5| = 2.92411928e+00) ==> Suspected discontinuity encountered at r=1.63500113e+00 (|T^5| = 2.57794480e+00) ==> Suspected discontinuity encountered at r=1.64500113e+00 (|T^5| = 2.29280599e+00) ==> Suspected discontinuity encountered at r=1.65500113e+00 (|T^5| = 2.02262744e+00) ==> Suspected discontinuity encountered at r=1.66500113e+00 (|T^5| = 1.79467899e+00) ==> Suspected discontinuity encountered at r=1.67500113e+00 (|T^5| = 1.60361423e+00) ==> Suspected discontinuity encountered at r=1.68500113e+00 (|T^5| = 1.40825314e+00) ==> Suspected discontinuity encountered at r=1.69500113e+00 (|T^5| = 1.25359723e+00) ==> Suspected discontinuity encountered at r=1.70500113e+00 (|T^5| = 1.13977979e+00) ----------------------------------------------------------------------------------------------------- DIMER Bi--Eu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.46000049e+00 -9.44684266e-01 33 66 none Cutoff separation: 1.23300000e+01 -2.00785103e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.00785103e-12 yes 1st-Deriv 4.49154203e-04 ** NO ** 2nd-Deriv -2.54887499e-04 ** NO ** 3rd-Deriv 1.65264545e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.73000,12.33000] at 1060 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BiEu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiEu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiEu.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiEu.dat") ==> Suspected discontinuity encountered at r=1.75000025e+00 (|T^5| = 1.81800546e+00) ==> Suspected discontinuity encountered at r=1.76000025e+00 (|T^5| = 1.67162563e+00) ==> Suspected discontinuity encountered at r=1.77000025e+00 (|T^5| = 1.45353011e+00) ==> Suspected discontinuity encountered at r=1.78000025e+00 (|T^5| = 1.32020870e+00) ==> Suspected discontinuity encountered at r=1.79000025e+00 (|T^5| = 1.17594538e+00) ==> Suspected discontinuity encountered at r=1.80000025e+00 (|T^5| = 1.04512531e+00) ----------------------------------------------------------------------------------------------------- DIMER Bi--F ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.04999734e+00 -1.82581103e+00 31 62 none Cutoff separation: 7.30535000e+00 -1.58062430e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.58062430e-12 yes 1st-Deriv 1.46514892e-03 ** NO ** 2nd-Deriv -1.40332057e-03 ** NO ** 3rd-Deriv 1.53571318e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.02500,7.30535] at 629 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BiF.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiF.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiF.dat") ==> Suspected discontinuity encountered at r=1.04499867e+00 (|T^5| = 1.07179027e+01) ==> Suspected discontinuity encountered at r=1.05499867e+00 (|T^5| = 8.94983274e+00) ==> Suspected discontinuity encountered at r=1.06499867e+00 (|T^5| = 7.48604407e+00) ==> Suspected discontinuity encountered at r=1.07499867e+00 (|T^5| = 6.27209298e+00) ==> Suspected discontinuity encountered at r=1.08499867e+00 (|T^5| = 5.26356507e+00) ==> Suspected discontinuity encountered at r=1.09499867e+00 (|T^5| = 4.42427184e+00) ==> Suspected discontinuity encountered at r=1.10499867e+00 (|T^5| = 3.72466032e+00) ==> Suspected discontinuity encountered at r=1.11499867e+00 (|T^5| = 3.14051128e+00) ==> Suspected discontinuity encountered at r=1.12499867e+00 (|T^5| = 2.65199780e+00) ==> Suspected discontinuity encountered at r=1.13499867e+00 (|T^5| = 2.24279362e+00) ==> Suspected discontinuity encountered at r=1.14499867e+00 (|T^5| = 1.89952190e+00) ==> Suspected discontinuity encountered at r=1.15499867e+00 (|T^5| = 1.61108968e+00) ==> Suspected discontinuity encountered at r=1.16499867e+00 (|T^5| = 1.36838253e+00) ==> Suspected discontinuity encountered at r=1.17499867e+00 (|T^5| = 1.16386294e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiF.dat") ==> Suspected discontinuity encountered at r=1.04499867e+00 (|T^5| = 1.94119013e+02) ==> Suspected discontinuity encountered at r=1.05499867e+00 (|T^5| = 1.60632179e+02) ==> Suspected discontinuity encountered at r=1.06499867e+00 (|T^5| = 1.33050987e+02) ==> Suspected discontinuity encountered at r=1.07499867e+00 (|T^5| = 1.10469305e+02) ==> Suspected discontinuity encountered at r=1.08499867e+00 (|T^5| = 9.18542834e+01) ==> Suspected discontinuity encountered at r=1.09499867e+00 (|T^5| = 7.64955437e+01) ==> Suspected discontinuity encountered at r=1.10499867e+00 (|T^5| = 6.38338618e+01) ==> Suspected discontinuity encountered at r=1.11499867e+00 (|T^5| = 5.33284620e+01) ==> Suspected discontinuity encountered at r=1.12499867e+00 (|T^5| = 4.46509149e+01) ==> Suspected discontinuity encountered at r=1.13499867e+00 (|T^5| = 3.74135803e+01) ==> Suspected discontinuity encountered at r=1.14499867e+00 (|T^5| = 3.14228146e+01) ==> Suspected discontinuity encountered at r=1.15499867e+00 (|T^5| = 2.64215952e+01) ==> Suspected discontinuity encountered at r=1.16499867e+00 (|T^5| = 2.22457608e+01) ==> Suspected discontinuity encountered at r=1.17499867e+00 (|T^5| = 1.87629056e+01) ==> Suspected discontinuity encountered at r=1.18499867e+00 (|T^5| = 1.58450984e+01) ==> Suspected discontinuity encountered at r=1.19499867e+00 (|T^5| = 1.34052699e+01) ==> Suspected discontinuity encountered at r=1.20499867e+00 (|T^5| = 1.13453616e+01) ==> Suspected discontinuity encountered at r=1.21499867e+00 (|T^5| = 9.62925920e+00) ==> Suspected discontinuity encountered at r=1.22499867e+00 (|T^5| = 8.17320286e+00) ==> Suspected discontinuity encountered at r=1.23499867e+00 (|T^5| = 6.95180429e+00) ==> Suspected discontinuity encountered at r=1.24499867e+00 (|T^5| = 5.91752226e+00) ==> Suspected discontinuity encountered at r=1.25499867e+00 (|T^5| = 5.04641525e+00) ==> Suspected discontinuity encountered at r=1.26499867e+00 (|T^5| = 4.30759942e+00) ==> Suspected discontinuity encountered at r=1.27499867e+00 (|T^5| = 3.67922128e+00) ==> Suspected discontinuity encountered at r=1.28499867e+00 (|T^5| = 3.15252454e+00) ==> Suspected discontinuity encountered at r=1.29499867e+00 (|T^5| = 2.69623762e+00) ==> Suspected discontinuity encountered at r=1.30499867e+00 (|T^5| = 2.31730780e+00) ==> Suspected discontinuity encountered at r=1.31499867e+00 (|T^5| = 1.98539449e+00) ==> Suspected discontinuity encountered at r=1.32499867e+00 (|T^5| = 1.71095863e+00) ==> Suspected discontinuity encountered at r=1.33499867e+00 (|T^5| = 1.46998718e+00) ==> Suspected discontinuity encountered at r=1.34499867e+00 (|T^5| = 1.26761116e+00) ==> Suspected discontinuity encountered at r=1.35499867e+00 (|T^5| = 1.09358067e+00) ==> Suspected discontinuity encountered at r=7.27499867e+00 (|T^5| = 6.45976791e+00) ----------------------------------------------------------------------------------------------------- DIMER Bi--Fe ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.79999841e+00 -1.56800246e+00 34 68 none Cutoff separation: 9.97804500e+00 -2.27706482e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -2.27706482e-12 yes 1st-Deriv 9.21231126e-04 ** NO ** 2nd-Deriv -6.46010076e-04 ** NO ** 3rd-Deriv 5.17592613e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.40000,9.97804] at 858 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BiFe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiFe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiFe.dat") ==> Suspected discontinuity encountered at r=1.41999921e+00 (|T^5| = 1.16826565e+00) ==> Suspected discontinuity encountered at r=1.42999921e+00 (|T^5| = 1.02284048e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiFe.dat") ==> Suspected discontinuity encountered at r=1.41999921e+00 (|T^5| = 1.56029819e+01) ==> Suspected discontinuity encountered at r=1.42999921e+00 (|T^5| = 1.35196831e+01) ==> Suspected discontinuity encountered at r=1.43999921e+00 (|T^5| = 1.18271897e+01) ==> Suspected discontinuity encountered at r=1.44999921e+00 (|T^5| = 1.02422307e+01) ==> Suspected discontinuity encountered at r=1.45999921e+00 (|T^5| = 8.98652680e+00) ==> Suspected discontinuity encountered at r=1.46999921e+00 (|T^5| = 7.80117637e+00) ==> Suspected discontinuity encountered at r=1.47999921e+00 (|T^5| = 6.82508217e+00) ==> Suspected discontinuity encountered at r=1.48999921e+00 (|T^5| = 5.98704882e+00) ==> Suspected discontinuity encountered at r=1.49999921e+00 (|T^5| = 5.20680489e+00) ==> Suspected discontinuity encountered at r=1.50999921e+00 (|T^5| = 4.58934742e+00) ==> Suspected discontinuity encountered at r=1.51999921e+00 (|T^5| = 4.00501391e+00) ==> Suspected discontinuity encountered at r=1.52999921e+00 (|T^5| = 3.51915256e+00) ==> Suspected discontinuity encountered at r=1.53999921e+00 (|T^5| = 3.09668263e+00) ==> Suspected discontinuity encountered at r=1.54999921e+00 (|T^5| = 2.70812192e+00) ==> Suspected discontinuity encountered at r=1.55999921e+00 (|T^5| = 2.39922781e+00) ==> Suspected discontinuity encountered at r=1.56999921e+00 (|T^5| = 2.09389335e+00) ==> Suspected discontinuity encountered at r=1.57999921e+00 (|T^5| = 1.85877355e+00) ==> Suspected discontinuity encountered at r=1.58999921e+00 (|T^5| = 1.63406383e+00) ==> Suspected discontinuity encountered at r=1.59999921e+00 (|T^5| = 1.43790072e+00) ==> Suspected discontinuity encountered at r=1.60999921e+00 (|T^5| = 1.27747928e+00) ==> Suspected discontinuity encountered at r=1.61999921e+00 (|T^5| = 1.12314845e+00) ----------------------------------------------------------------------------------------------------- DIMER Bi--Fl ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.90999970e+00 -1.26680181e+00 34 68 none Cutoff separation: 1.03700500e+01 -2.59520422e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -2.59520422e-12 yes 1st-Deriv 7.16133095e-04 ** NO ** 2nd-Deriv -4.83202355e-04 ** NO ** 3rd-Deriv 3.72513853e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.45500,10.37005] at 892 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BiFl.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiFl.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiFl.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiFl.dat") ==> Suspected discontinuity encountered at r=1.47499985e+00 (|T^5| = 9.37986263e+00) ==> Suspected discontinuity encountered at r=1.48499985e+00 (|T^5| = 8.18027128e+00) ==> Suspected discontinuity encountered at r=1.49499985e+00 (|T^5| = 7.18363100e+00) ==> Suspected discontinuity encountered at r=1.50499985e+00 (|T^5| = 6.25498496e+00) ==> Suspected discontinuity encountered at r=1.51499985e+00 (|T^5| = 5.50696757e+00) ==> Suspected discontinuity encountered at r=1.52499985e+00 (|T^5| = 4.81983435e+00) ==> Suspected discontinuity encountered at r=1.53499985e+00 (|T^5| = 4.22912168e+00) ==> Suspected discontinuity encountered at r=1.54499985e+00 (|T^5| = 3.72143982e+00) ==> Suspected discontinuity encountered at r=1.55499985e+00 (|T^5| = 3.26352255e+00) ==> Suspected discontinuity encountered at r=1.56499985e+00 (|T^5| = 2.87794788e+00) ==> Suspected discontinuity encountered at r=1.57499985e+00 (|T^5| = 2.53818957e+00) ==> Suspected discontinuity encountered at r=1.58499985e+00 (|T^5| = 2.22477476e+00) ==> Suspected discontinuity encountered at r=1.59499985e+00 (|T^5| = 1.97679026e+00) ==> Suspected discontinuity encountered at r=1.60499985e+00 (|T^5| = 1.73187622e+00) ==> Suspected discontinuity encountered at r=1.61499985e+00 (|T^5| = 1.54040322e+00) ==> Suspected discontinuity encountered at r=1.62499985e+00 (|T^5| = 1.35619062e+00) ==> Suspected discontinuity encountered at r=1.63499985e+00 (|T^5| = 1.20163659e+00) ==> Suspected discontinuity encountered at r=1.64499985e+00 (|T^5| = 1.06312355e+00) ----------------------------------------------------------------------------------------------------- DIMER Bi--Fm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.14999892e+00 -1.17481255e+00 33 66 none Cutoff separation: 1.12253000e+01 -2.59823261e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.59823261e-12 yes 1st-Deriv 6.13534048e-04 ** NO ** 2nd-Deriv -3.82434320e-04 ** NO ** 3rd-Deriv 2.72366159e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.57500,11.22530] at 966 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BiFm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiFm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiFm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiFm.dat") ==> Suspected discontinuity encountered at r=1.59499946e+00 (|T^5| = 4.76125158e+00) ==> Suspected discontinuity encountered at r=1.60499946e+00 (|T^5| = 4.16183754e+00) ==> Suspected discontinuity encountered at r=1.61499946e+00 (|T^5| = 3.67755363e+00) ==> Suspected discontinuity encountered at r=1.62499946e+00 (|T^5| = 3.28230961e+00) ==> Suspected discontinuity encountered at r=1.63499946e+00 (|T^5| = 2.86816635e+00) ==> Suspected discontinuity encountered at r=1.64499946e+00 (|T^5| = 2.56066117e+00) ==> Suspected discontinuity encountered at r=1.65499946e+00 (|T^5| = 2.26592587e+00) ==> Suspected discontinuity encountered at r=1.66499946e+00 (|T^5| = 2.00009685e+00) ==> Suspected discontinuity encountered at r=1.67499946e+00 (|T^5| = 1.79324148e+00) ==> Suspected discontinuity encountered at r=1.68499946e+00 (|T^5| = 1.56534855e+00) ==> Suspected discontinuity encountered at r=1.69499946e+00 (|T^5| = 1.41653769e+00) ==> Suspected discontinuity encountered at r=1.70499946e+00 (|T^5| = 1.25555370e+00) ==> Suspected discontinuity encountered at r=1.71499946e+00 (|T^5| = 1.10623562e+00) ==> Suspected discontinuity encountered at r=1.11949995e+01 (|T^5| = 1.39795909e+00) ----------------------------------------------------------------------------------------------------- DIMER Bi--Fr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.07999801e+00 -8.82260128e-01 34 68 none Cutoff separation: 1.45394500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.55724525e-04 ** NO ** 2nd-Deriv -1.71192782e-04 ** NO ** 3rd-Deriv 9.41077816e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [2.04000,14.53945] at 1250 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BiFr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiFr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiFr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiFr.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Bi--Ga ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.69999827e+00 -1.48629665e+00 32 64 none Cutoff separation: 9.62168500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 9.05569396e-04 ** NO ** 2nd-Deriv -6.58559090e-04 ** NO ** 3rd-Deriv 5.47055849e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.35000,9.62169] at 828 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BiGa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiGa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiGa.dat") ==> Suspected discontinuity encountered at r=1.36999914e+00 (|T^5| = 1.41134433e+00) ==> Suspected discontinuity encountered at r=1.37999914e+00 (|T^5| = 1.22967170e+00) ==> Suspected discontinuity encountered at r=1.38999914e+00 (|T^5| = 1.07247555e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiGa.dat") ==> Suspected discontinuity encountered at r=1.36999914e+00 (|T^5| = 1.95284020e+01) ==> Suspected discontinuity encountered at r=1.37999914e+00 (|T^5| = 1.68964819e+01) ==> Suspected discontinuity encountered at r=1.38999914e+00 (|T^5| = 1.45927252e+01) ==> Suspected discontinuity encountered at r=1.39999914e+00 (|T^5| = 1.26879479e+01) ==> Suspected discontinuity encountered at r=1.40999914e+00 (|T^5| = 1.09869475e+01) ==> Suspected discontinuity encountered at r=1.41999914e+00 (|T^5| = 9.55543283e+00) ==> Suspected discontinuity encountered at r=1.42999914e+00 (|T^5| = 8.29281782e+00) ==> Suspected discontinuity encountered at r=1.43999914e+00 (|T^5| = 7.23047316e+00) ==> Suspected discontinuity encountered at r=1.44999914e+00 (|T^5| = 6.29691207e+00) ==> Suspected discontinuity encountered at r=1.45999914e+00 (|T^5| = 5.47460457e+00) ==> Suspected discontinuity encountered at r=1.46999914e+00 (|T^5| = 4.80406571e+00) ==> Suspected discontinuity encountered at r=1.47999914e+00 (|T^5| = 4.16961835e+00) ==> Suspected discontinuity encountered at r=1.48999914e+00 (|T^5| = 3.66572744e+00) ==> Suspected discontinuity encountered at r=1.49999914e+00 (|T^5| = 3.19717863e+00) ==> Suspected discontinuity encountered at r=1.50999914e+00 (|T^5| = 2.80480153e+00) ==> Suspected discontinuity encountered at r=1.51999914e+00 (|T^5| = 2.45330955e+00) ==> Suspected discontinuity encountered at r=1.52999914e+00 (|T^5| = 2.16091497e+00) ==> Suspected discontinuity encountered at r=1.53999914e+00 (|T^5| = 1.89032875e+00) ==> Suspected discontinuity encountered at r=1.54999914e+00 (|T^5| = 1.66483378e+00) ==> Suspected discontinuity encountered at r=1.55999914e+00 (|T^5| = 1.46278128e+00) ==> Suspected discontinuity encountered at r=1.56999914e+00 (|T^5| = 1.28865668e+00) ==> Suspected discontinuity encountered at r=1.57999914e+00 (|T^5| = 1.13616697e+00) ==> Suspected discontinuity encountered at r=9.58999914e+00 (|T^5| = 1.38932376e+01) ----------------------------------------------------------------------------------------------------- DIMER Bi--Gd ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.43999821e+00 -2.08765158e+00 33 66 none Cutoff separation: 1.22587500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 9.98337276e-04 ** NO ** 2nd-Deriv -5.69838651e-04 ** NO ** 3rd-Deriv 3.71525507e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.72000,12.25875] at 1054 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BiGd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiGd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiGd.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiGd.dat") ==> Suspected discontinuity encountered at r=1.73999910e+00 (|T^5| = 4.26144002e+00) ==> Suspected discontinuity encountered at r=1.74999910e+00 (|T^5| = 3.81295649e+00) ==> Suspected discontinuity encountered at r=1.75999910e+00 (|T^5| = 3.40362535e+00) ==> Suspected discontinuity encountered at r=1.76999910e+00 (|T^5| = 2.99029701e+00) ==> Suspected discontinuity encountered at r=1.77999910e+00 (|T^5| = 2.76106777e+00) ==> Suspected discontinuity encountered at r=1.78999910e+00 (|T^5| = 2.37335369e+00) ==> Suspected discontinuity encountered at r=1.79999910e+00 (|T^5| = 2.19938348e+00) ==> Suspected discontinuity encountered at r=1.80999910e+00 (|T^5| = 1.93409061e+00) ==> Suspected discontinuity encountered at r=1.81999910e+00 (|T^5| = 1.72827176e+00) ==> Suspected discontinuity encountered at r=1.82999910e+00 (|T^5| = 1.56633129e+00) ==> Suspected discontinuity encountered at r=1.83999910e+00 (|T^5| = 1.39866636e+00) ==> Suspected discontinuity encountered at r=1.84999910e+00 (|T^5| = 1.24660031e+00) ==> Suspected discontinuity encountered at r=1.85999910e+00 (|T^5| = 1.13549696e+00) ==> Suspected discontinuity encountered at r=1.86999910e+00 (|T^5| = 1.00826140e+00) ----------------------------------------------------------------------------------------------------- DIMER Bi--Ge ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.68000161e+00 -2.36817196e+00 32 64 none Cutoff separation: 9.55041500e+00 -4.08436522e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -4.08436522e-12 yes 1st-Deriv 1.45365458e-03 ** NO ** 2nd-Deriv -1.06501352e-03 ** NO ** 3rd-Deriv 8.91511844e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.34000,9.55041] at 822 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BiGe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiGe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiGe.dat") ==> Suspected discontinuity encountered at r=1.36000081e+00 (|T^5| = 2.36290362e+00) ==> Suspected discontinuity encountered at r=1.37000081e+00 (|T^5| = 2.05665613e+00) ==> Suspected discontinuity encountered at r=1.38000081e+00 (|T^5| = 1.79200470e+00) ==> Suspected discontinuity encountered at r=1.39000081e+00 (|T^5| = 1.56285508e+00) ==> Suspected discontinuity encountered at r=1.40000081e+00 (|T^5| = 1.36438302e+00) ==> Suspected discontinuity encountered at r=1.41000081e+00 (|T^5| = 1.19226373e+00) ==> Suspected discontinuity encountered at r=1.42000081e+00 (|T^5| = 1.04285724e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiGe.dat") ==> Suspected discontinuity encountered at r=1.36000081e+00 (|T^5| = 3.29482691e+01) ==> Suspected discontinuity encountered at r=1.37000081e+00 (|T^5| = 2.84142571e+01) ==> Suspected discontinuity encountered at r=1.38000081e+00 (|T^5| = 2.46162997e+01) ==> Suspected discontinuity encountered at r=1.39000081e+00 (|T^5| = 2.12962981e+01) ==> Suspected discontinuity encountered at r=1.40000081e+00 (|T^5| = 1.84705677e+01) ==> Suspected discontinuity encountered at r=1.41000081e+00 (|T^5| = 1.60171691e+01) ==> Suspected discontinuity encountered at r=1.42000081e+00 (|T^5| = 1.39164791e+01) ==> Suspected discontinuity encountered at r=1.43000081e+00 (|T^5| = 1.20960533e+01) ==> Suspected discontinuity encountered at r=1.44000081e+00 (|T^5| = 1.05322626e+01) ==> Suspected discontinuity encountered at r=1.45000081e+00 (|T^5| = 9.16935740e+00) ==> Suspected discontinuity encountered at r=1.46000081e+00 (|T^5| = 7.99737128e+00) ==> Suspected discontinuity encountered at r=1.47000081e+00 (|T^5| = 6.97301476e+00) ==> Suspected discontinuity encountered at r=1.48000081e+00 (|T^5| = 6.10197309e+00) ==> Suspected discontinuity encountered at r=1.49000081e+00 (|T^5| = 5.32739824e+00) ==> Suspected discontinuity encountered at r=1.50000081e+00 (|T^5| = 4.66097300e+00) ==> Suspected discontinuity encountered at r=1.51000081e+00 (|T^5| = 4.09108395e+00) ==> Suspected discontinuity encountered at r=1.52000081e+00 (|T^5| = 3.57413867e+00) ==> Suspected discontinuity encountered at r=1.53000081e+00 (|T^5| = 3.14569435e+00) ==> Suspected discontinuity encountered at r=1.54000081e+00 (|T^5| = 2.75856652e+00) ==> Suspected discontinuity encountered at r=1.55000081e+00 (|T^5| = 2.42387591e+00) ==> Suspected discontinuity encountered at r=1.56000081e+00 (|T^5| = 2.13180399e+00) ==> Suspected discontinuity encountered at r=1.57000081e+00 (|T^5| = 1.88177367e+00) ==> Suspected discontinuity encountered at r=1.58000081e+00 (|T^5| = 1.64659837e+00) ==> Suspected discontinuity encountered at r=1.59000081e+00 (|T^5| = 1.46623281e+00) ==> Suspected discontinuity encountered at r=1.60000081e+00 (|T^5| = 1.28127139e+00) ==> Suspected discontinuity encountered at r=1.61000081e+00 (|T^5| = 1.14036616e+00) ==> Suspected discontinuity encountered at r=1.62000081e+00 (|T^5| = 1.00050581e+00) ==> Suspected discontinuity encountered at r=9.52000081e+00 (|T^5| = 5.49026089e+00) ----------------------------------------------------------------------------------------------------- DIMER Bi--H ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.78999977e+00 -3.04881154e+00 30 60 none Cutoff separation: 6.37881500e+00 -8.81637255e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -8.81637255e-12 yes 1st-Deriv 2.80195878e-03 ** NO ** 2nd-Deriv -3.07353301e-03 ** NO ** 3rd-Deriv 3.85205178e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [0.89500,6.37881] at 549 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BiH.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiH.dat") ==> Suspected discontinuity encountered at r=9.14999886e-01 (|T^5| = 2.21546030e+00) ==> Suspected discontinuity encountered at r=9.24999886e-01 (|T^5| = 1.82319398e+00) ==> Suspected discontinuity encountered at r=9.34999886e-01 (|T^5| = 1.50350878e+00) ==> Suspected discontinuity encountered at r=9.44999886e-01 (|T^5| = 1.24240704e+00) ==> Suspected discontinuity encountered at r=9.54999886e-01 (|T^5| = 1.02869817e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiH.dat") ==> Suspected discontinuity encountered at r=9.14999886e-01 (|T^5| = 4.34051087e+01) ==> Suspected discontinuity encountered at r=9.24999886e-01 (|T^5| = 3.53361559e+01) ==> Suspected discontinuity encountered at r=9.34999886e-01 (|T^5| = 2.88306007e+01) ==> Suspected discontinuity encountered at r=9.44999886e-01 (|T^5| = 2.35734506e+01) ==> Suspected discontinuity encountered at r=9.54999886e-01 (|T^5| = 1.93155242e+01) ==> Suspected discontinuity encountered at r=9.64999886e-01 (|T^5| = 1.58594621e+01) ==> Suspected discontinuity encountered at r=9.74999886e-01 (|T^5| = 1.30480583e+01) ==> Suspected discontinuity encountered at r=9.84999886e-01 (|T^5| = 1.07563310e+01) ==> Suspected discontinuity encountered at r=9.94999886e-01 (|T^5| = 8.88430380e+00) ==> Suspected discontinuity encountered at r=1.00499989e+00 (|T^5| = 7.35209142e+00) ==> Suspected discontinuity encountered at r=1.01499989e+00 (|T^5| = 6.09540537e+00) ==> Suspected discontinuity encountered at r=1.02499989e+00 (|T^5| = 5.06281147e+00) ==> Suspected discontinuity encountered at r=1.03499989e+00 (|T^5| = 4.21265107e+00) ==> Suspected discontinuity encountered at r=1.04499989e+00 (|T^5| = 3.51142436e+00) ==> Suspected discontinuity encountered at r=1.05499989e+00 (|T^5| = 2.93195444e+00) ==> Suspected discontinuity encountered at r=1.06499989e+00 (|T^5| = 2.45226041e+00) ==> Suspected discontinuity encountered at r=1.07499989e+00 (|T^5| = 2.05444295e+00) ==> Suspected discontinuity encountered at r=1.08499989e+00 (|T^5| = 1.72396794e+00) ==> Suspected discontinuity encountered at r=1.09499989e+00 (|T^5| = 1.44895932e+00) ==> Suspected discontinuity encountered at r=1.10499989e+00 (|T^5| = 1.21973411e+00) ==> Suspected discontinuity encountered at r=1.11499989e+00 (|T^5| = 1.02835012e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiH.dat") ==> Suspected discontinuity encountered at r=9.14999886e-01 (|T^5| = 8.97589447e+02) ==> Suspected discontinuity encountered at r=9.24999886e-01 (|T^5| = 7.22877748e+02) ==> Suspected discontinuity encountered at r=9.34999886e-01 (|T^5| = 5.83508603e+02) ==> Suspected discontinuity encountered at r=9.44999886e-01 (|T^5| = 4.72110406e+02) ==> Suspected discontinuity encountered at r=9.54999886e-01 (|T^5| = 3.82769478e+02) ==> Suspected discontinuity encountered at r=9.64999886e-01 (|T^5| = 3.11092735e+02) ==> Suspected discontinuity encountered at r=9.74999886e-01 (|T^5| = 2.53275206e+02) ==> Suspected discontinuity encountered at r=9.84999886e-01 (|T^5| = 2.06745260e+02) ==> Suspected discontinuity encountered at r=9.94999886e-01 (|T^5| = 1.69005479e+02) ==> Suspected discontinuity encountered at r=1.00499989e+00 (|T^5| = 1.38510661e+02) ==> Suspected discontinuity encountered at r=1.01499989e+00 (|T^5| = 1.13692037e+02) ==> Suspected discontinuity encountered at r=1.02499989e+00 (|T^5| = 9.35266170e+01) ==> Suspected discontinuity encountered at r=1.03499989e+00 (|T^5| = 7.70659485e+01) ==> Suspected discontinuity encountered at r=1.04499989e+00 (|T^5| = 6.36332087e+01) ==> Suspected discontinuity encountered at r=1.05499989e+00 (|T^5| = 5.26315947e+01) ==> Suspected discontinuity encountered at r=1.06499989e+00 (|T^5| = 4.36083207e+01) ==> Suspected discontinuity encountered at r=1.07499989e+00 (|T^5| = 3.61983984e+01) ==> Suspected discontinuity encountered at r=1.08499989e+00 (|T^5| = 3.00968336e+01) ==> Suspected discontinuity encountered at r=1.09499989e+00 (|T^5| = 2.50664356e+01) ==> Suspected discontinuity encountered at r=1.10499989e+00 (|T^5| = 2.09103065e+01) ==> Suspected discontinuity encountered at r=1.11499989e+00 (|T^5| = 1.74793016e+01) ==> Suspected discontinuity encountered at r=1.12499989e+00 (|T^5| = 1.46165591e+01) ==> Suspected discontinuity encountered at r=1.13499989e+00 (|T^5| = 1.22659747e+01) ==> Suspected discontinuity encountered at r=1.14499989e+00 (|T^5| = 1.02874954e+01) ==> Suspected discontinuity encountered at r=1.15499989e+00 (|T^5| = 8.65426191e+00) ==> Suspected discontinuity encountered at r=1.16499989e+00 (|T^5| = 7.28692772e+00) ==> Suspected discontinuity encountered at r=1.17499989e+00 (|T^5| = 6.14281513e+00) ==> Suspected discontinuity encountered at r=1.18499989e+00 (|T^5| = 5.19124096e+00) ==> Suspected discontinuity encountered at r=1.19499989e+00 (|T^5| = 4.38564636e+00) ==> Suspected discontinuity encountered at r=1.20499989e+00 (|T^5| = 3.71812448e+00) ==> Suspected discontinuity encountered at r=1.21499989e+00 (|T^5| = 3.14959372e+00) ==> Suspected discontinuity encountered at r=1.22499989e+00 (|T^5| = 2.67665375e+00) ==> Suspected discontinuity encountered at r=1.23499989e+00 (|T^5| = 2.27533299e+00) ==> Suspected discontinuity encountered at r=1.24499989e+00 (|T^5| = 1.93614728e+00) ==> Suspected discontinuity encountered at r=1.25499989e+00 (|T^5| = 1.65156994e+00) ==> Suspected discontinuity encountered at r=1.26499989e+00 (|T^5| = 1.40969802e+00) ==> Suspected discontinuity encountered at r=1.27499989e+00 (|T^5| = 1.20352325e+00) ==> Suspected discontinuity encountered at r=1.28499989e+00 (|T^5| = 1.03090316e+00) ----------------------------------------------------------------------------------------------------- DIMER Bi--He ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.75999973e+00 -4.42224062e-02 30 60 none Cutoff separation: 6.27190500e+00 -4.06015892e-14 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -4.06015892e-14 yes 1st-Deriv 4.13347229e-05 ** NO ** 2nd-Deriv -4.61138842e-05 ** NO ** 3rd-Deriv 5.87795801e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [0.88000,6.27190] at 540 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BiHe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiHe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiHe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiHe.dat") ==> Suspected discontinuity encountered at r=8.99999864e-01 (|T^5| = 1.47724836e+01) ==> Suspected discontinuity encountered at r=9.09999864e-01 (|T^5| = 1.18540783e+01) ==> Suspected discontinuity encountered at r=9.19999864e-01 (|T^5| = 9.53562446e+00) ==> Suspected discontinuity encountered at r=9.29999864e-01 (|T^5| = 7.68824537e+00) ==> Suspected discontinuity encountered at r=9.39999864e-01 (|T^5| = 6.21312723e+00) ==> Suspected discontinuity encountered at r=9.49999864e-01 (|T^5| = 5.03238358e+00) ==> Suspected discontinuity encountered at r=9.59999864e-01 (|T^5| = 4.08478300e+00) ==> Suspected discontinuity encountered at r=9.69999864e-01 (|T^5| = 3.32301876e+00) ==> Suspected discontinuity encountered at r=9.79999864e-01 (|T^5| = 2.70874808e+00) ==> Suspected discontinuity encountered at r=9.89999864e-01 (|T^5| = 2.21285230e+00) ==> Suspected discontinuity encountered at r=9.99999864e-01 (|T^5| = 1.81122272e+00) ==> Suspected discontinuity encountered at r=1.00999986e+00 (|T^5| = 1.48534660e+00) ==> Suspected discontinuity encountered at r=1.01999986e+00 (|T^5| = 1.22080895e+00) ==> Suspected discontinuity encountered at r=1.02999986e+00 (|T^5| = 1.00501898e+00) ==> Suspected discontinuity encountered at r=6.23999986e+00 (|T^5| = 1.21147277e+00) ----------------------------------------------------------------------------------------------------- DIMER Bi--Hf ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.23000240e+00 -2.64130822e+00 34 68 none Cutoff separation: 1.15104000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.34523011e-03 ** NO ** 2nd-Deriv -8.17767249e-04 ** NO ** 3rd-Deriv 5.67907392e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.61500,11.51040] at 990 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BiHf.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiHf.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiHf.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiHf.dat") ==> Suspected discontinuity encountered at r=1.63500120e+00 (|T^5| = 8.77329690e+00) ==> Suspected discontinuity encountered at r=1.64500120e+00 (|T^5| = 7.74307470e+00) ==> Suspected discontinuity encountered at r=1.65500120e+00 (|T^5| = 6.92439162e+00) ==> Suspected discontinuity encountered at r=1.66500120e+00 (|T^5| = 6.04091777e+00) ==> Suspected discontinuity encountered at r=1.67500120e+00 (|T^5| = 5.45795816e+00) ==> Suspected discontinuity encountered at r=1.68500120e+00 (|T^5| = 4.77159516e+00) ==> Suspected discontinuity encountered at r=1.69500120e+00 (|T^5| = 4.27239665e+00) ==> Suspected discontinuity encountered at r=1.70500120e+00 (|T^5| = 3.84528210e+00) ==> Suspected discontinuity encountered at r=1.71500120e+00 (|T^5| = 3.35054143e+00) ==> Suspected discontinuity encountered at r=1.72500120e+00 (|T^5| = 2.97828957e+00) ==> Suspected discontinuity encountered at r=1.73500120e+00 (|T^5| = 2.71585396e+00) ==> Suspected discontinuity encountered at r=1.74500120e+00 (|T^5| = 2.37924203e+00) ==> Suspected discontinuity encountered at r=1.75500120e+00 (|T^5| = 2.13986229e+00) ==> Suspected discontinuity encountered at r=1.76500120e+00 (|T^5| = 1.89452154e+00) ==> Suspected discontinuity encountered at r=1.77500120e+00 (|T^5| = 1.71606318e+00) ==> Suspected discontinuity encountered at r=1.78500120e+00 (|T^5| = 1.50942357e+00) ==> Suspected discontinuity encountered at r=1.79500120e+00 (|T^5| = 1.36606109e+00) ==> Suspected discontinuity encountered at r=1.80500120e+00 (|T^5| = 1.21236667e+00) ==> Suspected discontinuity encountered at r=1.81500120e+00 (|T^5| = 1.10508324e+00) ----------------------------------------------------------------------------------------------------- DIMER Bi--Hg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.79999841e+00 -3.07035612e-01 34 68 none Cutoff separation: 9.97804500e+00 -4.45879390e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -4.45879390e-13 yes 1st-Deriv 1.80389234e-04 ** NO ** 2nd-Deriv -1.26497314e-04 ** NO ** 3rd-Deriv 1.01351477e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.40000,9.97804] at 858 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BiHg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiHg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiHg.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiHg.dat") ==> Suspected discontinuity encountered at r=1.41999921e+00 (|T^5| = 3.05635494e+00) ==> Suspected discontinuity encountered at r=1.42999921e+00 (|T^5| = 2.64675666e+00) ==> Suspected discontinuity encountered at r=1.43999921e+00 (|T^5| = 2.31616809e+00) ==> Suspected discontinuity encountered at r=1.44999921e+00 (|T^5| = 2.00548143e+00) ==> Suspected discontinuity encountered at r=1.45999921e+00 (|T^5| = 1.75954216e+00) ==> Suspected discontinuity encountered at r=1.46999921e+00 (|T^5| = 1.52781376e+00) ==> Suspected discontinuity encountered at r=1.47999921e+00 (|T^5| = 1.33643125e+00) ==> Suspected discontinuity encountered at r=1.48999921e+00 (|T^5| = 1.17208297e+00) ==> Suspected discontinuity encountered at r=1.49999921e+00 (|T^5| = 1.01979131e+00) ----------------------------------------------------------------------------------------------------- DIMER Bi--Ho ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.39999928e+00 -1.19683898e+00 33 67 none Cutoff separation: 1.21162000e+01 -5.97955279e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -5.97955279e-13 yes 1st-Deriv 5.79077911e-04 ** NO ** 2nd-Deriv -3.34415741e-04 ** NO ** 3rd-Deriv 2.20655379e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.70000,12.11620] at 1042 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BiHo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiHo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiHo.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiHo.dat") ==> Suspected discontinuity encountered at r=1.71999964e+00 (|T^5| = 2.61404962e+00) ==> Suspected discontinuity encountered at r=1.72999964e+00 (|T^5| = 2.39982914e+00) ==> Suspected discontinuity encountered at r=1.73999964e+00 (|T^5| = 2.12843254e+00) ==> Suspected discontinuity encountered at r=1.74999964e+00 (|T^5| = 1.89309991e+00) ==> Suspected discontinuity encountered at r=1.75999964e+00 (|T^5| = 1.68843200e+00) ==> Suspected discontinuity encountered at r=1.76999964e+00 (|T^5| = 1.51904063e+00) ==> Suspected discontinuity encountered at r=1.77999964e+00 (|T^5| = 1.33590146e+00) ==> Suspected discontinuity encountered at r=1.78999964e+00 (|T^5| = 1.21602408e+00) ==> Suspected discontinuity encountered at r=1.79999964e+00 (|T^5| = 1.07751707e+00) ----------------------------------------------------------------------------------------------------- DIMER Bi--Hs ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.82000069e+00 -2.82194697e+00 34 68 none Cutoff separation: 1.00493150e+01 -1.09934245e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.09934245e-11 yes 1st-Deriv 1.64619880e-03 ** NO ** 2nd-Deriv -1.14620412e-03 ** NO ** 3rd-Deriv 9.11842317e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.41000,10.04931] at 864 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BiHs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiHs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiHs.dat") ==> Suspected discontinuity encountered at r=1.43000035e+00 (|T^5| = 2.00502654e+00) ==> Suspected discontinuity encountered at r=1.44000035e+00 (|T^5| = 1.75695156e+00) ==> Suspected discontinuity encountered at r=1.45000035e+00 (|T^5| = 1.54108481e+00) ==> Suspected discontinuity encountered at r=1.46000035e+00 (|T^5| = 1.35290732e+00) ==> Suspected discontinuity encountered at r=1.47000035e+00 (|T^5| = 1.18874474e+00) ==> Suspected discontinuity encountered at r=1.48000035e+00 (|T^5| = 1.04544082e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiHs.dat") ==> Suspected discontinuity encountered at r=1.43000035e+00 (|T^5| = 2.65340389e+01) ==> Suspected discontinuity encountered at r=1.44000035e+00 (|T^5| = 2.31170176e+01) ==> Suspected discontinuity encountered at r=1.45000035e+00 (|T^5| = 2.01570149e+01) ==> Suspected discontinuity encountered at r=1.46000035e+00 (|T^5| = 1.75369395e+01) ==> Suspected discontinuity encountered at r=1.47000035e+00 (|T^5| = 1.53364543e+01) ==> Suspected discontinuity encountered at r=1.48000035e+00 (|T^5| = 1.33891555e+01) ==> Suspected discontinuity encountered at r=1.49000035e+00 (|T^5| = 1.16920594e+01) ==> Suspected discontinuity encountered at r=1.50000035e+00 (|T^5| = 1.02489961e+01) ==> Suspected discontinuity encountered at r=1.51000035e+00 (|T^5| = 8.96945943e+00) ==> Suspected discontinuity encountered at r=1.52000035e+00 (|T^5| = 7.86439432e+00) ==> Suspected discontinuity encountered at r=1.53000035e+00 (|T^5| = 6.89331693e+00) ==> Suspected discontinuity encountered at r=1.54000035e+00 (|T^5| = 6.07073882e+00) ==> Suspected discontinuity encountered at r=1.55000035e+00 (|T^5| = 5.31246575e+00) ==> Suspected discontinuity encountered at r=1.56000035e+00 (|T^5| = 4.68989662e+00) ==> Suspected discontinuity encountered at r=1.57000035e+00 (|T^5| = 4.12898188e+00) ==> Suspected discontinuity encountered at r=1.58000035e+00 (|T^5| = 3.61589693e+00) ==> Suspected discontinuity encountered at r=1.59000035e+00 (|T^5| = 3.22019841e+00) ==> Suspected discontinuity encountered at r=1.60000035e+00 (|T^5| = 2.81979764e+00) ==> Suspected discontinuity encountered at r=1.61000035e+00 (|T^5| = 2.49216157e+00) ==> Suspected discontinuity encountered at r=1.62000035e+00 (|T^5| = 2.21264905e+00) ==> Suspected discontinuity encountered at r=1.63000035e+00 (|T^5| = 1.94728146e+00) ==> Suspected discontinuity encountered at r=1.64000035e+00 (|T^5| = 1.72537100e+00) ==> Suspected discontinuity encountered at r=1.65000035e+00 (|T^5| = 1.53568709e+00) ==> Suspected discontinuity encountered at r=1.66000035e+00 (|T^5| = 1.34877063e+00) ==> Suspected discontinuity encountered at r=1.67000035e+00 (|T^5| = 1.20714203e+00) ==> Suspected discontinuity encountered at r=1.68000035e+00 (|T^5| = 1.06709202e+00) ----------------------------------------------------------------------------------------------------- DIMER Bi--I ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.87000076e+00 -1.78758536e+00 34 68 none Cutoff separation: 1.02274950e+01 -8.33150541e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -8.33150541e-12 yes 1st-Deriv 1.02463053e-03 ** NO ** 2nd-Deriv -7.00993777e-04 ** NO ** 3rd-Deriv 5.47947737e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.43500,10.22749] at 880 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BiI.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiI.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiI.dat") ==> Suspected discontinuity encountered at r=1.45500038e+00 (|T^5| = 1.12940628e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiI.dat") ==> Suspected discontinuity encountered at r=1.45500038e+00 (|T^5| = 1.46908643e+01) ==> Suspected discontinuity encountered at r=1.46500038e+00 (|T^5| = 1.28551197e+01) ==> Suspected discontinuity encountered at r=1.47500038e+00 (|T^5| = 1.11939856e+01) ==> Suspected discontinuity encountered at r=1.48500038e+00 (|T^5| = 9.77327016e+00) ==> Suspected discontinuity encountered at r=1.49500038e+00 (|T^5| = 8.58943935e+00) ==> Suspected discontinuity encountered at r=1.50500038e+00 (|T^5| = 7.48059485e+00) ==> Suspected discontinuity encountered at r=1.51500038e+00 (|T^5| = 6.56995060e+00) ==> Suspected discontinuity encountered at r=1.52500038e+00 (|T^5| = 5.76650070e+00) ==> Suspected discontinuity encountered at r=1.53500038e+00 (|T^5| = 5.05652927e+00) ==> Suspected discontinuity encountered at r=1.54500038e+00 (|T^5| = 4.44017045e+00) ==> Suspected discontinuity encountered at r=1.55500038e+00 (|T^5| = 3.90765429e+00) ==> Suspected discontinuity encountered at r=1.56500038e+00 (|T^5| = 3.43665837e+00) ==> Suspected discontinuity encountered at r=1.57500038e+00 (|T^5| = 3.02948176e+00) ==> Suspected discontinuity encountered at r=1.58500038e+00 (|T^5| = 2.66755715e+00) ==> Suspected discontinuity encountered at r=1.59500038e+00 (|T^5| = 2.34723814e+00) ==> Suspected discontinuity encountered at r=1.60500038e+00 (|T^5| = 2.08872734e+00) ==> Suspected discontinuity encountered at r=1.61500038e+00 (|T^5| = 1.82624749e+00) ==> Suspected discontinuity encountered at r=1.62500038e+00 (|T^5| = 1.62731287e+00) ==> Suspected discontinuity encountered at r=1.63500038e+00 (|T^5| = 1.43293710e+00) ==> Suspected discontinuity encountered at r=1.64500038e+00 (|T^5| = 1.27561098e+00) ==> Suspected discontinuity encountered at r=1.65500038e+00 (|T^5| = 1.12187343e+00) ==> Suspected discontinuity encountered at r=1.66500038e+00 (|T^5| = 1.00113263e+00) ==> Suspected discontinuity encountered at r=1.01950004e+01 (|T^5| = 1.99415451e+01) ----------------------------------------------------------------------------------------------------- DIMER Bi--In ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.89999856e+00 -1.29774199e+00 34 68 none Cutoff separation: 1.03344000e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 7.36158258e-04 ** NO ** 2nd-Deriv -4.98440861e-04 ** NO ** 3rd-Deriv 3.85306255e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.45000,10.33440] at 889 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BiIn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiIn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiIn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiIn.dat") ==> Suspected discontinuity encountered at r=1.46999928e+00 (|T^5| = 9.85120550e+00) ==> Suspected discontinuity encountered at r=1.47999928e+00 (|T^5| = 8.62073838e+00) ==> Suspected discontinuity encountered at r=1.48999928e+00 (|T^5| = 7.52785334e+00) ==> Suspected discontinuity encountered at r=1.49999928e+00 (|T^5| = 6.58889147e+00) ==> Suspected discontinuity encountered at r=1.50999928e+00 (|T^5| = 5.76622546e+00) ==> Suspected discontinuity encountered at r=1.51999928e+00 (|T^5| = 5.07460046e+00) ==> Suspected discontinuity encountered at r=1.52999928e+00 (|T^5| = 4.42038304e+00) ==> Suspected discontinuity encountered at r=1.53999928e+00 (|T^5| = 3.91207321e+00) ==> Suspected discontinuity encountered at r=1.54999928e+00 (|T^5| = 3.41960488e+00) ==> Suspected discontinuity encountered at r=1.55999928e+00 (|T^5| = 3.01580057e+00) ==> Suspected discontinuity encountered at r=1.56999928e+00 (|T^5| = 2.65399045e+00) ==> Suspected discontinuity encountered at r=1.57999928e+00 (|T^5| = 2.33482099e+00) ==> Suspected discontinuity encountered at r=1.58999928e+00 (|T^5| = 2.06151647e+00) ==> Suspected discontinuity encountered at r=1.59999928e+00 (|T^5| = 1.82119597e+00) ==> Suspected discontinuity encountered at r=1.60999928e+00 (|T^5| = 1.60184134e+00) ==> Suspected discontinuity encountered at r=1.61999928e+00 (|T^5| = 1.42344123e+00) ==> Suspected discontinuity encountered at r=1.62999928e+00 (|T^5| = 1.25231133e+00) ==> Suspected discontinuity encountered at r=1.63999928e+00 (|T^5| = 1.11335651e+00) ----------------------------------------------------------------------------------------------------- DIMER Bi--Ir ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.88999742e+00 -2.77244603e+00 34 68 none Cutoff separation: 1.02987500e+01 -1.42273259e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.42273259e-11 yes 1st-Deriv 1.57815475e-03 ** NO ** 2nd-Deriv -1.07221336e-03 ** NO ** 3rd-Deriv 8.32321154e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.44500,10.29875] at 886 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BiIr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiIr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiIr.dat") ==> Suspected discontinuity encountered at r=1.46499871e+00 (|T^5| = 1.67221515e+00) ==> Suspected discontinuity encountered at r=1.47499871e+00 (|T^5| = 1.47000568e+00) ==> Suspected discontinuity encountered at r=1.48499871e+00 (|T^5| = 1.29329662e+00) ==> Suspected discontinuity encountered at r=1.49499871e+00 (|T^5| = 1.13891110e+00) ==> Suspected discontinuity encountered at r=1.50499871e+00 (|T^5| = 1.00368167e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiIr.dat") ==> Suspected discontinuity encountered at r=1.46499871e+00 (|T^5| = 2.16526704e+01) ==> Suspected discontinuity encountered at r=1.47499871e+00 (|T^5| = 1.88430012e+01) ==> Suspected discontinuity encountered at r=1.48499871e+00 (|T^5| = 1.65278069e+01) ==> Suspected discontinuity encountered at r=1.49499871e+00 (|T^5| = 1.44471333e+01) ==> Suspected discontinuity encountered at r=1.50499871e+00 (|T^5| = 1.26114443e+01) ==> Suspected discontinuity encountered at r=1.51499871e+00 (|T^5| = 1.10919005e+01) ==> Suspected discontinuity encountered at r=1.52499871e+00 (|T^5| = 9.71236517e+00) ==> Suspected discontinuity encountered at r=1.53499871e+00 (|T^5| = 8.51375914e+00) ==> Suspected discontinuity encountered at r=1.54499871e+00 (|T^5| = 7.50239454e+00) ==> Suspected discontinuity encountered at r=1.55499871e+00 (|T^5| = 6.58336811e+00) ==> Suspected discontinuity encountered at r=1.56499871e+00 (|T^5| = 5.77937929e+00) ==> Suspected discontinuity encountered at r=1.57499871e+00 (|T^5| = 5.12963746e+00) ==> Suspected discontinuity encountered at r=1.58499871e+00 (|T^5| = 4.47426818e+00) ==> Suspected discontinuity encountered at r=1.59499871e+00 (|T^5| = 3.98051731e+00) ==> Suspected discontinuity encountered at r=1.60499871e+00 (|T^5| = 3.49977917e+00) ==> Suspected discontinuity encountered at r=1.61499871e+00 (|T^5| = 3.09143914e+00) ==> Suspected discontinuity encountered at r=1.62499871e+00 (|T^5| = 2.73730344e+00) ==> Suspected discontinuity encountered at r=1.63499871e+00 (|T^5| = 2.42315890e+00) ==> Suspected discontinuity encountered at r=1.64499871e+00 (|T^5| = 2.14098299e+00) ==> Suspected discontinuity encountered at r=1.65499871e+00 (|T^5| = 1.89740006e+00) ==> Suspected discontinuity encountered at r=1.66499871e+00 (|T^5| = 1.68506181e+00) ==> Suspected discontinuity encountered at r=1.67499871e+00 (|T^5| = 1.49668819e+00) ==> Suspected discontinuity encountered at r=1.68499871e+00 (|T^5| = 1.32591045e+00) ==> Suspected discontinuity encountered at r=1.69499871e+00 (|T^5| = 1.16802598e+00) ==> Suspected discontinuity encountered at r=1.70499871e+00 (|T^5| = 1.07713787e+00) ==> Suspected discontinuity encountered at r=1.02649987e+01 (|T^5| = 2.83278021e+00) ----------------------------------------------------------------------------------------------------- DIMER Bi--K ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.51000056e+00 -1.07024776e+00 33 66 none Cutoff separation: 1.25082000e+01 -9.70148441e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -9.70148441e-13 yes 1st-Deriv 5.01599485e-04 ** NO ** 2nd-Deriv -2.80594020e-04 ** NO ** 3rd-Deriv 1.79340276e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.75500,12.50820] at 1076 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BiK.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiK.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiK.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiK.dat") ==> Suspected discontinuity encountered at r=1.77500028e+00 (|T^5| = 1.85756753e+00) ==> Suspected discontinuity encountered at r=1.78500028e+00 (|T^5| = 1.67550849e+00) ==> Suspected discontinuity encountered at r=1.79500028e+00 (|T^5| = 1.51532170e+00) ==> Suspected discontinuity encountered at r=1.80500028e+00 (|T^5| = 1.30702424e+00) ==> Suspected discontinuity encountered at r=1.81500028e+00 (|T^5| = 1.22310876e+00) ==> Suspected discontinuity encountered at r=1.82500028e+00 (|T^5| = 1.06517192e+00) ==> Suspected discontinuity encountered at r=1.24750003e+01 (|T^5| = 5.49692551e+00) ----------------------------------------------------------------------------------------------------- DIMER Bi--Kr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.64000267e+00 -1.89654466e-01 32 64 none Cutoff separation: 9.40787001e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.18179772e-04 ** NO ** 2nd-Deriv -8.78982470e-05 ** NO ** 3rd-Deriv 7.46383149e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.32000,9.40787] at 809 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BiKr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiKr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiKr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiKr.dat") ==> Suspected discontinuity encountered at r=1.34000134e+00 (|T^5| = 2.95627064e+00) ==> Suspected discontinuity encountered at r=1.35000134e+00 (|T^5| = 2.54893213e+00) ==> Suspected discontinuity encountered at r=1.36000134e+00 (|T^5| = 2.20107960e+00) ==> Suspected discontinuity encountered at r=1.37000134e+00 (|T^5| = 1.90170478e+00) ==> Suspected discontinuity encountered at r=1.38000134e+00 (|T^5| = 1.64402288e+00) ==> Suspected discontinuity encountered at r=1.39000134e+00 (|T^5| = 1.42563478e+00) ==> Suspected discontinuity encountered at r=1.40000134e+00 (|T^5| = 1.23246754e+00) ==> Suspected discontinuity encountered at r=1.41000134e+00 (|T^5| = 1.07350384e+00) ----------------------------------------------------------------------------------------------------- DIMER Bi--La ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.54999950e+00 -2.27787559e+00 33 66 none Cutoff separation: 1.26507500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.05555051e-03 ** NO ** 2nd-Deriv -5.83837939e-04 ** NO ** 3rd-Deriv 3.68812977e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.77500,12.65075] at 1088 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BiLa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiLa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiLa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiLa.dat") ==> Suspected discontinuity encountered at r=1.79499975e+00 (|T^5| = 3.67962936e+00) ==> Suspected discontinuity encountered at r=1.80499975e+00 (|T^5| = 3.23864463e+00) ==> Suspected discontinuity encountered at r=1.81499975e+00 (|T^5| = 2.93355933e+00) ==> Suspected discontinuity encountered at r=1.82499975e+00 (|T^5| = 2.62305642e+00) ==> Suspected discontinuity encountered at r=1.83499975e+00 (|T^5| = 2.33968110e+00) ==> Suspected discontinuity encountered at r=1.84499975e+00 (|T^5| = 2.12504239e+00) ==> Suspected discontinuity encountered at r=1.85499975e+00 (|T^5| = 1.86605493e+00) ==> Suspected discontinuity encountered at r=1.86499975e+00 (|T^5| = 1.73117331e+00) ==> Suspected discontinuity encountered at r=1.87499975e+00 (|T^5| = 1.50419771e+00) ==> Suspected discontinuity encountered at r=1.88499975e+00 (|T^5| = 1.37600636e+00) ==> Suspected discontinuity encountered at r=1.89499975e+00 (|T^5| = 1.25204432e+00) ==> Suspected discontinuity encountered at r=1.90499975e+00 (|T^5| = 1.10327496e+00) ----------------------------------------------------------------------------------------------------- DIMER Bi--Li ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.75999948e+00 -1.47612930e+00 32 64 none Cutoff separation: 9.83550001e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 8.79825139e-04 ** NO ** 2nd-Deriv -6.25929847e-04 ** NO ** 3rd-Deriv 5.08451927e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.38000,9.83550] at 846 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BiLi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiLi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiLi.dat") ==> Suspected discontinuity encountered at r=1.39999974e+00 (|T^5| = 1.21063492e+00) ==> Suspected discontinuity encountered at r=1.40999974e+00 (|T^5| = 1.05792666e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiLi.dat") ==> Suspected discontinuity encountered at r=1.39999974e+00 (|T^5| = 1.63921492e+01) ==> Suspected discontinuity encountered at r=1.40999974e+00 (|T^5| = 1.42123443e+01) ==> Suspected discontinuity encountered at r=1.41999974e+00 (|T^5| = 1.23368792e+01) ==> Suspected discontinuity encountered at r=1.42999974e+00 (|T^5| = 1.07507244e+01) ==> Suspected discontinuity encountered at r=1.43999974e+00 (|T^5| = 9.32938911e+00) ==> Suspected discontinuity encountered at r=1.44999974e+00 (|T^5| = 8.14276424e+00) ==> Suspected discontinuity encountered at r=1.45999974e+00 (|T^5| = 7.09792873e+00) ==> Suspected discontinuity encountered at r=1.46999974e+00 (|T^5| = 6.18044967e+00) ==> Suspected discontinuity encountered at r=1.47999974e+00 (|T^5| = 5.42066970e+00) ==> Suspected discontinuity encountered at r=1.48999974e+00 (|T^5| = 4.72430197e+00) ==> Suspected discontinuity encountered at r=1.49999974e+00 (|T^5| = 4.13591383e+00) ==> Suspected discontinuity encountered at r=1.50999974e+00 (|T^5| = 3.62898831e+00) ==> Suspected discontinuity encountered at r=1.51999974e+00 (|T^5| = 3.17698414e+00) ==> Suspected discontinuity encountered at r=1.52999974e+00 (|T^5| = 2.78159902e+00) ==> Suspected discontinuity encountered at r=1.53999974e+00 (|T^5| = 2.45829052e+00) ==> Suspected discontinuity encountered at r=1.54999974e+00 (|T^5| = 2.14147103e+00) ==> Suspected discontinuity encountered at r=1.55999974e+00 (|T^5| = 1.89970204e+00) ==> Suspected discontinuity encountered at r=1.56999974e+00 (|T^5| = 1.66189342e+00) ==> Suspected discontinuity encountered at r=1.57999974e+00 (|T^5| = 1.47133289e+00) ==> Suspected discontinuity encountered at r=1.58999974e+00 (|T^5| = 1.28978252e+00) ==> Suspected discontinuity encountered at r=1.59999974e+00 (|T^5| = 1.14551250e+00) ==> Suspected discontinuity encountered at r=1.60999974e+00 (|T^5| = 1.00681789e+00) ----------------------------------------------------------------------------------------------------- DIMER Bi--Lr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.08999771e+00 -1.63629256e+00 34 68 none Cutoff separation: 1.10115000e+01 -4.19921910e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -4.19921910e-12 yes 1st-Deriv 8.71119782e-04 ** NO ** 2nd-Deriv -5.53538129e-04 ** NO ** 3rd-Deriv 4.01878995e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.54500,11.01150] at 947 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BiLr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiLr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiLr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiLr.dat") ==> Suspected discontinuity encountered at r=1.56499885e+00 (|T^5| = 7.65952117e+00) ==> Suspected discontinuity encountered at r=1.57499885e+00 (|T^5| = 6.71131900e+00) ==> Suspected discontinuity encountered at r=1.58499885e+00 (|T^5| = 5.94052585e+00) ==> Suspected discontinuity encountered at r=1.59499885e+00 (|T^5| = 5.21048020e+00) ==> Suspected discontinuity encountered at r=1.60499885e+00 (|T^5| = 4.63416342e+00) ==> Suspected discontinuity encountered at r=1.61499885e+00 (|T^5| = 4.06607387e+00) ==> Suspected discontinuity encountered at r=1.62499885e+00 (|T^5| = 3.61324165e+00) ==> Suspected discontinuity encountered at r=1.63499885e+00 (|T^5| = 3.17789545e+00) ==> Suspected discontinuity encountered at r=1.64499885e+00 (|T^5| = 2.84279544e+00) ==> Suspected discontinuity encountered at r=1.65499885e+00 (|T^5| = 2.48559969e+00) ==> Suspected discontinuity encountered at r=1.66499885e+00 (|T^5| = 2.22976614e+00) ==> Suspected discontinuity encountered at r=1.67499885e+00 (|T^5| = 1.96601994e+00) ==> Suspected discontinuity encountered at r=1.68499885e+00 (|T^5| = 1.74754077e+00) ==> Suspected discontinuity encountered at r=1.69499885e+00 (|T^5| = 1.55044796e+00) ==> Suspected discontinuity encountered at r=1.70499885e+00 (|T^5| = 1.40139765e+00) ==> Suspected discontinuity encountered at r=1.71499885e+00 (|T^5| = 1.21574306e+00) ==> Suspected discontinuity encountered at r=1.72499885e+00 (|T^5| = 1.08866878e+00) ----------------------------------------------------------------------------------------------------- DIMER Bi--Lu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.34999921e+00 -1.72480377e+00 33 66 none Cutoff separation: 1.19380000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 8.46993532e-04 ** NO ** 2nd-Deriv -4.96452790e-04 ** NO ** 3rd-Deriv 3.32343171e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.67500,11.93800] at 1027 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BiLu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiLu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiLu.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiLu.dat") ==> Suspected discontinuity encountered at r=1.69499960e+00 (|T^5| = 4.32448094e+00) ==> Suspected discontinuity encountered at r=1.70499960e+00 (|T^5| = 3.89946179e+00) ==> Suspected discontinuity encountered at r=1.71499960e+00 (|T^5| = 3.35916202e+00) ==> Suspected discontinuity encountered at r=1.72499960e+00 (|T^5| = 3.05951601e+00) ==> Suspected discontinuity encountered at r=1.73499960e+00 (|T^5| = 2.71665199e+00) ==> Suspected discontinuity encountered at r=1.74499960e+00 (|T^5| = 2.40232028e+00) ==> Suspected discontinuity encountered at r=1.75499960e+00 (|T^5| = 2.19360466e+00) ==> Suspected discontinuity encountered at r=1.76499960e+00 (|T^5| = 1.89724048e+00) ==> Suspected discontinuity encountered at r=1.77499960e+00 (|T^5| = 1.73379889e+00) ==> Suspected discontinuity encountered at r=1.78499960e+00 (|T^5| = 1.54058623e+00) ==> Suspected discontinuity encountered at r=1.79499960e+00 (|T^5| = 1.36851749e+00) ==> Suspected discontinuity encountered at r=1.80499960e+00 (|T^5| = 1.24377978e+00) ==> Suspected discontinuity encountered at r=1.81499960e+00 (|T^5| = 1.09379262e+00) ==> Suspected discontinuity encountered at r=1.19049996e+01 (|T^5| = 1.10762285e+01) ----------------------------------------------------------------------------------------------------- DIMER Bi--Lv ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.23000240e+00 -1.88381480e+00 34 68 none Cutoff separation: 1.15104000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 9.59435317e-04 ** NO ** 2nd-Deriv -5.83242061e-04 ** NO ** 3rd-Deriv 4.05038815e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.61500,11.51040] at 990 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BiLv.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiLv.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiLv.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiLv.dat") ==> Suspected discontinuity encountered at r=1.63500120e+00 (|T^5| = 6.25891006e+00) ==> Suspected discontinuity encountered at r=1.64500120e+00 (|T^5| = 5.51827565e+00) ==> Suspected discontinuity encountered at r=1.65500120e+00 (|T^5| = 4.94333972e+00) ==> Suspected discontinuity encountered at r=1.66500120e+00 (|T^5| = 4.30321288e+00) ==> Suspected discontinuity encountered at r=1.67500120e+00 (|T^5| = 3.89949415e+00) ==> Suspected discontinuity encountered at r=1.68500120e+00 (|T^5| = 3.39534188e+00) ==> Suspected discontinuity encountered at r=1.69500120e+00 (|T^5| = 3.05414699e+00) ==> Suspected discontinuity encountered at r=1.70500120e+00 (|T^5| = 2.73673274e+00) ==> Suspected discontinuity encountered at r=1.71500120e+00 (|T^5| = 2.39495841e+00) ==> Suspected discontinuity encountered at r=1.72500120e+00 (|T^5| = 2.11935506e+00) ==> Suspected discontinuity encountered at r=1.73500120e+00 (|T^5| = 1.94009942e+00) ==> Suspected discontinuity encountered at r=1.74500120e+00 (|T^5| = 1.69604470e+00) ==> Suspected discontinuity encountered at r=1.75500120e+00 (|T^5| = 1.52599227e+00) ==> Suspected discontinuity encountered at r=1.76500120e+00 (|T^5| = 1.35106683e+00) ==> Suspected discontinuity encountered at r=1.77500120e+00 (|T^5| = 1.22401203e+00) ==> Suspected discontinuity encountered at r=1.78500120e+00 (|T^5| = 1.07755905e+00) ----------------------------------------------------------------------------------------------------- DIMER Bi--Mc ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.09999884e+00 -1.97121147e+00 34 68 none Cutoff separation: 1.10471000e+01 -4.90067709e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -4.90067709e-12 yes 1st-Deriv 1.04606284e-03 ** NO ** 2nd-Deriv -6.62560644e-04 ** NO ** 3rd-Deriv 4.79481198e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.55000,11.04710] at 950 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BiMc.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiMc.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiMc.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiMc.dat") ==> Suspected discontinuity encountered at r=1.56999942e+00 (|T^5| = 8.98948971e+00) ==> Suspected discontinuity encountered at r=1.57999942e+00 (|T^5| = 7.89132186e+00) ==> Suspected discontinuity encountered at r=1.58999942e+00 (|T^5| = 6.99125480e+00) ==> Suspected discontinuity encountered at r=1.59999942e+00 (|T^5| = 6.11971584e+00) ==> Suspected discontinuity encountered at r=1.60999942e+00 (|T^5| = 5.46605122e+00) ==> Suspected discontinuity encountered at r=1.61999942e+00 (|T^5| = 4.77992183e+00) ==> Suspected discontinuity encountered at r=1.62999942e+00 (|T^5| = 4.25476783e+00) ==> Suspected discontinuity encountered at r=1.63999942e+00 (|T^5| = 3.75742261e+00) ==> Suspected discontinuity encountered at r=1.64999942e+00 (|T^5| = 3.33275305e+00) ==> Suspected discontinuity encountered at r=1.65999942e+00 (|T^5| = 2.94362451e+00) ==> Suspected discontinuity encountered at r=1.66999942e+00 (|T^5| = 2.62605678e+00) ==> Suspected discontinuity encountered at r=1.67999942e+00 (|T^5| = 2.31716035e+00) ==> Suspected discontinuity encountered at r=1.68999942e+00 (|T^5| = 2.07110402e+00) ==> Suspected discontinuity encountered at r=1.69999942e+00 (|T^5| = 1.82227452e+00) ==> Suspected discontinuity encountered at r=1.70999942e+00 (|T^5| = 1.66586397e+00) ==> Suspected discontinuity encountered at r=1.71999942e+00 (|T^5| = 1.41943423e+00) ==> Suspected discontinuity encountered at r=1.72999942e+00 (|T^5| = 1.30120977e+00) ==> Suspected discontinuity encountered at r=1.73999942e+00 (|T^5| = 1.16058992e+00) ==> Suspected discontinuity encountered at r=1.74999942e+00 (|T^5| = 1.02578431e+00) ----------------------------------------------------------------------------------------------------- DIMER Bi--Md ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.21000013e+00 -9.86699313e-01 34 68 none Cutoff separation: 1.14391000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 5.05667792e-04 ** NO ** 2nd-Deriv -3.09320732e-04 ** NO ** 3rd-Deriv 2.16090571e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.60500,11.43910] at 984 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BiMd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiMd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiMd.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiMd.dat") ==> Suspected discontinuity encountered at r=1.62500007e+00 (|T^5| = 3.42120545e+00) ==> Suspected discontinuity encountered at r=1.63500007e+00 (|T^5| = 3.04286226e+00) ==> Suspected discontinuity encountered at r=1.64500007e+00 (|T^5| = 2.69515197e+00) ==> Suspected discontinuity encountered at r=1.65500007e+00 (|T^5| = 2.38423748e+00) ==> Suspected discontinuity encountered at r=1.66500007e+00 (|T^5| = 2.10920517e+00) ==> Suspected discontinuity encountered at r=1.67500007e+00 (|T^5| = 1.87766122e+00) ==> Suspected discontinuity encountered at r=1.68500007e+00 (|T^5| = 1.67256024e+00) ==> Suspected discontinuity encountered at r=1.69500007e+00 (|T^5| = 1.46351955e+00) ==> Suspected discontinuity encountered at r=1.70500007e+00 (|T^5| = 1.34836928e+00) ==> Suspected discontinuity encountered at r=1.71500007e+00 (|T^5| = 1.14416428e+00) ==> Suspected discontinuity encountered at r=1.72500007e+00 (|T^5| = 1.05571567e+00) ----------------------------------------------------------------------------------------------------- DIMER Bi--Mg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.88999742e+00 -4.03874622e-01 34 68 none Cutoff separation: 1.02987500e+01 -2.07255827e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -2.07255827e-12 yes 1st-Deriv 2.29896865e-04 ** NO ** 2nd-Deriv -1.56194119e-04 ** NO ** 3rd-Deriv 1.21247948e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.44500,10.29875] at 886 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BiMg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiMg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiMg.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiMg.dat") ==> Suspected discontinuity encountered at r=1.46499871e+00 (|T^5| = 3.15364054e+00) ==> Suspected discontinuity encountered at r=1.47499871e+00 (|T^5| = 2.74533810e+00) ==> Suspected discontinuity encountered at r=1.48499871e+00 (|T^5| = 2.40747468e+00) ==> Suspected discontinuity encountered at r=1.49499871e+00 (|T^5| = 2.10455496e+00) ==> Suspected discontinuity encountered at r=1.50499871e+00 (|T^5| = 1.83754632e+00) ==> Suspected discontinuity encountered at r=1.51499871e+00 (|T^5| = 1.61512354e+00) ==> Suspected discontinuity encountered at r=1.52499871e+00 (|T^5| = 1.41550255e+00) ==> Suspected discontinuity encountered at r=1.53499871e+00 (|T^5| = 1.23975714e+00) ==> Suspected discontinuity encountered at r=1.54499871e+00 (|T^5| = 1.09340199e+00) ----------------------------------------------------------------------------------------------------- DIMER Bi--Mn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.87000077e+00 -1.11590945e+00 34 69 none Cutoff separation: 1.02274950e+01 -1.96036264e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.96036264e-12 yes 1st-Deriv 6.39630933e-04 ** NO ** 2nd-Deriv -4.37599007e-04 ** NO ** 3rd-Deriv 3.42059213e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.43500,10.22749] at 880 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BiMn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiMn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiMn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiMn.dat") ==> Suspected discontinuity encountered at r=1.45500038e+00 (|T^5| = 9.18773622e+00) ==> Suspected discontinuity encountered at r=1.46500038e+00 (|T^5| = 8.00570490e+00) ==> Suspected discontinuity encountered at r=1.47500038e+00 (|T^5| = 6.99102581e+00) ==> Suspected discontinuity encountered at r=1.48500038e+00 (|T^5| = 6.11617701e+00) ==> Suspected discontinuity encountered at r=1.49500038e+00 (|T^5| = 5.34049425e+00) ==> Suspected discontinuity encountered at r=1.50500038e+00 (|T^5| = 4.68396733e+00) ==> Suspected discontinuity encountered at r=1.51500038e+00 (|T^5| = 4.10126794e+00) ==> Suspected discontinuity encountered at r=1.52500038e+00 (|T^5| = 3.59327036e+00) ==> Suspected discontinuity encountered at r=1.53500038e+00 (|T^5| = 3.15837056e+00) ==> Suspected discontinuity encountered at r=1.54500038e+00 (|T^5| = 2.77704133e+00) ==> Suspected discontinuity encountered at r=1.55500038e+00 (|T^5| = 2.42900491e+00) ==> Suspected discontinuity encountered at r=1.56500038e+00 (|T^5| = 2.15823540e+00) ==> Suspected discontinuity encountered at r=1.57500038e+00 (|T^5| = 1.87984003e+00) ==> Suspected discontinuity encountered at r=1.58500038e+00 (|T^5| = 1.67151015e+00) ==> Suspected discontinuity encountered at r=1.59500038e+00 (|T^5| = 1.46562103e+00) ==> Suspected discontinuity encountered at r=1.60500038e+00 (|T^5| = 1.29937265e+00) ==> Suspected discontinuity encountered at r=1.61500038e+00 (|T^5| = 1.14376043e+00) ==> Suspected discontinuity encountered at r=1.62500038e+00 (|T^5| = 1.01436625e+00) ==> Suspected discontinuity encountered at r=1.01950004e+01 (|T^5| = 1.24486401e+01) ----------------------------------------------------------------------------------------------------- DIMER Bi--Mo ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.02000098e+00 -3.04782417e+00 34 68 none Cutoff separation: 1.07620500e+01 -1.76133587e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.76133587e-12 yes 1st-Deriv 1.66020122e-03 ** NO ** 2nd-Deriv -1.07939865e-03 ** NO ** 3rd-Deriv 8.01827790e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.51000,10.76205] at 926 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BiMo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiMo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiMo.dat") ==> Suspected discontinuity encountered at r=1.53000049e+00 (|T^5| = 1.36951227e+00) ==> Suspected discontinuity encountered at r=1.54000049e+00 (|T^5| = 1.21046317e+00) ==> Suspected discontinuity encountered at r=1.55000049e+00 (|T^5| = 1.07070840e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiMo.dat") ==> Suspected discontinuity encountered at r=1.53000049e+00 (|T^5| = 1.69794317e+01) ==> Suspected discontinuity encountered at r=1.54000049e+00 (|T^5| = 1.48937205e+01) ==> Suspected discontinuity encountered at r=1.55000049e+00 (|T^5| = 1.30779276e+01) ==> Suspected discontinuity encountered at r=1.56000049e+00 (|T^5| = 1.15289630e+01) ==> Suspected discontinuity encountered at r=1.57000049e+00 (|T^5| = 1.01387278e+01) ==> Suspected discontinuity encountered at r=1.58000049e+00 (|T^5| = 8.91525742e+00) ==> Suspected discontinuity encountered at r=1.59000049e+00 (|T^5| = 7.89396326e+00) ==> Suspected discontinuity encountered at r=1.60000049e+00 (|T^5| = 6.93998562e+00) ==> Suspected discontinuity encountered at r=1.61000049e+00 (|T^5| = 6.13419038e+00) ==> Suspected discontinuity encountered at r=1.62000049e+00 (|T^5| = 5.42730213e+00) ==> Suspected discontinuity encountered at r=1.63000049e+00 (|T^5| = 4.80749005e+00) ==> Suspected discontinuity encountered at r=1.64000049e+00 (|T^5| = 4.22270320e+00) ==> Suspected discontinuity encountered at r=1.65000049e+00 (|T^5| = 3.78403096e+00) ==> Suspected discontinuity encountered at r=1.66000049e+00 (|T^5| = 3.32189600e+00) ==> Suspected discontinuity encountered at r=1.67000049e+00 (|T^5| = 2.95877674e+00) ==> Suspected discontinuity encountered at r=1.68000049e+00 (|T^5| = 2.62881152e+00) ==> Suspected discontinuity encountered at r=1.69000049e+00 (|T^5| = 2.32669811e+00) ==> Suspected discontinuity encountered at r=1.70000049e+00 (|T^5| = 2.06923470e+00) ==> Suspected discontinuity encountered at r=1.71000049e+00 (|T^5| = 1.87955790e+00) ==> Suspected discontinuity encountered at r=1.72000049e+00 (|T^5| = 1.59913561e+00) ==> Suspected discontinuity encountered at r=1.73000049e+00 (|T^5| = 1.47175430e+00) ==> Suspected discontinuity encountered at r=1.74000049e+00 (|T^5| = 1.31335611e+00) ==> Suspected discontinuity encountered at r=1.75000049e+00 (|T^5| = 1.15163253e+00) ==> Suspected discontinuity encountered at r=1.76000049e+00 (|T^5| = 1.05384831e+00) ==> Suspected discontinuity encountered at r=1.07300005e+01 (|T^5| = 2.72906180e+01) ----------------------------------------------------------------------------------------------------- DIMER Bi--Mt ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.77000062e+00 -2.63017325e+00 32 64 none Cutoff separation: 9.87113499e+00 -1.31657424e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.31657424e-11 yes 1st-Deriv 1.56202246e-03 ** NO ** 2nd-Deriv -1.10722614e-03 ** NO ** 3rd-Deriv 8.96733673e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.38500,9.87113] at 849 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BiMt.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiMt.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiMt.dat") ==> Suspected discontinuity encountered at r=1.40500031e+00 (|T^5| = 2.10569821e+00) ==> Suspected discontinuity encountered at r=1.41500031e+00 (|T^5| = 1.84096037e+00) ==> Suspected discontinuity encountered at r=1.42500031e+00 (|T^5| = 1.61098099e+00) ==> Suspected discontinuity encountered at r=1.43500031e+00 (|T^5| = 1.41107739e+00) ==> Suspected discontinuity encountered at r=1.44500031e+00 (|T^5| = 1.23711925e+00) ==> Suspected discontinuity encountered at r=1.45500031e+00 (|T^5| = 1.08553922e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiMt.dat") ==> Suspected discontinuity encountered at r=1.40500031e+00 (|T^5| = 2.84440249e+01) ==> Suspected discontinuity encountered at r=1.41500031e+00 (|T^5| = 2.46155596e+01) ==> Suspected discontinuity encountered at r=1.42500031e+00 (|T^5| = 2.14280538e+01) ==> Suspected discontinuity encountered at r=1.43500031e+00 (|T^5| = 1.86426152e+01) ==> Suspected discontinuity encountered at r=1.44500031e+00 (|T^5| = 1.62117310e+01) ==> Suspected discontinuity encountered at r=1.45500031e+00 (|T^5| = 1.41442598e+01) ==> Suspected discontinuity encountered at r=1.46500031e+00 (|T^5| = 1.23159631e+01) ==> Suspected discontinuity encountered at r=1.47500031e+00 (|T^5| = 1.07927301e+01) ==> Suspected discontinuity encountered at r=1.48500031e+00 (|T^5| = 9.39515364e+00) ==> Suspected discontinuity encountered at r=1.49500031e+00 (|T^5| = 8.23130453e+00) ==> Suspected discontinuity encountered at r=1.50500031e+00 (|T^5| = 7.20849306e+00) ==> Suspected discontinuity encountered at r=1.51500031e+00 (|T^5| = 6.31854291e+00) ==> Suspected discontinuity encountered at r=1.52500031e+00 (|T^5| = 5.53091138e+00) ==> Suspected discontinuity encountered at r=1.53500031e+00 (|T^5| = 4.86645446e+00) ==> Suspected discontinuity encountered at r=1.54500031e+00 (|T^5| = 4.26296961e+00) ==> Suspected discontinuity encountered at r=1.55500031e+00 (|T^5| = 3.76695203e+00) ==> Suspected discontinuity encountered at r=1.56500031e+00 (|T^5| = 3.28956654e+00) ==> Suspected discontinuity encountered at r=1.57500031e+00 (|T^5| = 2.92159583e+00) ==> Suspected discontinuity encountered at r=1.58500031e+00 (|T^5| = 2.55676152e+00) ==> Suspected discontinuity encountered at r=1.59500031e+00 (|T^5| = 2.26535804e+00) ==> Suspected discontinuity encountered at r=1.60500031e+00 (|T^5| = 1.99689917e+00) ==> Suspected discontinuity encountered at r=1.61500031e+00 (|T^5| = 1.76149720e+00) ==> Suspected discontinuity encountered at r=1.62500031e+00 (|T^5| = 1.56500623e+00) ==> Suspected discontinuity encountered at r=1.63500031e+00 (|T^5| = 1.37147007e+00) ==> Suspected discontinuity encountered at r=1.64500031e+00 (|T^5| = 1.23343523e+00) ==> Suspected discontinuity encountered at r=1.65500031e+00 (|T^5| = 1.07035850e+00) ----------------------------------------------------------------------------------------------------- DIMER Bi--N ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.19000203e+00 -4.49966899e+00 31 62 none Cutoff separation: 7.80424999e+00 -1.77289607e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.77289607e-11 yes 1st-Deriv 3.38004763e-03 ** NO ** 2nd-Deriv -3.03045467e-03 ** NO ** 3rd-Deriv 3.10435132e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.09500,7.80425] at 671 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BiN.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiN.dat") ==> Suspected discontinuity encountered at r=1.11500102e+00 (|T^5| = 1.06335386e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiN.dat") ==> Suspected discontinuity encountered at r=1.11500102e+00 (|T^5| = 1.71076875e+01) ==> Suspected discontinuity encountered at r=1.12500102e+00 (|T^5| = 1.44468237e+01) ==> Suspected discontinuity encountered at r=1.13500102e+00 (|T^5| = 1.22180269e+01) ==> Suspected discontinuity encountered at r=1.14500102e+00 (|T^5| = 1.03482592e+01) ==> Suspected discontinuity encountered at r=1.15500102e+00 (|T^5| = 8.77712500e+00) ==> Suspected discontinuity encountered at r=1.16500102e+00 (|T^5| = 7.45516475e+00) ==> Suspected discontinuity encountered at r=1.17500102e+00 (|T^5| = 6.34102556e+00) ==> Suspected discontinuity encountered at r=1.18500102e+00 (|T^5| = 5.40078569e+00) ==> Suspected discontinuity encountered at r=1.19500102e+00 (|T^5| = 4.60613228e+00) ==> Suspected discontinuity encountered at r=1.20500102e+00 (|T^5| = 3.93359020e+00) ==> Suspected discontinuity encountered at r=1.21500102e+00 (|T^5| = 3.36360517e+00) ==> Suspected discontinuity encountered at r=1.22500102e+00 (|T^5| = 2.87987480e+00) ==> Suspected discontinuity encountered at r=1.23500102e+00 (|T^5| = 2.46881806e+00) ==> Suspected discontinuity encountered at r=1.24500102e+00 (|T^5| = 2.11904929e+00) ==> Suspected discontinuity encountered at r=1.25500102e+00 (|T^5| = 1.82102849e+00) ==> Suspected discontinuity encountered at r=1.26500102e+00 (|T^5| = 1.56681032e+00) ==> Suspected discontinuity encountered at r=1.27500102e+00 (|T^5| = 1.34965815e+00) ==> Suspected discontinuity encountered at r=1.28500102e+00 (|T^5| = 1.16395828e+00) ==> Suspected discontinuity encountered at r=1.29500102e+00 (|T^5| = 1.00493351e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiN.dat") ==> Suspected discontinuity encountered at r=1.11500102e+00 (|T^5| = 2.90532607e+02) ==> Suspected discontinuity encountered at r=1.12500102e+00 (|T^5| = 2.43121282e+02) ==> Suspected discontinuity encountered at r=1.13500102e+00 (|T^5| = 2.03866368e+02) ==> Suspected discontinuity encountered at r=1.14500102e+00 (|T^5| = 1.71096443e+02) ==> Suspected discontinuity encountered at r=1.15500102e+00 (|T^5| = 1.43962712e+02) ==> Suspected discontinuity encountered at r=1.16500102e+00 (|T^5| = 1.21137290e+02) ==> Suspected discontinuity encountered at r=1.17500102e+00 (|T^5| = 1.02229577e+02) ==> Suspected discontinuity encountered at r=1.18500102e+00 (|T^5| = 8.63265061e+01) ==> Suspected discontinuity encountered at r=1.19500102e+00 (|T^5| = 7.29793402e+01) ==> Suspected discontinuity encountered at r=1.20500102e+00 (|T^5| = 6.18609886e+01) ==> Suspected discontinuity encountered at r=1.21500102e+00 (|T^5| = 5.24192079e+01) ==> Suspected discontinuity encountered at r=1.22500102e+00 (|T^5| = 4.45399551e+01) ==> Suspected discontinuity encountered at r=1.23500102e+00 (|T^5| = 3.78695408e+01) ==> Suspected discontinuity encountered at r=1.24500102e+00 (|T^5| = 3.22497584e+01) ==> Suspected discontinuity encountered at r=1.25500102e+00 (|T^5| = 2.74810545e+01) ==> Suspected discontinuity encountered at r=1.26500102e+00 (|T^5| = 2.34783674e+01) ==> Suspected discontinuity encountered at r=1.27500102e+00 (|T^5| = 2.00438786e+01) ==> Suspected discontinuity encountered at r=1.28500102e+00 (|T^5| = 1.71825170e+01) ==> Suspected discontinuity encountered at r=1.29500102e+00 (|T^5| = 1.46832326e+01) ==> Suspected discontinuity encountered at r=1.30500102e+00 (|T^5| = 1.26320736e+01) ==> Suspected discontinuity encountered at r=1.31500102e+00 (|T^5| = 1.08231630e+01) ==> Suspected discontinuity encountered at r=1.32500102e+00 (|T^5| = 9.31448321e+00) ==> Suspected discontinuity encountered at r=1.33500102e+00 (|T^5| = 8.02242647e+00) ==> Suspected discontinuity encountered at r=1.34500102e+00 (|T^5| = 6.89770694e+00) ==> Suspected discontinuity encountered at r=1.35500102e+00 (|T^5| = 5.96997567e+00) ==> Suspected discontinuity encountered at r=1.36500102e+00 (|T^5| = 5.13560606e+00) ==> Suspected discontinuity encountered at r=1.37500102e+00 (|T^5| = 4.45767670e+00) ==> Suspected discontinuity encountered at r=1.38500102e+00 (|T^5| = 3.84225348e+00) ==> Suspected discontinuity encountered at r=1.39500102e+00 (|T^5| = 3.34065703e+00) ==> Suspected discontinuity encountered at r=1.40500102e+00 (|T^5| = 2.88960869e+00) ==> Suspected discontinuity encountered at r=1.41500102e+00 (|T^5| = 2.51103594e+00) ==> Suspected discontinuity encountered at r=1.42500102e+00 (|T^5| = 2.17964651e+00) ==> Suspected discontinuity encountered at r=1.43500102e+00 (|T^5| = 1.90022940e+00) ==> Suspected discontinuity encountered at r=1.44500102e+00 (|T^5| = 1.65039828e+00) ==> Suspected discontinuity encountered at r=1.45500102e+00 (|T^5| = 1.43867268e+00) ==> Suspected discontinuity encountered at r=1.46500102e+00 (|T^5| = 1.25540261e+00) ==> Suspected discontinuity encountered at r=1.47500102e+00 (|T^5| = 1.09808690e+00) ----------------------------------------------------------------------------------------------------- DIMER Bi--Na ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.13999778e+00 -1.23666613e+00 33 67 none Cutoff separation: 1.11896500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 6.47897280e-04 ** NO ** 2nd-Deriv -4.05160520e-04 ** NO ** 3rd-Deriv 2.89348031e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.57000,11.18965] at 962 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BiNa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiNa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiNa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiNa.dat") ==> Suspected discontinuity encountered at r=1.58999889e+00 (|T^5| = 5.10748157e+00) ==> Suspected discontinuity encountered at r=1.59999889e+00 (|T^5| = 4.49656516e+00) ==> Suspected discontinuity encountered at r=1.60999889e+00 (|T^5| = 3.97463775e+00) ==> Suspected discontinuity encountered at r=1.61999889e+00 (|T^5| = 3.51987421e+00) ==> Suspected discontinuity encountered at r=1.62999889e+00 (|T^5| = 3.10024922e+00) ==> Suspected discontinuity encountered at r=1.63999889e+00 (|T^5| = 2.75368154e+00) ==> Suspected discontinuity encountered at r=1.64999889e+00 (|T^5| = 2.43424031e+00) ==> Suspected discontinuity encountered at r=1.65999889e+00 (|T^5| = 2.16677833e+00) ==> Suspected discontinuity encountered at r=1.66999889e+00 (|T^5| = 1.90533006e+00) ==> Suspected discontinuity encountered at r=1.67999889e+00 (|T^5| = 1.70988224e+00) ==> Suspected discontinuity encountered at r=1.68999889e+00 (|T^5| = 1.50061881e+00) ==> Suspected discontinuity encountered at r=1.69999889e+00 (|T^5| = 1.34975667e+00) ==> Suspected discontinuity encountered at r=1.70999889e+00 (|T^5| = 1.20524770e+00) ==> Suspected discontinuity encountered at r=1.71999889e+00 (|T^5| = 1.04784439e+00) ----------------------------------------------------------------------------------------------------- DIMER Bi--Nb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.12000113e+00 -3.31006706e+00 33 66 none Cutoff separation: 1.11184000e+01 -5.72396427e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -5.72396427e-12 yes 1st-Deriv 1.74526987e-03 ** NO ** 2nd-Deriv -1.09833910e-03 ** NO ** 3rd-Deriv 7.89747735e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.56000,11.11840] at 956 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BiNb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiNb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiNb.dat") ==> Suspected discontinuity encountered at r=1.58000056e+00 (|T^5| = 1.19564174e+00) ==> Suspected discontinuity encountered at r=1.59000056e+00 (|T^5| = 1.06087888e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiNb.dat") ==> Suspected discontinuity encountered at r=1.58000056e+00 (|T^5| = 1.43266510e+01) ==> Suspected discontinuity encountered at r=1.59000056e+00 (|T^5| = 1.26316735e+01) ==> Suspected discontinuity encountered at r=1.60000056e+00 (|T^5| = 1.11858855e+01) ==> Suspected discontinuity encountered at r=1.61000056e+00 (|T^5| = 9.82534424e+00) ==> Suspected discontinuity encountered at r=1.62000056e+00 (|T^5| = 8.72959575e+00) ==> Suspected discontinuity encountered at r=1.63000056e+00 (|T^5| = 7.69624642e+00) ==> Suspected discontinuity encountered at r=1.64000056e+00 (|T^5| = 6.81364224e+00) ==> Suspected discontinuity encountered at r=1.65000056e+00 (|T^5| = 6.05637300e+00) ==> Suspected discontinuity encountered at r=1.66000056e+00 (|T^5| = 5.33034265e+00) ==> Suspected discontinuity encountered at r=1.67000056e+00 (|T^5| = 4.77137774e+00) ==> Suspected discontinuity encountered at r=1.68000056e+00 (|T^5| = 4.19379577e+00) ==> Suspected discontinuity encountered at r=1.69000056e+00 (|T^5| = 3.76347665e+00) ==> Suspected discontinuity encountered at r=1.70000056e+00 (|T^5| = 3.29959603e+00) ==> Suspected discontinuity encountered at r=1.71000056e+00 (|T^5| = 3.04562250e+00) ==> Suspected discontinuity encountered at r=1.72000056e+00 (|T^5| = 2.53052565e+00) ==> Suspected discontinuity encountered at r=1.73000056e+00 (|T^5| = 2.40226393e+00) ==> Suspected discontinuity encountered at r=1.74000056e+00 (|T^5| = 2.08129122e+00) ==> Suspected discontinuity encountered at r=1.75000056e+00 (|T^5| = 1.86632595e+00) ==> Suspected discontinuity encountered at r=1.76000056e+00 (|T^5| = 1.67609980e+00) ==> Suspected discontinuity encountered at r=1.77000056e+00 (|T^5| = 1.48082884e+00) ==> Suspected discontinuity encountered at r=1.78000056e+00 (|T^5| = 1.32680974e+00) ==> Suspected discontinuity encountered at r=1.79000056e+00 (|T^5| = 1.19538864e+00) ==> Suspected discontinuity encountered at r=1.80000056e+00 (|T^5| = 1.06186209e+00) ----------------------------------------------------------------------------------------------------- DIMER Bi--Nd ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.48999829e+00 -1.30435611e+00 33 67 none Cutoff separation: 1.24369500e+01 -2.40301442e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.40301442e-12 yes 1st-Deriv 6.14813786e-04 ** NO ** 2nd-Deriv -3.45896253e-04 ** NO ** 3rd-Deriv 2.22344407e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.74500,12.43695] at 1070 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BiNd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiNd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiNd.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiNd.dat") ==> Suspected discontinuity encountered at r=1.76499915e+00 (|T^5| = 2.37794092e+00) ==> Suspected discontinuity encountered at r=1.77499915e+00 (|T^5| = 2.11376707e+00) ==> Suspected discontinuity encountered at r=1.78499915e+00 (|T^5| = 1.91436376e+00) ==> Suspected discontinuity encountered at r=1.79499915e+00 (|T^5| = 1.69706885e+00) ==> Suspected discontinuity encountered at r=1.80499915e+00 (|T^5| = 1.52799984e+00) ==> Suspected discontinuity encountered at r=1.81499915e+00 (|T^5| = 1.36374920e+00) ==> Suspected discontinuity encountered at r=1.82499915e+00 (|T^5| = 1.21578415e+00) ==> Suspected discontinuity encountered at r=1.83499915e+00 (|T^5| = 1.10737966e+00) ==> Suspected discontinuity encountered at r=1.24049991e+01 (|T^5| = 8.21406697e+00) ----------------------------------------------------------------------------------------------------- DIMER Bi--Ne ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.05999848e+00 -8.70097071e-02 31 62 none Cutoff separation: 7.34098501e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 6.94835216e-05 ** NO ** 2nd-Deriv -6.62303152e-05 ** NO ** 3rd-Deriv 7.20770525e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.03000,7.34099] at 632 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BiNe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiNe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiNe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiNe.dat") ==> Suspected discontinuity encountered at r=1.04999924e+00 (|T^5| = 8.91785864e+00) ==> Suspected discontinuity encountered at r=1.05999924e+00 (|T^5| = 7.38494928e+00) ==> Suspected discontinuity encountered at r=1.06999924e+00 (|T^5| = 6.12349436e+00) ==> Suspected discontinuity encountered at r=1.07999924e+00 (|T^5| = 5.08824941e+00) ==> Suspected discontinuity encountered at r=1.08999924e+00 (|T^5| = 4.23395997e+00) ==> Suspected discontinuity encountered at r=1.09999924e+00 (|T^5| = 3.53000340e+00) ==> Suspected discontinuity encountered at r=1.10999924e+00 (|T^5| = 2.94652670e+00) ==> Suspected discontinuity encountered at r=1.11999924e+00 (|T^5| = 2.46536790e+00) ==> Suspected discontinuity encountered at r=1.12999924e+00 (|T^5| = 2.06429889e+00) ==> Suspected discontinuity encountered at r=1.13999924e+00 (|T^5| = 1.73226863e+00) ==> Suspected discontinuity encountered at r=1.14999924e+00 (|T^5| = 1.45501869e+00) ==> Suspected discontinuity encountered at r=1.15999924e+00 (|T^5| = 1.22495612e+00) ==> Suspected discontinuity encountered at r=1.16999924e+00 (|T^5| = 1.03196987e+00) ----------------------------------------------------------------------------------------------------- DIMER Bi--Nh ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.83999735e+00 -1.03833089e+00 34 68 none Cutoff separation: 1.01205900e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 6.01444594e-04 ** NO ** 2nd-Deriv -4.15816658e-04 ** NO ** 3rd-Deriv 3.28272428e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.42000,10.12059] at 871 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BiNh.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiNh.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiNh.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiNh.dat") ==> Suspected discontinuity encountered at r=1.43999868e+00 (|T^5| = 9.26614803e+00) ==> Suspected discontinuity encountered at r=1.44999868e+00 (|T^5| = 8.06045739e+00) ==> Suspected discontinuity encountered at r=1.45999868e+00 (|T^5| = 7.04177226e+00) ==> Suspected discontinuity encountered at r=1.46999868e+00 (|T^5| = 6.13202544e+00) ==> Suspected discontinuity encountered at r=1.47999868e+00 (|T^5| = 5.35883953e+00) ==> Suspected discontinuity encountered at r=1.48999868e+00 (|T^5| = 4.69376852e+00) ==> Suspected discontinuity encountered at r=1.49999868e+00 (|T^5| = 4.09716821e+00) ==> Suspected discontinuity encountered at r=1.50999868e+00 (|T^5| = 3.59590020e+00) ==> Suspected discontinuity encountered at r=1.51999868e+00 (|T^5| = 3.14734118e+00) ==> Suspected discontinuity encountered at r=1.52999868e+00 (|T^5| = 2.76551236e+00) ==> Suspected discontinuity encountered at r=1.53999868e+00 (|T^5| = 2.42748183e+00) ==> Suspected discontinuity encountered at r=1.54999868e+00 (|T^5| = 2.12683228e+00) ==> Suspected discontinuity encountered at r=1.55999868e+00 (|T^5| = 1.88539057e+00) ==> Suspected discontinuity encountered at r=1.56999868e+00 (|T^5| = 1.64338739e+00) ==> Suspected discontinuity encountered at r=1.57999868e+00 (|T^5| = 1.45993634e+00) ==> Suspected discontinuity encountered at r=1.58999868e+00 (|T^5| = 1.27943894e+00) ==> Suspected discontinuity encountered at r=1.59999868e+00 (|T^5| = 1.13554363e+00) ==> Suspected discontinuity encountered at r=1.00899987e+01 (|T^5| = 3.04266811e+00) ----------------------------------------------------------------------------------------------------- DIMER Bi--Ni ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.72000055e+00 -2.07576534e+00 32 64 none Cutoff separation: 9.69295999e+00 -7.15436954e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -7.15436954e-12 yes 1st-Deriv 1.25542456e-03 ** NO ** 2nd-Deriv -9.06254854e-04 ** NO ** 3rd-Deriv 7.47460352e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.36000,9.69296] at 834 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BiNi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiNi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiNi.dat") ==> Suspected discontinuity encountered at r=1.38000027e+00 (|T^5| = 1.87643855e+00) ==> Suspected discontinuity encountered at r=1.39000027e+00 (|T^5| = 1.63657781e+00) ==> Suspected discontinuity encountered at r=1.40000027e+00 (|T^5| = 1.42873887e+00) ==> Suspected discontinuity encountered at r=1.41000027e+00 (|T^5| = 1.24848884e+00) ==> Suspected discontinuity encountered at r=1.42000027e+00 (|T^5| = 1.09202983e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiNi.dat") ==> Suspected discontinuity encountered at r=1.38000027e+00 (|T^5| = 2.57772137e+01) ==> Suspected discontinuity encountered at r=1.39000027e+00 (|T^5| = 2.22986074e+01) ==> Suspected discontinuity encountered at r=1.40000027e+00 (|T^5| = 1.93326050e+01) ==> Suspected discontinuity encountered at r=1.41000027e+00 (|T^5| = 1.67818444e+01) ==> Suspected discontinuity encountered at r=1.42000027e+00 (|T^5| = 1.45730974e+01) ==> Suspected discontinuity encountered at r=1.43000027e+00 (|T^5| = 1.26628731e+01) ==> Suspected discontinuity encountered at r=1.44000027e+00 (|T^5| = 1.10295199e+01) ==> Suspected discontinuity encountered at r=1.45000027e+00 (|T^5| = 9.59545175e+00) ==> Suspected discontinuity encountered at r=1.46000027e+00 (|T^5| = 8.38548675e+00) ==> Suspected discontinuity encountered at r=1.47000027e+00 (|T^5| = 7.29722532e+00) ==> Suspected discontinuity encountered at r=1.48000027e+00 (|T^5| = 6.38529507e+00) ==> Suspected discontinuity encountered at r=1.49000027e+00 (|T^5| = 5.58526605e+00) ==> Suspected discontinuity encountered at r=1.50000027e+00 (|T^5| = 4.87900461e+00) ==> Suspected discontinuity encountered at r=1.51000027e+00 (|T^5| = 4.27975017e+00) ==> Suspected discontinuity encountered at r=1.52000027e+00 (|T^5| = 3.74615848e+00) ==> Suspected discontinuity encountered at r=1.53000027e+00 (|T^5| = 3.29766654e+00) ==> Suspected discontinuity encountered at r=1.54000027e+00 (|T^5| = 2.88084024e+00) ==> Suspected discontinuity encountered at r=1.55000027e+00 (|T^5| = 2.54484165e+00) ==> Suspected discontinuity encountered at r=1.56000027e+00 (|T^5| = 2.22947818e+00) ==> Suspected discontinuity encountered at r=1.57000027e+00 (|T^5| = 1.96907421e+00) ==> Suspected discontinuity encountered at r=1.58000027e+00 (|T^5| = 1.73106263e+00) ==> Suspected discontinuity encountered at r=1.59000027e+00 (|T^5| = 1.52525273e+00) ==> Suspected discontinuity encountered at r=1.60000027e+00 (|T^5| = 1.35110730e+00) ==> Suspected discontinuity encountered at r=1.61000027e+00 (|T^5| = 1.18706838e+00) ==> Suspected discontinuity encountered at r=1.62000027e+00 (|T^5| = 1.05448289e+00) ==> Suspected discontinuity encountered at r=9.66000027e+00 (|T^5| = 1.57112011e+01) ----------------------------------------------------------------------------------------------------- DIMER Bi--No ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.23999792e+00 -4.93573988e-01 33 66 none Cutoff separation: 1.15460500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.50599306e-04 ** NO ** 2nd-Deriv -1.51869531e-04 ** NO ** 3rd-Deriv 1.05124079e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.62000,11.54605] at 993 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BiNo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiNo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiNo.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiNo.dat") ==> Suspected discontinuity encountered at r=1.63999896e+00 (|T^5| = 1.59189907e+00) ==> Suspected discontinuity encountered at r=1.64999896e+00 (|T^5| = 1.42446471e+00) ==> Suspected discontinuity encountered at r=1.65999896e+00 (|T^5| = 1.24806531e+00) ==> Suspected discontinuity encountered at r=1.66999896e+00 (|T^5| = 1.12017340e+00) ----------------------------------------------------------------------------------------------------- DIMER Bi--Np ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.38000262e+00 -2.46080626e+00 33 66 none Cutoff separation: 1.20449500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.19767196e-03 ** NO ** 2nd-Deriv -6.95755426e-04 ** NO ** 3rd-Deriv 4.61651156e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.69000,12.04495] at 1036 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BiNp.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiNp.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiNp.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiNp.dat") ==> Suspected discontinuity encountered at r=1.71000131e+00 (|T^5| = 5.87392348e+00) ==> Suspected discontinuity encountered at r=1.72000131e+00 (|T^5| = 4.97158484e+00) ==> Suspected discontinuity encountered at r=1.73000131e+00 (|T^5| = 4.63081939e+00) ==> Suspected discontinuity encountered at r=1.74000131e+00 (|T^5| = 4.05689617e+00) ==> Suspected discontinuity encountered at r=1.75000131e+00 (|T^5| = 3.63412026e+00) ==> Suspected discontinuity encountered at r=1.76000131e+00 (|T^5| = 3.23360928e+00) ==> Suspected discontinuity encountered at r=1.77000131e+00 (|T^5| = 2.89684339e+00) ==> Suspected discontinuity encountered at r=1.78000131e+00 (|T^5| = 2.58576399e+00) ==> Suspected discontinuity encountered at r=1.79000131e+00 (|T^5| = 2.29903690e+00) ==> Suspected discontinuity encountered at r=1.80000131e+00 (|T^5| = 2.09131559e+00) ==> Suspected discontinuity encountered at r=1.81000131e+00 (|T^5| = 1.82643604e+00) ==> Suspected discontinuity encountered at r=1.82000131e+00 (|T^5| = 1.67571669e+00) ==> Suspected discontinuity encountered at r=1.83000131e+00 (|T^5| = 1.47964461e+00) ==> Suspected discontinuity encountered at r=1.84000131e+00 (|T^5| = 1.33826619e+00) ==> Suspected discontinuity encountered at r=1.85000131e+00 (|T^5| = 1.19054269e+00) ==> Suspected discontinuity encountered at r=1.86000131e+00 (|T^5| = 1.08395169e+00) ----------------------------------------------------------------------------------------------------- DIMER Bi--O ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.14000195e+00 -3.26214362e+00 31 62 none Cutoff separation: 7.62607500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.50768945e-03 ** NO ** 2nd-Deriv -2.30089230e-03 ** NO ** 3rd-Deriv 2.41086916e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.07000,7.62608] at 656 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BiO.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiO.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiO.dat") ==> Suspected discontinuity encountered at r=1.09000098e+00 (|T^5| = 1.44393510e+01) ==> Suspected discontinuity encountered at r=1.10000098e+00 (|T^5| = 1.21468001e+01) ==> Suspected discontinuity encountered at r=1.11000098e+00 (|T^5| = 1.02340412e+01) ==> Suspected discontinuity encountered at r=1.12000098e+00 (|T^5| = 8.63575588e+00) ==> Suspected discontinuity encountered at r=1.13000098e+00 (|T^5| = 7.29798770e+00) ==> Suspected discontinuity encountered at r=1.14000098e+00 (|T^5| = 6.17658710e+00) ==> Suspected discontinuity encountered at r=1.15000098e+00 (|T^5| = 5.23506621e+00) ==> Suspected discontinuity encountered at r=1.16000098e+00 (|T^5| = 4.44338836e+00) ==> Suspected discontinuity encountered at r=1.17000098e+00 (|T^5| = 3.77674299e+00) ==> Suspected discontinuity encountered at r=1.18000098e+00 (|T^5| = 3.21447078e+00) ==> Suspected discontinuity encountered at r=1.19000098e+00 (|T^5| = 2.73969439e+00) ==> Suspected discontinuity encountered at r=1.20000098e+00 (|T^5| = 2.33807820e+00) ==> Suspected discontinuity encountered at r=1.21000098e+00 (|T^5| = 1.99799039e+00) ==> Suspected discontinuity encountered at r=1.22000098e+00 (|T^5| = 1.70954263e+00) ==> Suspected discontinuity encountered at r=1.23000098e+00 (|T^5| = 1.46460494e+00) ==> Suspected discontinuity encountered at r=1.24000098e+00 (|T^5| = 1.25631376e+00) ==> Suspected discontinuity encountered at r=1.25000098e+00 (|T^5| = 1.07896312e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiO.dat") ==> Suspected discontinuity encountered at r=1.09000098e+00 (|T^5| = 2.50788705e+02) ==> Suspected discontinuity encountered at r=1.10000098e+00 (|T^5| = 2.09092549e+02) ==> Suspected discontinuity encountered at r=1.11000098e+00 (|T^5| = 1.74544962e+02) ==> Suspected discontinuity encountered at r=1.12000098e+00 (|T^5| = 1.46012905e+02) ==> Suspected discontinuity encountered at r=1.13000098e+00 (|T^5| = 1.22300429e+02) ==> Suspected discontinuity encountered at r=1.14000098e+00 (|T^5| = 1.02588688e+02) ==> Suspected discontinuity encountered at r=1.15000098e+00 (|T^5| = 8.62026099e+01) ==> Suspected discontinuity encountered at r=1.16000098e+00 (|T^5| = 7.25599395e+01) ==> Suspected discontinuity encountered at r=1.17000098e+00 (|T^5| = 6.11258405e+01) ==> Suspected discontinuity encountered at r=1.18000098e+00 (|T^5| = 5.15976752e+01) ==> Suspected discontinuity encountered at r=1.19000098e+00 (|T^5| = 4.36047841e+01) ==> Suspected discontinuity encountered at r=1.20000098e+00 (|T^5| = 3.69112611e+01) ==> Suspected discontinuity encountered at r=1.21000098e+00 (|T^5| = 3.12740320e+01) ==> Suspected discontinuity encountered at r=1.22000098e+00 (|T^5| = 2.65548347e+01) ==> Suspected discontinuity encountered at r=1.23000098e+00 (|T^5| = 2.25454401e+01) ==> Suspected discontinuity encountered at r=1.24000098e+00 (|T^5| = 1.92036502e+01) ==> Suspected discontinuity encountered at r=1.25000098e+00 (|T^5| = 1.63545647e+01) ==> Suspected discontinuity encountered at r=1.26000098e+00 (|T^5| = 1.39488907e+01) ==> Suspected discontinuity encountered at r=1.27000098e+00 (|T^5| = 1.19159578e+01) ==> Suspected discontinuity encountered at r=1.28000098e+00 (|T^5| = 1.01985341e+01) ==> Suspected discontinuity encountered at r=1.29000098e+00 (|T^5| = 8.71834780e+00) ==> Suspected discontinuity encountered at r=1.30000098e+00 (|T^5| = 7.48571344e+00) ==> Suspected discontinuity encountered at r=1.31000098e+00 (|T^5| = 6.42041628e+00) ==> Suspected discontinuity encountered at r=1.32000098e+00 (|T^5| = 5.51550761e+00) ==> Suspected discontinuity encountered at r=1.33000098e+00 (|T^5| = 4.74719222e+00) ==> Suspected discontinuity encountered at r=1.34000098e+00 (|T^5| = 4.08763243e+00) ==> Suspected discontinuity encountered at r=1.35000098e+00 (|T^5| = 3.52227102e+00) ==> Suspected discontinuity encountered at r=1.36000098e+00 (|T^5| = 3.04444433e+00) ==> Suspected discontinuity encountered at r=1.37000098e+00 (|T^5| = 2.62461985e+00) ==> Suspected discontinuity encountered at r=1.38000098e+00 (|T^5| = 2.27493632e+00) ==> Suspected discontinuity encountered at r=1.39000098e+00 (|T^5| = 1.96811346e+00) ==> Suspected discontinuity encountered at r=1.40000098e+00 (|T^5| = 1.70463903e+00) ==> Suspected discontinuity encountered at r=1.41000098e+00 (|T^5| = 1.48087387e+00) ==> Suspected discontinuity encountered at r=1.42000098e+00 (|T^5| = 1.28432884e+00) ==> Suspected discontinuity encountered at r=1.43000098e+00 (|T^5| = 1.11821056e+00) ----------------------------------------------------------------------------------------------------- DIMER Bi--Og ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.04999878e+00 -2.00413283e-01 34 68 none Cutoff separation: 1.08689500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.08094738e-04 ** NO ** 2nd-Deriv -6.95902582e-05 ** NO ** 3rd-Deriv 5.11689150e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.52500,10.86895] at 935 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BiOg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiOg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiOg.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiOg.dat") ==> Suspected discontinuity encountered at r=1.54499939e+00 (|T^5| = 1.02904144e+00) ----------------------------------------------------------------------------------------------------- DIMER Bi--Os ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.92000084e+00 -2.97459333e+00 34 68 none Cutoff separation: 1.04057000e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.67578935e-03 ** NO ** 2nd-Deriv -1.12700553e-03 ** NO ** 3rd-Deriv 8.65265910e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.46000,10.40570] at 895 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BiOs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiOs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiOs.dat") ==> Suspected discontinuity encountered at r=1.48000042e+00 (|T^5| = 1.67444280e+00) ==> Suspected discontinuity encountered at r=1.49000042e+00 (|T^5| = 1.47383192e+00) ==> Suspected discontinuity encountered at r=1.50000042e+00 (|T^5| = 1.29841737e+00) ==> Suspected discontinuity encountered at r=1.51000042e+00 (|T^5| = 1.14475794e+00) ==> Suspected discontinuity encountered at r=1.52000042e+00 (|T^5| = 1.01019092e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiOs.dat") ==> Suspected discontinuity encountered at r=1.48000042e+00 (|T^5| = 2.13993638e+01) ==> Suspected discontinuity encountered at r=1.49000042e+00 (|T^5| = 1.87757587e+01) ==> Suspected discontinuity encountered at r=1.50000042e+00 (|T^5| = 1.63638825e+01) ==> Suspected discontinuity encountered at r=1.51000042e+00 (|T^5| = 1.44201826e+01) ==> Suspected discontinuity encountered at r=1.52000042e+00 (|T^5| = 1.25456543e+01) ==> Suspected discontinuity encountered at r=1.53000042e+00 (|T^5| = 1.10818715e+01) ==> Suspected discontinuity encountered at r=1.54000042e+00 (|T^5| = 9.67983564e+00) ==> Suspected discontinuity encountered at r=1.55000042e+00 (|T^5| = 8.55137257e+00) ==> Suspected discontinuity encountered at r=1.56000042e+00 (|T^5| = 7.48968017e+00) ==> Suspected discontinuity encountered at r=1.57000042e+00 (|T^5| = 6.60452480e+00) ==> Suspected discontinuity encountered at r=1.58000042e+00 (|T^5| = 5.81663190e+00) ==> Suspected discontinuity encountered at r=1.59000042e+00 (|T^5| = 5.13644451e+00) ==> Suspected discontinuity encountered at r=1.60000042e+00 (|T^5| = 4.51919983e+00) ==> Suspected discontinuity encountered at r=1.61000042e+00 (|T^5| = 4.00890663e+00) ==> Suspected discontinuity encountered at r=1.62000042e+00 (|T^5| = 3.52042932e+00) ==> Suspected discontinuity encountered at r=1.63000042e+00 (|T^5| = 3.13250120e+00) ==> Suspected discontinuity encountered at r=1.64000042e+00 (|T^5| = 2.77016373e+00) ==> Suspected discontinuity encountered at r=1.65000042e+00 (|T^5| = 2.43503366e+00) ==> Suspected discontinuity encountered at r=1.66000042e+00 (|T^5| = 2.18964661e+00) ==> Suspected discontinuity encountered at r=1.67000042e+00 (|T^5| = 1.91242392e+00) ==> Suspected discontinuity encountered at r=1.68000042e+00 (|T^5| = 1.72047099e+00) ==> Suspected discontinuity encountered at r=1.69000042e+00 (|T^5| = 1.51162121e+00) ==> Suspected discontinuity encountered at r=1.70000042e+00 (|T^5| = 1.34449603e+00) ==> Suspected discontinuity encountered at r=1.71000042e+00 (|T^5| = 1.23578495e+00) ==> Suspected discontinuity encountered at r=1.72000042e+00 (|T^5| = 1.02756675e+00) ----------------------------------------------------------------------------------------------------- DIMER Bi--P ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.54999806e+00 -3.23146494e+00 32 64 none Cutoff separation: 9.08714500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.08468061e-03 ** NO ** 2nd-Deriv -1.60528829e-03 ** NO ** 3rd-Deriv 1.41168462e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.27500,9.08715] at 782 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BiP.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiP.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiP.dat") ==> Suspected discontinuity encountered at r=1.29499903e+00 (|T^5| = 4.48826753e+00) ==> Suspected discontinuity encountered at r=1.30499903e+00 (|T^5| = 3.87977191e+00) ==> Suspected discontinuity encountered at r=1.31499903e+00 (|T^5| = 3.35739666e+00) ==> Suspected discontinuity encountered at r=1.32499903e+00 (|T^5| = 2.90855981e+00) ==> Suspected discontinuity encountered at r=1.33499903e+00 (|T^5| = 2.52243475e+00) ==> Suspected discontinuity encountered at r=1.34499903e+00 (|T^5| = 2.18987649e+00) ==> Suspected discontinuity encountered at r=1.35499903e+00 (|T^5| = 1.90314313e+00) ==> Suspected discontinuity encountered at r=1.36499903e+00 (|T^5| = 1.65566750e+00) ==> Suspected discontinuity encountered at r=1.37499903e+00 (|T^5| = 1.44182392e+00) ==> Suspected discontinuity encountered at r=1.38499903e+00 (|T^5| = 1.25682345e+00) ==> Suspected discontinuity encountered at r=1.39499903e+00 (|T^5| = 1.09669903e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiP.dat") ==> Suspected discontinuity encountered at r=1.29499903e+00 (|T^5| = 6.56730966e+01) ==> Suspected discontinuity encountered at r=1.30499903e+00 (|T^5| = 5.62937289e+01) ==> Suspected discontinuity encountered at r=1.31499903e+00 (|T^5| = 4.83792728e+01) ==> Suspected discontinuity encountered at r=1.32499903e+00 (|T^5| = 4.15800126e+01) ==> Suspected discontinuity encountered at r=1.33499903e+00 (|T^5| = 3.57917307e+01) ==> Suspected discontinuity encountered at r=1.34499903e+00 (|T^5| = 3.08570576e+01) ==> Suspected discontinuity encountered at r=1.35499903e+00 (|T^5| = 2.65975205e+01) ==> Suspected discontinuity encountered at r=1.36499903e+00 (|T^5| = 2.29782027e+01) ==> Suspected discontinuity encountered at r=1.37499903e+00 (|T^5| = 1.98930640e+01) ==> Suspected discontinuity encountered at r=1.38499903e+00 (|T^5| = 1.71643001e+01) ==> Suspected discontinuity encountered at r=1.39499903e+00 (|T^5| = 1.49173151e+01) ==> Suspected discontinuity encountered at r=1.40499903e+00 (|T^5| = 1.29073141e+01) ==> Suspected discontinuity encountered at r=1.41499903e+00 (|T^5| = 1.12224096e+01) ==> Suspected discontinuity encountered at r=1.42499903e+00 (|T^5| = 9.73779622e+00) ==> Suspected discontinuity encountered at r=1.43499903e+00 (|T^5| = 8.48831191e+00) ==> Suspected discontinuity encountered at r=1.44499903e+00 (|T^5| = 7.36282100e+00) ==> Suspected discontinuity encountered at r=1.45499903e+00 (|T^5| = 6.44537895e+00) ==> Suspected discontinuity encountered at r=1.46499903e+00 (|T^5| = 5.60738261e+00) ==> Suspected discontinuity encountered at r=1.47499903e+00 (|T^5| = 4.89461134e+00) ==> Suspected discontinuity encountered at r=1.48499903e+00 (|T^5| = 4.28216259e+00) ==> Suspected discontinuity encountered at r=1.49499903e+00 (|T^5| = 3.74637127e+00) ==> Suspected discontinuity encountered at r=1.50499903e+00 (|T^5| = 3.27441083e+00) ==> Suspected discontinuity encountered at r=1.51499903e+00 (|T^5| = 2.87713487e+00) ==> Suspected discontinuity encountered at r=1.52499903e+00 (|T^5| = 2.51464590e+00) ==> Suspected discontinuity encountered at r=1.53499903e+00 (|T^5| = 2.21088888e+00) ==> Suspected discontinuity encountered at r=1.54499903e+00 (|T^5| = 1.94627300e+00) ==> Suspected discontinuity encountered at r=1.55499903e+00 (|T^5| = 1.70262126e+00) ==> Suspected discontinuity encountered at r=1.56499903e+00 (|T^5| = 1.50686755e+00) ==> Suspected discontinuity encountered at r=1.57499903e+00 (|T^5| = 1.32010722e+00) ==> Suspected discontinuity encountered at r=1.58499903e+00 (|T^5| = 1.16922791e+00) ==> Suspected discontinuity encountered at r=1.59499903e+00 (|T^5| = 1.02648792e+00) ==> Suspected discontinuity encountered at r=9.05499903e+00 (|T^5| = 4.35317227e+01) ----------------------------------------------------------------------------------------------------- DIMER Bi--Pa ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.47999715e+00 -1.55810452e+00 33 66 none Cutoff separation: 1.24013000e+01 -1.43441986e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.43441986e-12 yes 1st-Deriv 7.36533965e-04 ** NO ** 2nd-Deriv -4.15567632e-04 ** NO ** 3rd-Deriv 2.67897547e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.74000,12.40130] at 1067 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BiPa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiPa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiPa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiPa.dat") ==> Suspected discontinuity encountered at r=1.75999857e+00 (|T^5| = 2.90416812e+00) ==> Suspected discontinuity encountered at r=1.76999857e+00 (|T^5| = 2.59958336e+00) ==> Suspected discontinuity encountered at r=1.77999857e+00 (|T^5| = 2.31854109e+00) ==> Suspected discontinuity encountered at r=1.78999857e+00 (|T^5| = 2.07881090e+00) ==> Suspected discontinuity encountered at r=1.79999857e+00 (|T^5| = 1.87244934e+00) ==> Suspected discontinuity encountered at r=1.80999857e+00 (|T^5| = 1.62966047e+00) ==> Suspected discontinuity encountered at r=1.81999857e+00 (|T^5| = 1.52749896e+00) ==> Suspected discontinuity encountered at r=1.82999857e+00 (|T^5| = 1.31473692e+00) ==> Suspected discontinuity encountered at r=1.83999857e+00 (|T^5| = 1.20669530e+00) ==> Suspected discontinuity encountered at r=1.84999857e+00 (|T^5| = 1.06950997e+00) ==> Suspected discontinuity encountered at r=1.23699986e+01 (|T^5| = 6.57800319e+00) ----------------------------------------------------------------------------------------------------- DIMER Bi--Pb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.93999749e+00 -1.33532636e+00 34 68 none Cutoff separation: 1.04769500e+01 -6.23259842e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -6.23259842e-12 yes 1st-Deriv 7.47168312e-04 ** NO ** 2nd-Deriv -4.98999053e-04 ** NO ** 3rd-Deriv 3.80766823e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.47000,10.47695] at 901 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BiPb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiPb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiPb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiPb.dat") ==> Suspected discontinuity encountered at r=1.48999875e+00 (|T^5| = 9.12375730e+00) ==> Suspected discontinuity encountered at r=1.49999875e+00 (|T^5| = 7.99570132e+00) ==> Suspected discontinuity encountered at r=1.50999875e+00 (|T^5| = 7.00541014e+00) ==> Suspected discontinuity encountered at r=1.51999875e+00 (|T^5| = 6.13208558e+00) ==> Suspected discontinuity encountered at r=1.52999875e+00 (|T^5| = 5.38066813e+00) ==> Suspected discontinuity encountered at r=1.53999875e+00 (|T^5| = 4.73812656e+00) ==> Suspected discontinuity encountered at r=1.54999875e+00 (|T^5| = 4.14417343e+00) ==> Suspected discontinuity encountered at r=1.55999875e+00 (|T^5| = 3.66459872e+00) ==> Suspected discontinuity encountered at r=1.56999875e+00 (|T^5| = 3.21310339e+00) ==> Suspected discontinuity encountered at r=1.57999875e+00 (|T^5| = 2.83240445e+00) ==> Suspected discontinuity encountered at r=1.58999875e+00 (|T^5| = 2.50910288e+00) ==> Suspected discontinuity encountered at r=1.59999875e+00 (|T^5| = 2.19464609e+00) ==> Suspected discontinuity encountered at r=1.60999875e+00 (|T^5| = 1.95731047e+00) ==> Suspected discontinuity encountered at r=1.61999875e+00 (|T^5| = 1.71205064e+00) ==> Suspected discontinuity encountered at r=1.62999875e+00 (|T^5| = 1.53237723e+00) ==> Suspected discontinuity encountered at r=1.63999875e+00 (|T^5| = 1.34154146e+00) ==> Suspected discontinuity encountered at r=1.64999875e+00 (|T^5| = 1.19740849e+00) ==> Suspected discontinuity encountered at r=1.65999875e+00 (|T^5| = 1.05374505e+00) ----------------------------------------------------------------------------------------------------- DIMER Bi--Pd ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.87000076e+00 -1.68697189e+00 34 68 none Cutoff separation: 1.02274950e+01 -7.86257019e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -7.86257019e-12 yes 1st-Deriv 9.66959642e-04 ** NO ** 2nd-Deriv -6.61538643e-04 ** NO ** 3rd-Deriv 5.17106733e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.43500,10.22749] at 880 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BiPd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiPd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiPd.dat") ==> Suspected discontinuity encountered at r=1.45500038e+00 (|T^5| = 1.06583654e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiPd.dat") ==> Suspected discontinuity encountered at r=1.45500038e+00 (|T^5| = 1.38686053e+01) ==> Suspected discontinuity encountered at r=1.46500038e+00 (|T^5| = 1.21285805e+01) ==> Suspected discontinuity encountered at r=1.47500038e+00 (|T^5| = 1.05634066e+01) ==> Suspected discontinuity encountered at r=1.48500038e+00 (|T^5| = 9.22588163e+00) ==> Suspected discontinuity encountered at r=1.49500038e+00 (|T^5| = 8.10409841e+00) ==> Suspected discontinuity encountered at r=1.50500038e+00 (|T^5| = 7.06016495e+00) ==> Suspected discontinuity encountered at r=1.51500038e+00 (|T^5| = 6.19963803e+00) ==> Suspected discontinuity encountered at r=1.52500038e+00 (|T^5| = 5.44304416e+00) ==> Suspected discontinuity encountered at r=1.53500038e+00 (|T^5| = 4.76983962e+00) ==> Suspected discontinuity encountered at r=1.54500038e+00 (|T^5| = 4.19252827e+00) ==> Suspected discontinuity encountered at r=1.55500038e+00 (|T^5| = 3.68726230e+00) ==> Suspected discontinuity encountered at r=1.56500038e+00 (|T^5| = 3.24111108e+00) ==> Suspected discontinuity encountered at r=1.57500038e+00 (|T^5| = 2.86241054e+00) ==> Suspected discontinuity encountered at r=1.58500038e+00 (|T^5| = 2.51429086e+00) ==> Suspected discontinuity encountered at r=1.59500038e+00 (|T^5| = 2.21742879e+00) ==> Suspected discontinuity encountered at r=1.60500038e+00 (|T^5| = 1.96912163e+00) ==> Suspected discontinuity encountered at r=1.61500038e+00 (|T^5| = 1.72536406e+00) ==> Suspected discontinuity encountered at r=1.62500038e+00 (|T^5| = 1.53439877e+00) ==> Suspected discontinuity encountered at r=1.63500038e+00 (|T^5| = 1.35303458e+00) ==> Suspected discontinuity encountered at r=1.64500038e+00 (|T^5| = 1.20347887e+00) ==> Suspected discontinuity encountered at r=1.65500038e+00 (|T^5| = 1.05837619e+00) ==> Suspected discontinuity encountered at r=1.01950004e+01 (|T^5| = 1.88191438e+01) ----------------------------------------------------------------------------------------------------- DIMER Bi--Pm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.47000163e+00 -2.59391753e+00 33 66 none Cutoff separation: 1.23656500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.22972717e-03 ** NO ** 2nd-Deriv -6.95860266e-04 ** NO ** 3rd-Deriv 4.49714761e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.73500,12.36565] at 1064 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BiPm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiPm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiPm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiPm.dat") ==> Suspected discontinuity encountered at r=1.75500081e+00 (|T^5| = 4.91447028e+00) ==> Suspected discontinuity encountered at r=1.76500081e+00 (|T^5| = 4.46376971e+00) ==> Suspected discontinuity encountered at r=1.77500081e+00 (|T^5| = 3.90792825e+00) ==> Suspected discontinuity encountered at r=1.78500081e+00 (|T^5| = 3.57569583e+00) ==> Suspected discontinuity encountered at r=1.79500081e+00 (|T^5| = 3.12127909e+00) ==> Suspected discontinuity encountered at r=1.80500081e+00 (|T^5| = 2.85442581e+00) ==> Suspected discontinuity encountered at r=1.81500081e+00 (|T^5| = 2.50765459e+00) ==> Suspected discontinuity encountered at r=1.82500081e+00 (|T^5| = 2.30268305e+00) ==> Suspected discontinuity encountered at r=1.83500081e+00 (|T^5| = 1.99586586e+00) ==> Suspected discontinuity encountered at r=1.84500081e+00 (|T^5| = 1.85921906e+00) ==> Suspected discontinuity encountered at r=1.85500081e+00 (|T^5| = 1.61758409e+00) ==> Suspected discontinuity encountered at r=1.86500081e+00 (|T^5| = 1.48640142e+00) ==> Suspected discontinuity encountered at r=1.87500081e+00 (|T^5| = 1.31340905e+00) ==> Suspected discontinuity encountered at r=1.88500081e+00 (|T^5| = 1.19461256e+00) ==> Suspected discontinuity encountered at r=1.89500081e+00 (|T^5| = 1.06823475e+00) ==> Suspected discontinuity encountered at r=1.23350008e+01 (|T^5| = 5.48114086e+00) ----------------------------------------------------------------------------------------------------- DIMER Bi--Po ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.88000190e+00 -1.98571515e+00 34 68 none Cutoff separation: 1.02631350e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.13424376e-03 ** NO ** 2nd-Deriv -7.73387394e-04 ** NO ** 3rd-Deriv 6.02046120e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.44000,10.26314] at 883 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BiPo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiPo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiPo.dat") ==> Suspected discontinuity encountered at r=1.46000095e+00 (|T^5| = 1.22574359e+00) ==> Suspected discontinuity encountered at r=1.47000095e+00 (|T^5| = 1.07704939e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiPo.dat") ==> Suspected discontinuity encountered at r=1.46000095e+00 (|T^5| = 1.59091259e+01) ==> Suspected discontinuity encountered at r=1.47000095e+00 (|T^5| = 1.38993631e+01) ==> Suspected discontinuity encountered at r=1.48000095e+00 (|T^5| = 1.21094662e+01) ==> Suspected discontinuity encountered at r=1.49000095e+00 (|T^5| = 1.06195469e+01) ==> Suspected discontinuity encountered at r=1.50000095e+00 (|T^5| = 9.26216048e+00) ==> Suspected discontinuity encountered at r=1.51000095e+00 (|T^5| = 8.14154993e+00) ==> Suspected discontinuity encountered at r=1.52000095e+00 (|T^5| = 7.11292368e+00) ==> Suspected discontinuity encountered at r=1.53000095e+00 (|T^5| = 6.26448893e+00) ==> Suspected discontinuity encountered at r=1.54000095e+00 (|T^5| = 5.47529383e+00) ==> Suspected discontinuity encountered at r=1.55000095e+00 (|T^5| = 4.82895437e+00) ==> Suspected discontinuity encountered at r=1.56000095e+00 (|T^5| = 4.25500838e+00) ==> Suspected discontinuity encountered at r=1.57000095e+00 (|T^5| = 3.71983000e+00) ==> Suspected discontinuity encountered at r=1.58000095e+00 (|T^5| = 3.29596767e+00) ==> Suspected discontinuity encountered at r=1.59000095e+00 (|T^5| = 2.90684722e+00) ==> Suspected discontinuity encountered at r=1.60000095e+00 (|T^5| = 2.55789140e+00) ==> Suspected discontinuity encountered at r=1.61000095e+00 (|T^5| = 2.26154165e+00) ==> Suspected discontinuity encountered at r=1.62000095e+00 (|T^5| = 1.99598671e+00) ==> Suspected discontinuity encountered at r=1.63000095e+00 (|T^5| = 1.77367149e+00) ==> Suspected discontinuity encountered at r=1.64000095e+00 (|T^5| = 1.55755501e+00) ==> Suspected discontinuity encountered at r=1.65000095e+00 (|T^5| = 1.39193402e+00) ==> Suspected discontinuity encountered at r=1.66000095e+00 (|T^5| = 1.22713009e+00) ==> Suspected discontinuity encountered at r=1.67000095e+00 (|T^5| = 1.08708875e+00) ==> Suspected discontinuity encountered at r=1.02300009e+01 (|T^5| = 1.18415272e+01) ----------------------------------------------------------------------------------------------------- DIMER Bi--Pr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.51000056e+00 -1.64238636e+00 33 66 none Cutoff separation: 1.25082000e+01 -2.17698450e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.17698450e-12 yes 1st-Deriv 7.69747143e-04 ** NO ** 2nd-Deriv -4.30595429e-04 ** NO ** 3rd-Deriv 2.75212928e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.75500,12.50820] at 1076 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BiPr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiPr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiPr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiPr.dat") ==> Suspected discontinuity encountered at r=1.77500028e+00 (|T^5| = 2.88681559e+00) ==> Suspected discontinuity encountered at r=1.78500028e+00 (|T^5| = 2.53617587e+00) ==> Suspected discontinuity encountered at r=1.79500028e+00 (|T^5| = 2.33185729e+00) ==> Suspected discontinuity encountered at r=1.80500028e+00 (|T^5| = 2.03157941e+00) ==> Suspected discontinuity encountered at r=1.81500028e+00 (|T^5| = 1.84467072e+00) ==> Suspected discontinuity encountered at r=1.82500028e+00 (|T^5| = 1.65405690e+00) ==> Suspected discontinuity encountered at r=1.83500028e+00 (|T^5| = 1.46921101e+00) ==> Suspected discontinuity encountered at r=1.84500028e+00 (|T^5| = 1.33673066e+00) ==> Suspected discontinuity encountered at r=1.85500028e+00 (|T^5| = 1.18297389e+00) ==> Suspected discontinuity encountered at r=1.86500028e+00 (|T^5| = 1.07643929e+00) ==> Suspected discontinuity encountered at r=1.24750003e+01 (|T^5| = 8.43547445e+00) ----------------------------------------------------------------------------------------------------- DIMER Bi--Pt ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.83999735e+00 -2.55308699e+00 34 68 none Cutoff separation: 1.01205900e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.47885456e-03 ** NO ** 2nd-Deriv -1.02242562e-03 ** NO ** 3rd-Deriv 8.07168576e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.42000,10.12059] at 871 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BiPt.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiPt.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiPt.dat") ==> Suspected discontinuity encountered at r=1.43999868e+00 (|T^5| = 1.73033004e+00) ==> Suspected discontinuity encountered at r=1.44999868e+00 (|T^5| = 1.51772474e+00) ==> Suspected discontinuity encountered at r=1.45999868e+00 (|T^5| = 1.33239700e+00) ==> Suspected discontinuity encountered at r=1.46999868e+00 (|T^5| = 1.17074827e+00) ==> Suspected discontinuity encountered at r=1.47999868e+00 (|T^5| = 1.02958802e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiPt.dat") ==> Suspected discontinuity encountered at r=1.43999868e+00 (|T^5| = 2.27736765e+01) ==> Suspected discontinuity encountered at r=1.44999868e+00 (|T^5| = 1.98258354e+01) ==> Suspected discontinuity encountered at r=1.45999868e+00 (|T^5| = 1.73167221e+01) ==> Suspected discontinuity encountered at r=1.46999868e+00 (|T^5| = 1.50691034e+01) ==> Suspected discontinuity encountered at r=1.47999868e+00 (|T^5| = 1.31852538e+01) ==> Suspected discontinuity encountered at r=1.48999868e+00 (|T^5| = 1.15349813e+01) ==> Suspected discontinuity encountered at r=1.49999868e+00 (|T^5| = 1.00786648e+01) ==> Suspected discontinuity encountered at r=1.50999868e+00 (|T^5| = 8.83889489e+00) ==> Suspected discontinuity encountered at r=1.51999868e+00 (|T^5| = 7.73994063e+00) ==> Suspected discontinuity encountered at r=1.52999868e+00 (|T^5| = 6.79915615e+00) ==> Suspected discontinuity encountered at r=1.53999868e+00 (|T^5| = 5.97074936e+00) ==> Suspected discontinuity encountered at r=1.54999868e+00 (|T^5| = 5.22656455e+00) ==> Suspected discontinuity encountered at r=1.55999868e+00 (|T^5| = 4.63990189e+00) ==> Suspected discontinuity encountered at r=1.56999868e+00 (|T^5| = 4.03536464e+00) ==> Suspected discontinuity encountered at r=1.57999868e+00 (|T^5| = 3.59488365e+00) ==> Suspected discontinuity encountered at r=1.58999868e+00 (|T^5| = 3.14311424e+00) ==> Suspected discontinuity encountered at r=1.59999868e+00 (|T^5| = 2.79270819e+00) ==> Suspected discontinuity encountered at r=1.60999868e+00 (|T^5| = 2.45263532e+00) ==> Suspected discontinuity encountered at r=1.61999868e+00 (|T^5| = 2.17186223e+00) ==> Suspected discontinuity encountered at r=1.62999868e+00 (|T^5| = 1.92628205e+00) ==> Suspected discontinuity encountered at r=1.63999868e+00 (|T^5| = 1.69639765e+00) ==> Suspected discontinuity encountered at r=1.64999868e+00 (|T^5| = 1.50969977e+00) ==> Suspected discontinuity encountered at r=1.65999868e+00 (|T^5| = 1.33246423e+00) ==> Suspected discontinuity encountered at r=1.66999868e+00 (|T^5| = 1.18449001e+00) ==> Suspected discontinuity encountered at r=1.67999868e+00 (|T^5| = 1.05561509e+00) ==> Suspected discontinuity encountered at r=1.00899987e+01 (|T^5| = 7.48142665e+00) ----------------------------------------------------------------------------------------------------- DIMER Bi--Pu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.34999921e+00 -9.86699314e-01 33 66 none Cutoff separation: 1.19380000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 4.84535084e-04 ** NO ** 2nd-Deriv -2.84003107e-04 ** NO ** 3rd-Deriv 1.90121790e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.67500,11.93800] at 1027 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BiPu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiPu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiPu.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiPu.dat") ==> Suspected discontinuity encountered at r=1.69499960e+00 (|T^5| = 2.47338639e+00) ==> Suspected discontinuity encountered at r=1.70499960e+00 (|T^5| = 2.23064018e+00) ==> Suspected discontinuity encountered at r=1.71499960e+00 (|T^5| = 1.92246849e+00) ==> Suspected discontinuity encountered at r=1.72499960e+00 (|T^5| = 1.74946193e+00) ==> Suspected discontinuity encountered at r=1.73499960e+00 (|T^5| = 1.55361587e+00) ==> Suspected discontinuity encountered at r=1.74499960e+00 (|T^5| = 1.37459057e+00) ==> Suspected discontinuity encountered at r=1.75499960e+00 (|T^5| = 1.25648247e+00) ==> Suspected discontinuity encountered at r=1.76499960e+00 (|T^5| = 1.08307231e+00) ==> Suspected discontinuity encountered at r=1.19049996e+01 (|T^5| = 6.33631911e+00) ----------------------------------------------------------------------------------------------------- DIMER Bi--Ra ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.68999857e+00 -1.88404785e+00 34 68 none Cutoff separation: 1.31496500e+01 -2.28536374e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.28536374e-12 yes 1st-Deriv 8.39930056e-04 ** NO ** 2nd-Deriv -4.46935731e-04 ** NO ** 3rd-Deriv 2.71722197e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.84500,13.14965] at 1131 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BiRa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiRa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiRa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiRa.dat") ==> Suspected discontinuity encountered at r=1.86499929e+00 (|T^5| = 2.24286829e+00) ==> Suspected discontinuity encountered at r=1.87499929e+00 (|T^5| = 1.99642209e+00) ==> Suspected discontinuity encountered at r=1.88499929e+00 (|T^5| = 1.81891114e+00) ==> Suspected discontinuity encountered at r=1.89499929e+00 (|T^5| = 1.63164538e+00) ==> Suspected discontinuity encountered at r=1.90499929e+00 (|T^5| = 1.45410979e+00) ==> Suspected discontinuity encountered at r=1.91499929e+00 (|T^5| = 1.32116342e+00) ==> Suspected discontinuity encountered at r=1.92499929e+00 (|T^5| = 1.18779999e+00) ==> Suspected discontinuity encountered at r=1.93499929e+00 (|T^5| = 1.07962409e+00) ----------------------------------------------------------------------------------------------------- DIMER Bi--Rb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.67999743e+00 -9.85915561e-01 34 69 none Cutoff separation: 1.31140000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 4.40729270e-04 ** NO ** 2nd-Deriv -2.35159668e-04 ** NO ** 3rd-Deriv 1.43335265e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.84000,13.11400] at 1128 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BiRb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiRb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiRb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiRb.dat") ==> Suspected discontinuity encountered at r=1.85999872e+00 (|T^5| = 1.18753890e+00) ==> Suspected discontinuity encountered at r=1.86999872e+00 (|T^5| = 1.07324315e+00) ==> Suspected discontinuity encountered at r=1.30799987e+01 (|T^5| = 1.11270528e+00) ----------------------------------------------------------------------------------------------------- DIMER Bi--Re ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.98999757e+00 -3.03544427e+00 34 68 none Cutoff separation: 1.06551500e+01 -7.58001040e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -7.58001040e-12 yes 1st-Deriv 1.67002762e-03 ** NO ** 2nd-Deriv -1.09668079e-03 ** NO ** 3rd-Deriv 8.22839091e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.49500,10.65515] at 917 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BiRe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiRe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiRe.dat") ==> Suspected discontinuity encountered at r=1.51499878e+00 (|T^5| = 1.45821681e+00) ==> Suspected discontinuity encountered at r=1.52499878e+00 (|T^5| = 1.28735246e+00) ==> Suspected discontinuity encountered at r=1.53499878e+00 (|T^5| = 1.13733950e+00) ==> Suspected discontinuity encountered at r=1.54499878e+00 (|T^5| = 1.00566831e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiRe.dat") ==> Suspected discontinuity encountered at r=1.51499878e+00 (|T^5| = 1.82441469e+01) ==> Suspected discontinuity encountered at r=1.52499878e+00 (|T^5| = 1.60108408e+01) ==> Suspected discontinuity encountered at r=1.53499878e+00 (|T^5| = 1.40170977e+01) ==> Suspected discontinuity encountered at r=1.54499878e+00 (|T^5| = 1.23609086e+01) ==> Suspected discontinuity encountered at r=1.55499878e+00 (|T^5| = 1.08217093e+01) ==> Suspected discontinuity encountered at r=1.56499878e+00 (|T^5| = 9.57218564e+00) ==> Suspected discontinuity encountered at r=1.57499878e+00 (|T^5| = 8.37274231e+00) ==> Suspected discontinuity encountered at r=1.58499878e+00 (|T^5| = 7.44747782e+00) ==> Suspected discontinuity encountered at r=1.59499878e+00 (|T^5| = 6.49673371e+00) ==> Suspected discontinuity encountered at r=1.60499878e+00 (|T^5| = 5.79282455e+00) ==> Suspected discontinuity encountered at r=1.61499878e+00 (|T^5| = 5.08531180e+00) ==> Suspected discontinuity encountered at r=1.62499878e+00 (|T^5| = 4.51665326e+00) ==> Suspected discontinuity encountered at r=1.63499878e+00 (|T^5| = 3.97060625e+00) ==> Suspected discontinuity encountered at r=1.64499878e+00 (|T^5| = 3.55269749e+00) ==> Suspected discontinuity encountered at r=1.65499878e+00 (|T^5| = 3.10646185e+00) ==> Suspected discontinuity encountered at r=1.66499878e+00 (|T^5| = 2.78462438e+00) ==> Suspected discontinuity encountered at r=1.67499878e+00 (|T^5| = 2.46036987e+00) ==> Suspected discontinuity encountered at r=1.68499878e+00 (|T^5| = 2.18763202e+00) ==> Suspected discontinuity encountered at r=1.69499878e+00 (|T^5| = 1.92427376e+00) ==> Suspected discontinuity encountered at r=1.70499878e+00 (|T^5| = 1.76761098e+00) ==> Suspected discontinuity encountered at r=1.71499878e+00 (|T^5| = 1.50439273e+00) ==> Suspected discontinuity encountered at r=1.72499878e+00 (|T^5| = 1.37609940e+00) ==> Suspected discontinuity encountered at r=1.73499878e+00 (|T^5| = 1.21744066e+00) ==> Suspected discontinuity encountered at r=1.74499878e+00 (|T^5| = 1.08852256e+00) ==> Suspected discontinuity encountered at r=1.06249988e+01 (|T^5| = 2.00676659e+00) ----------------------------------------------------------------------------------------------------- DIMER Bi--Rf ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.04999878e+00 -2.50576500e+00 34 68 none Cutoff separation: 1.08689500e+01 -1.05286296e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.05286296e-11 yes 1st-Deriv 1.35150779e-03 ** NO ** 2nd-Deriv -8.70055806e-04 ** NO ** 3rd-Deriv 6.39961366e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.52500,10.86895] at 935 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BiRf.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiRf.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiRf.dat") ==> Suspected discontinuity encountered at r=1.54499939e+00 (|T^5| = 1.05382636e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiRf.dat") ==> Suspected discontinuity encountered at r=1.54499939e+00 (|T^5| = 1.28580156e+01) ==> Suspected discontinuity encountered at r=1.55499939e+00 (|T^5| = 1.14126532e+01) ==> Suspected discontinuity encountered at r=1.56499939e+00 (|T^5| = 9.97317506e+00) ==> Suspected discontinuity encountered at r=1.57499939e+00 (|T^5| = 8.80080731e+00) ==> Suspected discontinuity encountered at r=1.58499939e+00 (|T^5| = 7.80275844e+00) ==> Suspected discontinuity encountered at r=1.59499939e+00 (|T^5| = 6.80526931e+00) ==> Suspected discontinuity encountered at r=1.60499939e+00 (|T^5| = 6.06420701e+00) ==> Suspected discontinuity encountered at r=1.61499939e+00 (|T^5| = 5.34261987e+00) ==> Suspected discontinuity encountered at r=1.62499939e+00 (|T^5| = 4.71082895e+00) ==> Suspected discontinuity encountered at r=1.63499939e+00 (|T^5| = 4.18914440e+00) ==> Suspected discontinuity encountered at r=1.64499939e+00 (|T^5| = 3.69479216e+00) ==> Suspected discontinuity encountered at r=1.65499939e+00 (|T^5| = 3.27011103e+00) ==> Suspected discontinuity encountered at r=1.66499939e+00 (|T^5| = 2.92254415e+00) ==> Suspected discontinuity encountered at r=1.67499939e+00 (|T^5| = 2.56380796e+00) ==> Suspected discontinuity encountered at r=1.68499939e+00 (|T^5| = 2.30261181e+00) ==> Suspected discontinuity encountered at r=1.69499939e+00 (|T^5| = 2.01611176e+00) ==> Suspected discontinuity encountered at r=1.70499939e+00 (|T^5| = 1.84210321e+00) ==> Suspected discontinuity encountered at r=1.71499939e+00 (|T^5| = 1.59453038e+00) ==> Suspected discontinuity encountered at r=1.72499939e+00 (|T^5| = 1.42332086e+00) ==> Suspected discontinuity encountered at r=1.73499939e+00 (|T^5| = 1.28711387e+00) ==> Suspected discontinuity encountered at r=1.74499939e+00 (|T^5| = 1.13938587e+00) ==> Suspected discontinuity encountered at r=1.75499939e+00 (|T^5| = 1.01628577e+00) ----------------------------------------------------------------------------------------------------- DIMER Bi--Rg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.68999714e+00 -2.07551533e+00 32 64 none Cutoff separation: 9.58605000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.26926521e-03 ** NO ** 2nd-Deriv -9.26465539e-04 ** NO ** 3rd-Deriv 7.72629407e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.34500,9.58605] at 825 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BiRg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiRg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiRg.dat") ==> Suspected discontinuity encountered at r=1.36499857e+00 (|T^5| = 2.02013386e+00) ==> Suspected discontinuity encountered at r=1.37499857e+00 (|T^5| = 1.75928502e+00) ==> Suspected discontinuity encountered at r=1.38499857e+00 (|T^5| = 1.53357299e+00) ==> Suspected discontinuity encountered at r=1.39499857e+00 (|T^5| = 1.33819428e+00) ==> Suspected discontinuity encountered at r=1.40499857e+00 (|T^5| = 1.16879952e+00) ==> Suspected discontinuity encountered at r=1.41499857e+00 (|T^5| = 1.02182776e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiRg.dat") ==> Suspected discontinuity encountered at r=1.36499857e+00 (|T^5| = 2.80485496e+01) ==> Suspected discontinuity encountered at r=1.37499857e+00 (|T^5| = 2.42289614e+01) ==> Suspected discontinuity encountered at r=1.38499857e+00 (|T^5| = 2.09815313e+01) ==> Suspected discontinuity encountered at r=1.39499857e+00 (|T^5| = 1.81771403e+01) ==> Suspected discontinuity encountered at r=1.40499857e+00 (|T^5| = 1.57575157e+01) ==> Suspected discontinuity encountered at r=1.41499857e+00 (|T^5| = 1.36930698e+01) ==> Suspected discontinuity encountered at r=1.42499857e+00 (|T^5| = 1.18709024e+01) ==> Suspected discontinuity encountered at r=1.43499857e+00 (|T^5| = 1.03663212e+01) ==> Suspected discontinuity encountered at r=1.44499857e+00 (|T^5| = 8.98335804e+00) ==> Suspected discontinuity encountered at r=1.45499857e+00 (|T^5| = 7.86314532e+00) ==> Suspected discontinuity encountered at r=1.46499857e+00 (|T^5| = 6.83478968e+00) ==> Suspected discontinuity encountered at r=1.47499857e+00 (|T^5| = 5.98401190e+00) ==> Suspected discontinuity encountered at r=1.48499857e+00 (|T^5| = 5.22068268e+00) ==> Suspected discontinuity encountered at r=1.49499857e+00 (|T^5| = 4.56622356e+00) ==> Suspected discontinuity encountered at r=1.50499857e+00 (|T^5| = 4.00281660e+00) ==> Suspected discontinuity encountered at r=1.51499857e+00 (|T^5| = 3.50782366e+00) ==> Suspected discontinuity encountered at r=1.52499857e+00 (|T^5| = 3.06518237e+00) ==> Suspected discontinuity encountered at r=1.53499857e+00 (|T^5| = 2.70580549e+00) ==> Suspected discontinuity encountered at r=1.54499857e+00 (|T^5| = 2.36932927e+00) ==> Suspected discontinuity encountered at r=1.55499857e+00 (|T^5| = 2.07912507e+00) ==> Suspected discontinuity encountered at r=1.56499857e+00 (|T^5| = 1.83755037e+00) ==> Suspected discontinuity encountered at r=1.57499857e+00 (|T^5| = 1.61546528e+00) ==> Suspected discontinuity encountered at r=1.58499857e+00 (|T^5| = 1.42258716e+00) ==> Suspected discontinuity encountered at r=1.59499857e+00 (|T^5| = 1.25225062e+00) ==> Suspected discontinuity encountered at r=1.60499857e+00 (|T^5| = 1.11344730e+00) ==> Suspected discontinuity encountered at r=9.55499857e+00 (|T^5| = 1.21788992e+01) ----------------------------------------------------------------------------------------------------- DIMER Bi--Rh ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.89999856e+00 -2.23473194e+00 34 68 none Cutoff separation: 1.03344000e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.26767600e-03 ** NO ** 2nd-Deriv -8.58322936e-04 ** NO ** 3rd-Deriv 6.63503380e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.45000,10.33440] at 889 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BiRh.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiRh.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiRh.dat") ==> Suspected discontinuity encountered at r=1.46999928e+00 (|T^5| = 1.31708627e+00) ==> Suspected discontinuity encountered at r=1.47999928e+00 (|T^5| = 1.15836065e+00) ==> Suspected discontinuity encountered at r=1.48999928e+00 (|T^5| = 1.01955690e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiRh.dat") ==> Suspected discontinuity encountered at r=1.46999928e+00 (|T^5| = 1.69643235e+01) ==> Suspected discontinuity encountered at r=1.47999928e+00 (|T^5| = 1.48450372e+01) ==> Suspected discontinuity encountered at r=1.48999928e+00 (|T^5| = 1.29632462e+01) ==> Suspected discontinuity encountered at r=1.49999928e+00 (|T^5| = 1.13462573e+01) ==> Suspected discontinuity encountered at r=1.50999928e+00 (|T^5| = 9.92825266e+00) ==> Suspected discontinuity encountered at r=1.51999928e+00 (|T^5| = 8.74040886e+00) ==> Suspected discontinuity encountered at r=1.52999928e+00 (|T^5| = 7.61007692e+00) ==> Suspected discontinuity encountered at r=1.53999928e+00 (|T^5| = 6.73986330e+00) ==> Suspected discontinuity encountered at r=1.54999928e+00 (|T^5| = 5.88404325e+00) ==> Suspected discontinuity encountered at r=1.55999928e+00 (|T^5| = 5.19694704e+00) ==> Suspected discontinuity encountered at r=1.56999928e+00 (|T^5| = 4.56866720e+00) ==> Suspected discontinuity encountered at r=1.57999928e+00 (|T^5| = 4.02105664e+00) ==> Suspected discontinuity encountered at r=1.58999928e+00 (|T^5| = 3.54841388e+00) ==> Suspected discontinuity encountered at r=1.59999928e+00 (|T^5| = 3.13894397e+00) ==> Suspected discontinuity encountered at r=1.60999928e+00 (|T^5| = 2.75703997e+00) ==> Suspected discontinuity encountered at r=1.61999928e+00 (|T^5| = 2.44993956e+00) ==> Suspected discontinuity encountered at r=1.62999928e+00 (|T^5| = 2.15811975e+00) ==> Suspected discontinuity encountered at r=1.63999928e+00 (|T^5| = 1.91711230e+00) ==> Suspected discontinuity encountered at r=1.64999928e+00 (|T^5| = 1.69211751e+00) ==> Suspected discontinuity encountered at r=1.65999928e+00 (|T^5| = 1.50116840e+00) ==> Suspected discontinuity encountered at r=1.66999928e+00 (|T^5| = 1.33996402e+00) ==> Suspected discontinuity encountered at r=1.67999928e+00 (|T^5| = 1.17153972e+00) ==> Suspected discontinuity encountered at r=1.68999928e+00 (|T^5| = 1.05903732e+00) ----------------------------------------------------------------------------------------------------- DIMER Bi--Rn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.98000205e+00 -2.11254039e-01 34 68 none Cutoff separation: 1.06195000e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.16618912e-04 ** NO ** 2nd-Deriv -7.68489029e-05 ** NO ** 3rd-Deriv 5.78142936e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.49000,10.61950] at 913 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BiRn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiRn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiRn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiRn.dat") ==> Suspected discontinuity encountered at r=1.51000102e+00 (|T^5| = 1.30450396e+00) ==> Suspected discontinuity encountered at r=1.52000102e+00 (|T^5| = 1.13784329e+00) ==> Suspected discontinuity encountered at r=1.53000102e+00 (|T^5| = 1.00528787e+00) ----------------------------------------------------------------------------------------------------- DIMER Bi--Ru ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.93999749e+00 -2.01795921e+00 34 68 none Cutoff separation: 1.04769500e+01 -9.41876828e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -9.41876828e-12 yes 1st-Deriv 1.12912860e-03 ** NO ** 2nd-Deriv -7.54092606e-04 ** NO ** 3rd-Deriv 5.75418820e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.47000,10.47695] at 901 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BiRu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiRu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiRu.dat") ==> Suspected discontinuity encountered at r=1.48999875e+00 (|T^5| = 1.08522454e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiRu.dat") ==> Suspected discontinuity encountered at r=1.48999875e+00 (|T^5| = 1.37840202e+01) ==> Suspected discontinuity encountered at r=1.49999875e+00 (|T^5| = 1.20918599e+01) ==> Suspected discontinuity encountered at r=1.50999875e+00 (|T^5| = 1.05786583e+01) ==> Suspected discontinuity encountered at r=1.51999875e+00 (|T^5| = 9.27290652e+00) ==> Suspected discontinuity encountered at r=1.52999875e+00 (|T^5| = 8.12523428e+00) ==> Suspected discontinuity encountered at r=1.53999875e+00 (|T^5| = 7.16648731e+00) ==> Suspected discontinuity encountered at r=1.54999875e+00 (|T^5| = 6.25893087e+00) ==> Suspected discontinuity encountered at r=1.55999875e+00 (|T^5| = 5.53833831e+00) ==> Suspected discontinuity encountered at r=1.56999875e+00 (|T^5| = 4.85583564e+00) ==> Suspected discontinuity encountered at r=1.57999875e+00 (|T^5| = 4.28237538e+00) ==> Suspected discontinuity encountered at r=1.58999875e+00 (|T^5| = 3.78903621e+00) ==> Suspected discontinuity encountered at r=1.59999875e+00 (|T^5| = 3.31794546e+00) ==> Suspected discontinuity encountered at r=1.60999875e+00 (|T^5| = 2.95784346e+00) ==> Suspected discontinuity encountered at r=1.61999875e+00 (|T^5| = 2.58679883e+00) ==> Suspected discontinuity encountered at r=1.62999875e+00 (|T^5| = 2.31600271e+00) ==> Suspected discontinuity encountered at r=1.63999875e+00 (|T^5| = 2.02772868e+00) ==> Suspected discontinuity encountered at r=1.64999875e+00 (|T^5| = 1.80880773e+00) ==> Suspected discontinuity encountered at r=1.65999875e+00 (|T^5| = 1.59321167e+00) ==> Suspected discontinuity encountered at r=1.66999875e+00 (|T^5| = 1.42536908e+00) ==> Suspected discontinuity encountered at r=1.67999875e+00 (|T^5| = 1.25399922e+00) ==> Suspected discontinuity encountered at r=1.68999875e+00 (|T^5| = 1.12294956e+00) ----------------------------------------------------------------------------------------------------- DIMER Bi--S ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.53000140e+00 -3.01160709e+00 32 64 none Cutoff separation: 9.01587500e+00 -7.32403201e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -7.32403201e-12 yes 1st-Deriv 1.95821811e-03 ** NO ** 2nd-Deriv -1.51974011e-03 ** NO ** 3rd-Deriv 1.34758350e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.26500,9.01587] at 776 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BiS.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiS.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiS.dat") ==> Suspected discontinuity encountered at r=1.28500070e+00 (|T^5| = 4.40754229e+00) ==> Suspected discontinuity encountered at r=1.29500070e+00 (|T^5| = 3.80556776e+00) ==> Suspected discontinuity encountered at r=1.30500070e+00 (|T^5| = 3.28963051e+00) ==> Suspected discontinuity encountered at r=1.31500070e+00 (|T^5| = 2.84668477e+00) ==> Suspected discontinuity encountered at r=1.32500070e+00 (|T^5| = 2.46615673e+00) ==> Suspected discontinuity encountered at r=1.33500070e+00 (|T^5| = 2.13872136e+00) ==> Suspected discontinuity encountered at r=1.34500070e+00 (|T^5| = 1.85675890e+00) ==> Suspected discontinuity encountered at r=1.35500070e+00 (|T^5| = 1.61365642e+00) ==> Suspected discontinuity encountered at r=1.36500070e+00 (|T^5| = 1.40379537e+00) ==> Suspected discontinuity encountered at r=1.37500070e+00 (|T^5| = 1.22249427e+00) ==> Suspected discontinuity encountered at r=1.38500070e+00 (|T^5| = 1.06563114e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiS.dat") ==> Suspected discontinuity encountered at r=1.28500070e+00 (|T^5| = 6.49590567e+01) ==> Suspected discontinuity encountered at r=1.29500070e+00 (|T^5| = 5.56710187e+01) ==> Suspected discontinuity encountered at r=1.30500070e+00 (|T^5| = 4.77641214e+01) ==> Suspected discontinuity encountered at r=1.31500070e+00 (|T^5| = 4.09972380e+01) ==> Suspected discontinuity encountered at r=1.32500070e+00 (|T^5| = 3.52414024e+01) ==> Suspected discontinuity encountered at r=1.33500070e+00 (|T^5| = 3.03926745e+01) ==> Suspected discontinuity encountered at r=1.34500070e+00 (|T^5| = 2.61164655e+01) ==> Suspected discontinuity encountered at r=1.35500070e+00 (|T^5| = 2.25812748e+01) ==> Suspected discontinuity encountered at r=1.36500070e+00 (|T^5| = 1.94895280e+01) ==> Suspected discontinuity encountered at r=1.37500070e+00 (|T^5| = 1.68206305e+01) ==> Suspected discontinuity encountered at r=1.38500070e+00 (|T^5| = 1.46121055e+01) ==> Suspected discontinuity encountered at r=1.39500070e+00 (|T^5| = 1.26081391e+01) ==> Suspected discontinuity encountered at r=1.40500070e+00 (|T^5| = 1.09643984e+01) ==> Suspected discontinuity encountered at r=1.41500070e+00 (|T^5| = 9.49874670e+00) ==> Suspected discontinuity encountered at r=1.42500070e+00 (|T^5| = 8.27706191e+00) ==> Suspected discontinuity encountered at r=1.43500070e+00 (|T^5| = 7.17526270e+00) ==> Suspected discontinuity encountered at r=1.44500070e+00 (|T^5| = 6.26255760e+00) ==> Suspected discontinuity encountered at r=1.45500070e+00 (|T^5| = 5.45278753e+00) ==> Suspected discontinuity encountered at r=1.46500070e+00 (|T^5| = 4.75259646e+00) ==> Suspected discontinuity encountered at r=1.47500070e+00 (|T^5| = 4.15959165e+00) ==> Suspected discontinuity encountered at r=1.48500070e+00 (|T^5| = 3.62730448e+00) ==> Suspected discontinuity encountered at r=1.49500070e+00 (|T^5| = 3.17270515e+00) ==> Suspected discontinuity encountered at r=1.50500070e+00 (|T^5| = 2.77923865e+00) ==> Suspected discontinuity encountered at r=1.51500070e+00 (|T^5| = 2.43760567e+00) ==> Suspected discontinuity encountered at r=1.52500070e+00 (|T^5| = 2.13438410e+00) ==> Suspected discontinuity encountered at r=1.53500070e+00 (|T^5| = 1.87565241e+00) ==> Suspected discontinuity encountered at r=1.54500070e+00 (|T^5| = 1.64353427e+00) ==> Suspected discontinuity encountered at r=1.55500070e+00 (|T^5| = 1.45304428e+00) ==> Suspected discontinuity encountered at r=1.56500070e+00 (|T^5| = 1.26879121e+00) ==> Suspected discontinuity encountered at r=1.57500070e+00 (|T^5| = 1.12542903e+00) ==> Suspected discontinuity encountered at r=8.98500070e+00 (|T^5| = 1.67653825e+01) ----------------------------------------------------------------------------------------------------- DIMER Bi--Sb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.87000076e+00 -2.53193297e+00 34 68 none Cutoff separation: 1.02274950e+01 -1.18007310e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.18007310e-11 yes 1st-Deriv 1.45128500e-03 ** NO ** 2nd-Deriv -9.92886434e-04 ** NO ** 3rd-Deriv 7.76112273e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.43500,10.22749] at 880 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BiSb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiSb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiSb.dat") ==> Suspected discontinuity encountered at r=1.45500038e+00 (|T^5| = 1.59967931e+00) ==> Suspected discontinuity encountered at r=1.46500038e+00 (|T^5| = 1.40499560e+00) ==> Suspected discontinuity encountered at r=1.47500038e+00 (|T^5| = 1.23504227e+00) ==> Suspected discontinuity encountered at r=1.48500038e+00 (|T^5| = 1.08666942e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiSb.dat") ==> Suspected discontinuity encountered at r=1.45500038e+00 (|T^5| = 2.08230285e+01) ==> Suspected discontinuity encountered at r=1.46500038e+00 (|T^5| = 1.81988313e+01) ==> Suspected discontinuity encountered at r=1.47500038e+00 (|T^5| = 1.58578243e+01) ==> Suspected discontinuity encountered at r=1.48500038e+00 (|T^5| = 1.38436808e+01) ==> Suspected discontinuity encountered at r=1.49500038e+00 (|T^5| = 1.21643806e+01) ==> Suspected discontinuity encountered at r=1.50500038e+00 (|T^5| = 1.05976894e+01) ==> Suspected discontinuity encountered at r=1.51500038e+00 (|T^5| = 9.30350935e+00) ==> Suspected discontinuity encountered at r=1.52500038e+00 (|T^5| = 8.16925694e+00) ==> Suspected discontinuity encountered at r=1.53500038e+00 (|T^5| = 7.15970570e+00) ==> Suspected discontinuity encountered at r=1.54500038e+00 (|T^5| = 6.29266084e+00) ==> Suspected discontinuity encountered at r=1.55500038e+00 (|T^5| = 5.53254433e+00) ==> Suspected discontinuity encountered at r=1.56500038e+00 (|T^5| = 4.86596874e+00) ==> Suspected discontinuity encountered at r=1.57500038e+00 (|T^5| = 4.29557316e+00) ==> Suspected discontinuity encountered at r=1.58500038e+00 (|T^5| = 3.77421242e+00) ==> Suspected discontinuity encountered at r=1.59500038e+00 (|T^5| = 3.32655662e+00) ==> Suspected discontinuity encountered at r=1.60500038e+00 (|T^5| = 2.95775326e+00) ==> Suspected discontinuity encountered at r=1.61500038e+00 (|T^5| = 2.58737245e+00) ==> Suspected discontinuity encountered at r=1.62500038e+00 (|T^5| = 2.30387931e+00) ==> Suspected discontinuity encountered at r=1.63500038e+00 (|T^5| = 2.03101656e+00) ==> Suspected discontinuity encountered at r=1.64500038e+00 (|T^5| = 1.80546897e+00) ==> Suspected discontinuity encountered at r=1.65500038e+00 (|T^5| = 1.58951787e+00) ==> Suspected discontinuity encountered at r=1.66500038e+00 (|T^5| = 1.41857012e+00) ==> Suspected discontinuity encountered at r=1.67500038e+00 (|T^5| = 1.25672042e+00) ==> Suspected discontinuity encountered at r=1.68500038e+00 (|T^5| = 1.10874157e+00) ==> Suspected discontinuity encountered at r=1.01950004e+01 (|T^5| = 2.82451717e+01) ----------------------------------------------------------------------------------------------------- DIMER Bi--Sc ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.18000233e+00 -1.85114781e+00 33 66 none Cutoff separation: 1.13322000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 9.57633635e-04 ** NO ** 2nd-Deriv -5.91298512e-04 ** NO ** 3rd-Deriv 4.17037641e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.59000,11.33220] at 975 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BiSc.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiSc.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiSc.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiSc.dat") ==> Suspected discontinuity encountered at r=1.61000117e+00 (|T^5| = 6.93634502e+00) ==> Suspected discontinuity encountered at r=1.62000117e+00 (|T^5| = 6.11457644e+00) ==> Suspected discontinuity encountered at r=1.63000117e+00 (|T^5| = 5.41215683e+00) ==> Suspected discontinuity encountered at r=1.64000117e+00 (|T^5| = 4.80691875e+00) ==> Suspected discontinuity encountered at r=1.65000117e+00 (|T^5| = 4.22957734e+00) ==> Suspected discontinuity encountered at r=1.66000117e+00 (|T^5| = 3.77284084e+00) ==> Suspected discontinuity encountered at r=1.67000117e+00 (|T^5| = 3.32957042e+00) ==> Suspected discontinuity encountered at r=1.68000117e+00 (|T^5| = 2.97840919e+00) ==> Suspected discontinuity encountered at r=1.69000117e+00 (|T^5| = 2.61240893e+00) ==> Suspected discontinuity encountered at r=1.70000117e+00 (|T^5| = 2.34769771e+00) ==> Suspected discontinuity encountered at r=1.71000117e+00 (|T^5| = 2.11339781e+00) ==> Suspected discontinuity encountered at r=1.72000117e+00 (|T^5| = 1.80319856e+00) ==> Suspected discontinuity encountered at r=1.73000117e+00 (|T^5| = 1.67975753e+00) ==> Suspected discontinuity encountered at r=1.74000117e+00 (|T^5| = 1.46032394e+00) ==> Suspected discontinuity encountered at r=1.75000117e+00 (|T^5| = 1.31196062e+00) ==> Suspected discontinuity encountered at r=1.76000117e+00 (|T^5| = 1.18190526e+00) ==> Suspected discontinuity encountered at r=1.77000117e+00 (|T^5| = 1.03758911e+00) ==> Suspected discontinuity encountered at r=1.13000012e+01 (|T^5| = 1.59540346e+01) ----------------------------------------------------------------------------------------------------- DIMER Bi--Se ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.68000161e+00 -2.65147002e+00 32 64 none Cutoff separation: 9.55041500e+00 -4.57296701e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -4.57296701e-12 yes 1st-Deriv 1.62755138e-03 ** NO ** 2nd-Deriv -1.19241823e-03 ** NO ** 3rd-Deriv 9.98161018e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.34000,9.55041] at 822 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BiSe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiSe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiSe.dat") ==> Suspected discontinuity encountered at r=1.36000081e+00 (|T^5| = 2.64557002e+00) ==> Suspected discontinuity encountered at r=1.37000081e+00 (|T^5| = 2.30268749e+00) ==> Suspected discontinuity encountered at r=1.38000081e+00 (|T^5| = 2.00637836e+00) ==> Suspected discontinuity encountered at r=1.39000081e+00 (|T^5| = 1.74981506e+00) ==> Suspected discontinuity encountered at r=1.40000081e+00 (|T^5| = 1.52760034e+00) ==> Suspected discontinuity encountered at r=1.41000081e+00 (|T^5| = 1.33489175e+00) ==> Suspected discontinuity encountered at r=1.42000081e+00 (|T^5| = 1.16760990e+00) ==> Suspected discontinuity encountered at r=1.43000081e+00 (|T^5| = 1.02219110e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiSe.dat") ==> Suspected discontinuity encountered at r=1.36000081e+00 (|T^5| = 3.68823629e+01) ==> Suspected discontinuity encountered at r=1.37000081e+00 (|T^5| = 3.18200188e+01) ==> Suspected discontinuity encountered at r=1.38000081e+00 (|T^5| = 2.75523400e+01) ==> Suspected discontinuity encountered at r=1.39000081e+00 (|T^5| = 2.38550429e+01) ==> Suspected discontinuity encountered at r=1.40000081e+00 (|T^5| = 2.06719179e+01) ==> Suspected discontinuity encountered at r=1.41000081e+00 (|T^5| = 1.79355373e+01) ==> Suspected discontinuity encountered at r=1.42000081e+00 (|T^5| = 1.55824612e+01) ==> Suspected discontinuity encountered at r=1.43000081e+00 (|T^5| = 1.35408444e+01) ==> Suspected discontinuity encountered at r=1.44000081e+00 (|T^5| = 1.17939593e+01) ==> Suspected discontinuity encountered at r=1.45000081e+00 (|T^5| = 1.02671621e+01) ==> Suspected discontinuity encountered at r=1.46000081e+00 (|T^5| = 8.95048850e+00) ==> Suspected discontinuity encountered at r=1.47000081e+00 (|T^5| = 7.81067572e+00) ==> Suspected discontinuity encountered at r=1.48000081e+00 (|T^5| = 6.83046443e+00) ==> Suspected discontinuity encountered at r=1.49000081e+00 (|T^5| = 5.96485592e+00) ==> Suspected discontinuity encountered at r=1.50000081e+00 (|T^5| = 5.21883694e+00) ==> Suspected discontinuity encountered at r=1.51000081e+00 (|T^5| = 4.57923167e+00) ==> Suspected discontinuity encountered at r=1.52000081e+00 (|T^5| = 4.00380076e+00) ==> Suspected discontinuity encountered at r=1.53000081e+00 (|T^5| = 3.52052993e+00) ==> Suspected discontinuity encountered at r=1.54000081e+00 (|T^5| = 3.08890413e+00) ==> Suspected discontinuity encountered at r=1.55000081e+00 (|T^5| = 2.71356895e+00) ==> Suspected discontinuity encountered at r=1.56000081e+00 (|T^5| = 2.38771503e+00) ==> Suspected discontinuity encountered at r=1.57000081e+00 (|T^5| = 2.10579586e+00) ==> Suspected discontinuity encountered at r=1.58000081e+00 (|T^5| = 1.84464943e+00) ==> Suspected discontinuity encountered at r=1.59000081e+00 (|T^5| = 1.64053551e+00) ==> Suspected discontinuity encountered at r=1.60000081e+00 (|T^5| = 1.43508700e+00) ==> Suspected discontinuity encountered at r=1.61000081e+00 (|T^5| = 1.27710978e+00) ==> Suspected discontinuity encountered at r=1.62000081e+00 (|T^5| = 1.11991897e+00) ==> Suspected discontinuity encountered at r=9.52000081e+00 (|T^5| = 6.14704609e+00) ----------------------------------------------------------------------------------------------------- DIMER Bi--Sg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.90999970e+00 -3.58096673e+00 34 68 none Cutoff separation: 1.03700500e+01 -7.33606492e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -7.33606492e-12 yes 1st-Deriv 2.02434884e-03 ** NO ** 2nd-Deriv -1.36590549e-03 ** NO ** 3rd-Deriv 1.05301373e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.45500,10.37005] at 892 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BiSg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiSg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiSg.dat") ==> Suspected discontinuity encountered at r=1.47499985e+00 (|T^5| = 2.06248842e+00) ==> Suspected discontinuity encountered at r=1.48499985e+00 (|T^5| = 1.81472812e+00) ==> Suspected discontinuity encountered at r=1.49499985e+00 (|T^5| = 1.59797158e+00) ==> Suspected discontinuity encountered at r=1.50499985e+00 (|T^5| = 1.40831192e+00) ==> Suspected discontinuity encountered at r=1.51499985e+00 (|T^5| = 1.24224971e+00) ==> Suspected discontinuity encountered at r=1.52499985e+00 (|T^5| = 1.09662687e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiSg.dat") ==> Suspected discontinuity encountered at r=1.47499985e+00 (|T^5| = 2.65069818e+01) ==> Suspected discontinuity encountered at r=1.48499985e+00 (|T^5| = 2.31266580e+01) ==> Suspected discontinuity encountered at r=1.49499985e+00 (|T^5| = 2.03074640e+01) ==> Suspected discontinuity encountered at r=1.50499985e+00 (|T^5| = 1.76781506e+01) ==> Suspected discontinuity encountered at r=1.51499985e+00 (|T^5| = 1.55726265e+01) ==> Suspected discontinuity encountered at r=1.52499985e+00 (|T^5| = 1.36176857e+01) ==> Suspected discontinuity encountered at r=1.53499985e+00 (|T^5| = 1.19599284e+01) ==> Suspected discontinuity encountered at r=1.54499985e+00 (|T^5| = 1.05165783e+01) ==> Suspected discontinuity encountered at r=1.55499985e+00 (|T^5| = 9.22840970e+00) ==> Suspected discontinuity encountered at r=1.56499985e+00 (|T^5| = 8.13271672e+00) ==> Suspected discontinuity encountered at r=1.57499985e+00 (|T^5| = 7.17506147e+00) ==> Suspected discontinuity encountered at r=1.58499985e+00 (|T^5| = 6.29149742e+00) ==> Suspected discontinuity encountered at r=1.59499985e+00 (|T^5| = 5.58287907e+00) ==> Suspected discontinuity encountered at r=1.60499985e+00 (|T^5| = 4.90248351e+00) ==> Suspected discontinuity encountered at r=1.61499985e+00 (|T^5| = 4.34785310e+00) ==> Suspected discontinuity encountered at r=1.62499985e+00 (|T^5| = 3.83776807e+00) ==> Suspected discontinuity encountered at r=1.63499985e+00 (|T^5| = 3.39515915e+00) ==> Suspected discontinuity encountered at r=1.64499985e+00 (|T^5| = 3.00586639e+00) ==> Suspected discontinuity encountered at r=1.65499985e+00 (|T^5| = 2.67024134e+00) ==> Suspected discontinuity encountered at r=1.66499985e+00 (|T^5| = 2.35535665e+00) ==> Suspected discontinuity encountered at r=1.67499985e+00 (|T^5| = 2.10377202e+00) ==> Suspected discontinuity encountered at r=1.68499985e+00 (|T^5| = 1.85674855e+00) ==> Suspected discontinuity encountered at r=1.69499985e+00 (|T^5| = 1.65014349e+00) ==> Suspected discontinuity encountered at r=1.70499985e+00 (|T^5| = 1.48773042e+00) ==> Suspected discontinuity encountered at r=1.71499985e+00 (|T^5| = 1.30629176e+00) ==> Suspected discontinuity encountered at r=1.72499985e+00 (|T^5| = 1.14581623e+00) ==> Suspected discontinuity encountered at r=1.73499985e+00 (|T^5| = 1.05517490e+00) ----------------------------------------------------------------------------------------------------- DIMER Bi--Si ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.59000261e+00 -2.56695666e+00 32 64 none Cutoff separation: 9.22969001e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.63043328e-03 ** NO ** 2nd-Deriv -1.23606421e-03 ** NO ** 3rd-Deriv 1.07001686e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.29500,9.22969] at 794 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BiSi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiSi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiSi.dat") ==> Suspected discontinuity encountered at r=1.31500130e+00 (|T^5| = 3.21491219e+00) ==> Suspected discontinuity encountered at r=1.32500130e+00 (|T^5| = 2.78514411e+00) ==> Suspected discontinuity encountered at r=1.33500130e+00 (|T^5| = 2.41540117e+00) ==> Suspected discontinuity encountered at r=1.34500130e+00 (|T^5| = 2.09695190e+00) ==> Suspected discontinuity encountered at r=1.35500130e+00 (|T^5| = 1.82243002e+00) ==> Suspected discontinuity encountered at r=1.36500130e+00 (|T^5| = 1.58541964e+00) ==> Suspected discontinuity encountered at r=1.37500130e+00 (|T^5| = 1.38066343e+00) ==> Suspected discontinuity encountered at r=1.38500130e+00 (|T^5| = 1.20355874e+00) ==> Suspected discontinuity encountered at r=1.39500130e+00 (|T^5| = 1.05015003e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiSi.dat") ==> Suspected discontinuity encountered at r=1.31500130e+00 (|T^5| = 4.62832319e+01) ==> Suspected discontinuity encountered at r=1.32500130e+00 (|T^5| = 3.98355700e+01) ==> Suspected discontinuity encountered at r=1.33500130e+00 (|T^5| = 3.42775623e+01) ==> Suspected discontinuity encountered at r=1.34500130e+00 (|T^5| = 2.95220191e+01) ==> Suspected discontinuity encountered at r=1.35500130e+00 (|T^5| = 2.55004582e+01) ==> Suspected discontinuity encountered at r=1.36500130e+00 (|T^5| = 2.19831468e+01) ==> Suspected discontinuity encountered at r=1.37500130e+00 (|T^5| = 1.90437157e+01) ==> Suspected discontinuity encountered at r=1.38500130e+00 (|T^5| = 1.64567249e+01) ==> Suspected discontinuity encountered at r=1.39500130e+00 (|T^5| = 1.42604632e+01) ==> Suspected discontinuity encountered at r=1.40500130e+00 (|T^5| = 1.23812372e+01) ==> Suspected discontinuity encountered at r=1.41500130e+00 (|T^5| = 1.07255084e+01) ==> Suspected discontinuity encountered at r=1.42500130e+00 (|T^5| = 9.34380351e+00) ==> Suspected discontinuity encountered at r=1.43500130e+00 (|T^5| = 8.11187460e+00) ==> Suspected discontinuity encountered at r=1.44500130e+00 (|T^5| = 7.06356501e+00) ==> Suspected discontinuity encountered at r=1.45500130e+00 (|T^5| = 6.16487301e+00) ==> Suspected discontinuity encountered at r=1.46500130e+00 (|T^5| = 5.36692912e+00) ==> Suspected discontinuity encountered at r=1.47500130e+00 (|T^5| = 4.69767628e+00) ==> Suspected discontinuity encountered at r=1.48500130e+00 (|T^5| = 4.08890398e+00) ==> Suspected discontinuity encountered at r=1.49500130e+00 (|T^5| = 3.59564230e+00) ==> Suspected discontinuity encountered at r=1.50500130e+00 (|T^5| = 3.13272209e+00) ==> Suspected discontinuity encountered at r=1.51500130e+00 (|T^5| = 2.75275636e+00) ==> Suspected discontinuity encountered at r=1.52500130e+00 (|T^5| = 2.40990214e+00) ==> Suspected discontinuity encountered at r=1.53500130e+00 (|T^5| = 2.12169865e+00) ==> Suspected discontinuity encountered at r=1.54500130e+00 (|T^5| = 1.85497682e+00) ==> Suspected discontinuity encountered at r=1.55500130e+00 (|T^5| = 1.63974737e+00) ==> Suspected discontinuity encountered at r=1.56500130e+00 (|T^5| = 1.43556000e+00) ==> Suspected discontinuity encountered at r=1.57500130e+00 (|T^5| = 1.26906934e+00) ==> Suspected discontinuity encountered at r=1.58500130e+00 (|T^5| = 1.11517219e+00) ----------------------------------------------------------------------------------------------------- DIMER Bi--Sm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.46000049e+00 -1.04007240e+00 33 67 none Cutoff separation: 1.23300000e+01 -2.21059065e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.21059065e-12 yes 1st-Deriv 4.94506902e-04 ** NO ** 2nd-Deriv -2.80624397e-04 ** NO ** 3rd-Deriv 1.81951896e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.73000,12.33000] at 1060 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BiSm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiSm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiSm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiSm.dat") ==> Suspected discontinuity encountered at r=1.75000025e+00 (|T^5| = 2.00154712e+00) ==> Suspected discontinuity encountered at r=1.76000025e+00 (|T^5| = 1.84249855e+00) ==> Suspected discontinuity encountered at r=1.77000025e+00 (|T^5| = 1.59763247e+00) ==> Suspected discontinuity encountered at r=1.78000025e+00 (|T^5| = 1.45433042e+00) ==> Suspected discontinuity encountered at r=1.79000025e+00 (|T^5| = 1.29624319e+00) ==> Suspected discontinuity encountered at r=1.80000025e+00 (|T^5| = 1.14824479e+00) ==> Suspected discontinuity encountered at r=1.81000025e+00 (|T^5| = 1.04842565e+00) ----------------------------------------------------------------------------------------------------- DIMER Bi--Sn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.87000076e+00 -1.98625866e+00 34 68 none Cutoff separation: 1.02274950e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.13850792e-03 ** NO ** 2nd-Deriv -7.78985466e-04 ** NO ** 3rd-Deriv 6.08544562e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.43500,10.22750] at 880 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BiSn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiSn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiSn.dat") ==> Suspected discontinuity encountered at r=1.45500038e+00 (|T^5| = 1.25488380e+00) ==> Suspected discontinuity encountered at r=1.46500038e+00 (|T^5| = 1.10220208e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiSn.dat") ==> Suspected discontinuity encountered at r=1.45500038e+00 (|T^5| = 1.63754658e+01) ==> Suspected discontinuity encountered at r=1.46500038e+00 (|T^5| = 1.42367923e+01) ==> Suspected discontinuity encountered at r=1.47500038e+00 (|T^5| = 1.24478252e+01) ==> Suspected discontinuity encountered at r=1.48500038e+00 (|T^5| = 1.08856489e+01) ==> Suspected discontinuity encountered at r=1.49500038e+00 (|T^5| = 9.51442628e+00) ==> Suspected discontinuity encountered at r=1.50500038e+00 (|T^5| = 8.32574981e+00) ==> Suspected discontinuity encountered at r=1.51500038e+00 (|T^5| = 7.29860385e+00) ==> Suspected discontinuity encountered at r=1.52500038e+00 (|T^5| = 6.40702537e+00) ==> Suspected discontinuity encountered at r=1.53500038e+00 (|T^5| = 5.61516574e+00) ==> Suspected discontinuity encountered at r=1.54500038e+00 (|T^5| = 4.93694437e+00) ==> Suspected discontinuity encountered at r=1.55500038e+00 (|T^5| = 4.34693254e+00) ==> Suspected discontinuity encountered at r=1.56500038e+00 (|T^5| = 3.80603188e+00) ==> Suspected discontinuity encountered at r=1.57500038e+00 (|T^5| = 3.37712728e+00) ==> Suspected discontinuity encountered at r=1.58500038e+00 (|T^5| = 2.95416238e+00) ==> Suspected discontinuity encountered at r=1.59500038e+00 (|T^5| = 2.62739483e+00) ==> Suspected discontinuity encountered at r=1.60500038e+00 (|T^5| = 2.29380866e+00) ==> Suspected discontinuity encountered at r=1.61500038e+00 (|T^5| = 2.04966252e+00) ==> Suspected discontinuity encountered at r=1.62500038e+00 (|T^5| = 1.80115298e+00) ==> Suspected discontinuity encountered at r=1.63500038e+00 (|T^5| = 1.59187825e+00) ==> Suspected discontinuity encountered at r=1.64500038e+00 (|T^5| = 1.41689669e+00) ==> Suspected discontinuity encountered at r=1.65500038e+00 (|T^5| = 1.24981391e+00) ==> Suspected discontinuity encountered at r=1.66500038e+00 (|T^5| = 1.10981247e+00) ==> Suspected discontinuity encountered at r=1.01950004e+01 (|T^5| = 2.21578123e+01) ----------------------------------------------------------------------------------------------------- DIMER Bi--Sr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.43000269e+00 -5.27255905e-01 33 66 none Cutoff separation: 1.22231000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.52878505e-04 ** NO ** 2nd-Deriv -1.44761828e-04 ** NO ** 3rd-Deriv 9.46530219e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.71500,12.22310] at 1051 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BiSr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiSr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiSr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiSr.dat") ==> Suspected discontinuity encountered at r=1.73500134e+00 (|T^5| = 1.11613346e+00) ----------------------------------------------------------------------------------------------------- DIMER Bi--Ta ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.18000233e+00 -2.88276995e+00 33 66 none Cutoff separation: 1.13322000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.49131121e-03 ** NO ** 2nd-Deriv -9.20821977e-04 ** NO ** 3rd-Deriv 6.49447643e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.59000,11.33220] at 975 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BiTa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiTa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiTa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiTa.dat") ==> Suspected discontinuity encountered at r=1.61000117e+00 (|T^5| = 1.07968356e+01) ==> Suspected discontinuity encountered at r=1.62000117e+00 (|T^5| = 9.52703657e+00) ==> Suspected discontinuity encountered at r=1.63000117e+00 (|T^5| = 8.42073170e+00) ==> Suspected discontinuity encountered at r=1.64000117e+00 (|T^5| = 7.49564300e+00) ==> Suspected discontinuity encountered at r=1.65000117e+00 (|T^5| = 6.57623955e+00) ==> Suspected discontinuity encountered at r=1.66000117e+00 (|T^5| = 5.88536164e+00) ==> Suspected discontinuity encountered at r=1.67000117e+00 (|T^5| = 5.17727990e+00) ==> Suspected discontinuity encountered at r=1.68000117e+00 (|T^5| = 4.64144926e+00) ==> Suspected discontinuity encountered at r=1.69000117e+00 (|T^5| = 4.06976696e+00) ==> Suspected discontinuity encountered at r=1.70000117e+00 (|T^5| = 3.65364131e+00) ==> Suspected discontinuity encountered at r=1.71000117e+00 (|T^5| = 3.29022763e+00) ==> Suspected discontinuity encountered at r=1.72000117e+00 (|T^5| = 2.81278330e+00) ==> Suspected discontinuity encountered at r=1.73000117e+00 (|T^5| = 2.61056194e+00) ==> Suspected discontinuity encountered at r=1.74000117e+00 (|T^5| = 2.27675835e+00) ==> Suspected discontinuity encountered at r=1.75000117e+00 (|T^5| = 2.04392082e+00) ==> Suspected discontinuity encountered at r=1.76000117e+00 (|T^5| = 1.83828034e+00) ==> Suspected discontinuity encountered at r=1.77000117e+00 (|T^5| = 1.61759698e+00) ==> Suspected discontinuity encountered at r=1.78000117e+00 (|T^5| = 1.45554402e+00) ==> Suspected discontinuity encountered at r=1.79000117e+00 (|T^5| = 1.30962518e+00) ==> Suspected discontinuity encountered at r=1.80000117e+00 (|T^5| = 1.16031251e+00) ==> Suspected discontinuity encountered at r=1.81000117e+00 (|T^5| = 1.03667885e+00) ==> Suspected discontinuity encountered at r=1.13000012e+01 (|T^5| = 2.48450240e+01) ----------------------------------------------------------------------------------------------------- DIMER Bi--Tb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.42000155e+00 -1.70473286e+00 33 66 none Cutoff separation: 1.21874500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 8.20006905e-04 ** NO ** 2nd-Deriv -4.70788182e-04 ** NO ** 3rd-Deriv 3.08741631e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.71000,12.18745] at 1048 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BiTb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiTb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiTb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiTb.dat") ==> Suspected discontinuity encountered at r=1.73000078e+00 (|T^5| = 3.67615654e+00) ==> Suspected discontinuity encountered at r=1.74000078e+00 (|T^5| = 3.23182538e+00) ==> Suspected discontinuity encountered at r=1.75000078e+00 (|T^5| = 2.91594658e+00) ==> Suspected discontinuity encountered at r=1.76000078e+00 (|T^5| = 2.56998901e+00) ==> Suspected discontinuity encountered at r=1.77000078e+00 (|T^5| = 2.31018067e+00) ==> Suspected discontinuity encountered at r=1.78000078e+00 (|T^5| = 2.06627104e+00) ==> Suspected discontinuity encountered at r=1.79000078e+00 (|T^5| = 1.83829020e+00) ==> Suspected discontinuity encountered at r=1.80000078e+00 (|T^5| = 1.65925286e+00) ==> Suspected discontinuity encountered at r=1.81000078e+00 (|T^5| = 1.45689744e+00) ==> Suspected discontinuity encountered at r=1.82000078e+00 (|T^5| = 1.35130314e+00) ==> Suspected discontinuity encountered at r=1.83000078e+00 (|T^5| = 1.16754131e+00) ==> Suspected discontinuity encountered at r=1.84000078e+00 (|T^5| = 1.06934857e+00) ----------------------------------------------------------------------------------------------------- DIMER Bi--Tc ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.94999863e+00 -2.64944160e+00 34 68 none Cutoff separation: 1.05126000e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.47743220e-03 ** NO ** 2nd-Deriv -9.83370340e-04 ** NO ** 3rd-Deriv 7.47675312e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.47500,10.51260] at 904 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BiTc.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiTc.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiTc.dat") ==> Suspected discontinuity encountered at r=1.49499931e+00 (|T^5| = 1.39287476e+00) ==> Suspected discontinuity encountered at r=1.50499931e+00 (|T^5| = 1.22753863e+00) ==> Suspected discontinuity encountered at r=1.51499931e+00 (|T^5| = 1.08280286e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiTc.dat") ==> Suspected discontinuity encountered at r=1.49499931e+00 (|T^5| = 1.76389042e+01) ==> Suspected discontinuity encountered at r=1.50499931e+00 (|T^5| = 1.54760788e+01) ==> Suspected discontinuity encountered at r=1.51499931e+00 (|T^5| = 1.35209297e+01) ==> Suspected discontinuity encountered at r=1.52499931e+00 (|T^5| = 1.19037789e+01) ==> Suspected discontinuity encountered at r=1.53499931e+00 (|T^5| = 1.04118288e+01) ==> Suspected discontinuity encountered at r=1.54499931e+00 (|T^5| = 9.15153601e+00) ==> Suspected discontinuity encountered at r=1.55499931e+00 (|T^5| = 8.07337993e+00) ==> Suspected discontinuity encountered at r=1.56499931e+00 (|T^5| = 7.07943657e+00) ==> Suspected discontinuity encountered at r=1.57499931e+00 (|T^5| = 6.23093706e+00) ==> Suspected discontinuity encountered at r=1.58499931e+00 (|T^5| = 5.51444307e+00) ==> Suspected discontinuity encountered at r=1.59499931e+00 (|T^5| = 4.84425463e+00) ==> Suspected discontinuity encountered at r=1.60499931e+00 (|T^5| = 4.28853018e+00) ==> Suspected discontinuity encountered at r=1.61499931e+00 (|T^5| = 3.78427151e+00) ==> Suspected discontinuity encountered at r=1.62499931e+00 (|T^5| = 3.33939589e+00) ==> Suspected discontinuity encountered at r=1.63499931e+00 (|T^5| = 2.97023748e+00) ==> Suspected discontinuity encountered at r=1.64499931e+00 (|T^5| = 2.60811974e+00) ==> Suspected discontinuity encountered at r=1.65499931e+00 (|T^5| = 2.33865242e+00) ==> Suspected discontinuity encountered at r=1.66499931e+00 (|T^5| = 2.04745942e+00) ==> Suspected discontinuity encountered at r=1.67499931e+00 (|T^5| = 1.83085376e+00) ==> Suspected discontinuity encountered at r=1.68499931e+00 (|T^5| = 1.62521963e+00) ==> Suspected discontinuity encountered at r=1.69499931e+00 (|T^5| = 1.43289019e+00) ==> Suspected discontinuity encountered at r=1.70499931e+00 (|T^5| = 1.30250730e+00) ==> Suspected discontinuity encountered at r=1.71499931e+00 (|T^5| = 1.13103672e+00) ==> Suspected discontinuity encountered at r=1.72499931e+00 (|T^5| = 1.00460079e+00) ----------------------------------------------------------------------------------------------------- DIMER Bi--Te ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.85999962e+00 -2.33707838e+00 34 68 none Cutoff separation: 1.01918600e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.34427539e-03 ** NO ** 2nd-Deriv -9.22908968e-04 ** NO ** 3rd-Deriv 7.23746923e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.43000,10.19186] at 877 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BiTe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiTe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiTe.dat") ==> Suspected discontinuity encountered at r=1.44999981e+00 (|T^5| = 1.51143468e+00) ==> Suspected discontinuity encountered at r=1.45999981e+00 (|T^5| = 1.32684666e+00) ==> Suspected discontinuity encountered at r=1.46999981e+00 (|T^5| = 1.16590339e+00) ==> Suspected discontinuity encountered at r=1.47999981e+00 (|T^5| = 1.02532097e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiTe.dat") ==> Suspected discontinuity encountered at r=1.44999981e+00 (|T^5| = 1.97799878e+01) ==> Suspected discontinuity encountered at r=1.45999981e+00 (|T^5| = 1.72191890e+01) ==> Suspected discontinuity encountered at r=1.46999981e+00 (|T^5| = 1.50192867e+01) ==> Suspected discontinuity encountered at r=1.47999981e+00 (|T^5| = 1.31352059e+01) ==> Suspected discontinuity encountered at r=1.48999981e+00 (|T^5| = 1.14600783e+01) ==> Suspected discontinuity encountered at r=1.49999981e+00 (|T^5| = 1.00773001e+01) ==> Suspected discontinuity encountered at r=1.50999981e+00 (|T^5| = 8.76639502e+00) ==> Suspected discontinuity encountered at r=1.51999981e+00 (|T^5| = 7.73103572e+00) ==> Suspected discontinuity encountered at r=1.52999981e+00 (|T^5| = 6.75812184e+00) ==> Suspected discontinuity encountered at r=1.53999981e+00 (|T^5| = 5.94561900e+00) ==> Suspected discontinuity encountered at r=1.54999981e+00 (|T^5| = 5.22456152e+00) ==> Suspected discontinuity encountered at r=1.55999981e+00 (|T^5| = 4.58564668e+00) ==> Suspected discontinuity encountered at r=1.56999981e+00 (|T^5| = 4.05357923e+00) ==> Suspected discontinuity encountered at r=1.57999981e+00 (|T^5| = 3.55718001e+00) ==> Suspected discontinuity encountered at r=1.58999981e+00 (|T^5| = 3.14133441e+00) ==> Suspected discontinuity encountered at r=1.59999981e+00 (|T^5| = 2.77581777e+00) ==> Suspected discontinuity encountered at r=1.60999981e+00 (|T^5| = 2.44062525e+00) ==> Suspected discontinuity encountered at r=1.61999981e+00 (|T^5| = 2.17617244e+00) ==> Suspected discontinuity encountered at r=1.62999981e+00 (|T^5| = 1.89904689e+00) ==> Suspected discontinuity encountered at r=1.63999981e+00 (|T^5| = 1.70398765e+00) ==> Suspected discontinuity encountered at r=1.64999981e+00 (|T^5| = 1.49481122e+00) ==> Suspected discontinuity encountered at r=1.65999981e+00 (|T^5| = 1.33457134e+00) ==> Suspected discontinuity encountered at r=1.66999981e+00 (|T^5| = 1.17360635e+00) ==> Suspected discontinuity encountered at r=1.67999981e+00 (|T^5| = 1.05269208e+00) ==> Suspected discontinuity encountered at r=1.01599998e+01 (|T^5| = 2.13151907e+01) ----------------------------------------------------------------------------------------------------- DIMER Bi--Th ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.53999836e+00 -2.19123243e+00 33 66 none Cutoff separation: 1.26151000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.01827515e-03 ** NO ** 2nd-Deriv -5.64807856e-04 ** NO ** 3rd-Deriv 3.57810559e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.77000,12.61510] at 1085 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BiTh.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiTh.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiTh.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiTh.dat") ==> Suspected discontinuity encountered at r=1.78999918e+00 (|T^5| = 3.53109384e+00) ==> Suspected discontinuity encountered at r=1.79999918e+00 (|T^5| = 3.23315477e+00) ==> Suspected discontinuity encountered at r=1.80999918e+00 (|T^5| = 2.85615444e+00) ==> Suspected discontinuity encountered at r=1.81999918e+00 (|T^5| = 2.60868762e+00) ==> Suspected discontinuity encountered at r=1.82999918e+00 (|T^5| = 2.25793112e+00) ==> Suspected discontinuity encountered at r=1.83999918e+00 (|T^5| = 2.11424892e+00) ==> Suspected discontinuity encountered at r=1.84999918e+00 (|T^5| = 1.82549260e+00) ==> Suspected discontinuity encountered at r=1.85999918e+00 (|T^5| = 1.68840004e+00) ==> Suspected discontinuity encountered at r=1.86999918e+00 (|T^5| = 1.48569895e+00) ==> Suspected discontinuity encountered at r=1.87999918e+00 (|T^5| = 1.35447731e+00) ==> Suspected discontinuity encountered at r=1.88999918e+00 (|T^5| = 1.20619915e+00) ==> Suspected discontinuity encountered at r=1.89999918e+00 (|T^5| = 1.09680037e+00) ----------------------------------------------------------------------------------------------------- DIMER Bi--Ti ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.08000219e+00 -1.56525303e+00 34 68 none Cutoff separation: 1.09758500e+01 -2.14143221e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.14143221e-12 yes 1st-Deriv 8.36020487e-04 ** NO ** 2nd-Deriv -5.32960352e-04 ** NO ** 3rd-Deriv 3.88195934e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.54000,10.97585] at 944 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BiTi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiTi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiTi.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiTi.dat") ==> Suspected discontinuity encountered at r=1.56000109e+00 (|T^5| = 7.44733210e+00) ==> Suspected discontinuity encountered at r=1.57000109e+00 (|T^5| = 6.62955570e+00) ==> Suspected discontinuity encountered at r=1.58000109e+00 (|T^5| = 5.78766896e+00) ==> Suspected discontinuity encountered at r=1.59000109e+00 (|T^5| = 5.12737306e+00) ==> Suspected discontinuity encountered at r=1.60000109e+00 (|T^5| = 4.52364997e+00) ==> Suspected discontinuity encountered at r=1.61000109e+00 (|T^5| = 3.98276319e+00) ==> Suspected discontinuity encountered at r=1.62000109e+00 (|T^5| = 3.53295171e+00) ==> Suspected discontinuity encountered at r=1.63000109e+00 (|T^5| = 3.12247450e+00) ==> Suspected discontinuity encountered at r=1.64000109e+00 (|T^5| = 2.75669765e+00) ==> Suspected discontinuity encountered at r=1.65000109e+00 (|T^5| = 2.44450756e+00) ==> Suspected discontinuity encountered at r=1.66000109e+00 (|T^5| = 2.17797886e+00) ==> Suspected discontinuity encountered at r=1.67000109e+00 (|T^5| = 1.91165949e+00) ==> Suspected discontinuity encountered at r=1.68000109e+00 (|T^5| = 1.71450238e+00) ==> Suspected discontinuity encountered at r=1.69000109e+00 (|T^5| = 1.51645645e+00) ==> Suspected discontinuity encountered at r=1.70000109e+00 (|T^5| = 1.33594037e+00) ==> Suspected discontinuity encountered at r=1.71000109e+00 (|T^5| = 1.23599639e+00) ==> Suspected discontinuity encountered at r=1.72000109e+00 (|T^5| = 1.02590243e+00) ----------------------------------------------------------------------------------------------------- DIMER Bi--Tl ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.93000197e+00 -1.09449684e+00 34 68 none Cutoff separation: 1.04413000e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 6.14515704e-04 ** NO ** 2nd-Deriv -4.11818324e-04 ** NO ** 3rd-Deriv 3.15092006e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.46500,10.44130] at 898 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BiTl.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiTl.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiTl.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiTl.dat") ==> Suspected discontinuity encountered at r=1.48500099e+00 (|T^5| = 7.70286844e+00) ==> Suspected discontinuity encountered at r=1.49500099e+00 (|T^5| = 6.71843137e+00) ==> Suspected discontinuity encountered at r=1.50500099e+00 (|T^5| = 5.87974114e+00) ==> Suspected discontinuity encountered at r=1.51500099e+00 (|T^5| = 5.15769834e+00) ==> Suspected discontinuity encountered at r=1.52500099e+00 (|T^5| = 4.52582416e+00) ==> Suspected discontinuity encountered at r=1.53500099e+00 (|T^5| = 3.96720041e+00) ==> Suspected discontinuity encountered at r=1.54500099e+00 (|T^5| = 3.48329467e+00) ==> Suspected discontinuity encountered at r=1.55500099e+00 (|T^5| = 3.07262664e+00) ==> Suspected discontinuity encountered at r=1.56500099e+00 (|T^5| = 2.69473795e+00) ==> Suspected discontinuity encountered at r=1.57500099e+00 (|T^5| = 2.37534760e+00) ==> Suspected discontinuity encountered at r=1.58500099e+00 (|T^5| = 2.09626876e+00) ==> Suspected discontinuity encountered at r=1.59500099e+00 (|T^5| = 1.84623960e+00) ==> Suspected discontinuity encountered at r=1.60500099e+00 (|T^5| = 1.62970332e+00) ==> Suspected discontinuity encountered at r=1.61500099e+00 (|T^5| = 1.44405495e+00) ==> Suspected discontinuity encountered at r=1.62500099e+00 (|T^5| = 1.26965163e+00) ==> Suspected discontinuity encountered at r=1.63500099e+00 (|T^5| = 1.12970397e+00) ----------------------------------------------------------------------------------------------------- DIMER Bi--Tm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.38000262e+00 -1.04007241e+00 33 66 none Cutoff separation: 1.20449500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 5.06202209e-04 ** NO ** 2nd-Deriv -2.94064607e-04 ** NO ** 3rd-Deriv 1.95119234e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.69000,12.04495] at 1036 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BiTm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiTm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiTm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiTm.dat") ==> Suspected discontinuity encountered at r=1.71000131e+00 (|T^5| = 2.47928114e+00) ==> Suspected discontinuity encountered at r=1.72000131e+00 (|T^5| = 2.10516493e+00) ==> Suspected discontinuity encountered at r=1.73000131e+00 (|T^5| = 1.95305922e+00) ==> Suspected discontinuity encountered at r=1.74000131e+00 (|T^5| = 1.71866810e+00) ==> Suspected discontinuity encountered at r=1.75000131e+00 (|T^5| = 1.53206645e+00) ==> Suspected discontinuity encountered at r=1.76000131e+00 (|T^5| = 1.37033744e+00) ==> Suspected discontinuity encountered at r=1.77000131e+00 (|T^5| = 1.22233167e+00) ==> Suspected discontinuity encountered at r=1.78000131e+00 (|T^5| = 1.09244714e+00) ----------------------------------------------------------------------------------------------------- DIMER Bi--Ts ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.13000226e+00 -1.60882684e+00 33 66 none Cutoff separation: 1.11540500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 8.45555983e-04 ** NO ** 2nd-Deriv -5.30435129e-04 ** NO ** 3rd-Deriv 3.80082756e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.56500,11.15405] at 959 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BiTs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiTs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiTs.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiTs.dat") ==> Suspected discontinuity encountered at r=1.58500113e+00 (|T^5| = 6.80386765e+00) ==> Suspected discontinuity encountered at r=1.59500113e+00 (|T^5| = 6.02362604e+00) ==> Suspected discontinuity encountered at r=1.60500113e+00 (|T^5| = 5.27180614e+00) ==> Suspected discontinuity encountered at r=1.61500113e+00 (|T^5| = 4.68433163e+00) ==> Suspected discontinuity encountered at r=1.62500113e+00 (|T^5| = 4.14172169e+00) ==> Suspected discontinuity encountered at r=1.63500113e+00 (|T^5| = 3.65475243e+00) ==> Suspected discontinuity encountered at r=1.64500113e+00 (|T^5| = 3.24537619e+00) ==> Suspected discontinuity encountered at r=1.65500113e+00 (|T^5| = 2.87096504e+00) ==> Suspected discontinuity encountered at r=1.66500113e+00 (|T^5| = 2.53831909e+00) ==> Suspected discontinuity encountered at r=1.67500113e+00 (|T^5| = 2.27464691e+00) ==> Suspected discontinuity encountered at r=1.68500113e+00 (|T^5| = 1.99472499e+00) ==> Suspected discontinuity encountered at r=1.69500113e+00 (|T^5| = 1.77681460e+00) ==> Suspected discontinuity encountered at r=1.70500113e+00 (|T^5| = 1.61346168e+00) ==> Suspected discontinuity encountered at r=1.71500113e+00 (|T^5| = 1.39589734e+00) ==> Suspected discontinuity encountered at r=1.72500113e+00 (|T^5| = 1.24449000e+00) ==> Suspected discontinuity encountered at r=1.73500113e+00 (|T^5| = 1.13074591e+00) ==> Suspected discontinuity encountered at r=1.74500113e+00 (|T^5| = 1.00080775e+00) ----------------------------------------------------------------------------------------------------- DIMER Bi--U ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.43999821e+00 -1.23742085e+00 33 66 none Cutoff separation: 1.22587500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 5.91747860e-04 ** NO ** 2nd-Deriv -3.37762408e-04 ** NO ** 3rd-Deriv 2.20215582e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.72000,12.25875] at 1054 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BiU.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiU.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiU.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiU.dat") ==> Suspected discontinuity encountered at r=1.73999910e+00 (|T^5| = 2.52671946e+00) ==> Suspected discontinuity encountered at r=1.74999910e+00 (|T^5| = 2.26125612e+00) ==> Suspected discontinuity encountered at r=1.75999910e+00 (|T^5| = 2.01668464e+00) ==> Suspected discontinuity encountered at r=1.76999910e+00 (|T^5| = 1.77196964e+00) ==> Suspected discontinuity encountered at r=1.77999910e+00 (|T^5| = 1.63767670e+00) ==> Suspected discontinuity encountered at r=1.78999910e+00 (|T^5| = 1.40564703e+00) ==> Suspected discontinuity encountered at r=1.79999910e+00 (|T^5| = 1.30458957e+00) ==> Suspected discontinuity encountered at r=1.80999910e+00 (|T^5| = 1.14561538e+00) ==> Suspected discontinuity encountered at r=1.81999910e+00 (|T^5| = 1.02508367e+00) ----------------------------------------------------------------------------------------------------- DIMER Bi--V ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.00999984e+00 -2.39032386e+00 34 68 none Cutoff separation: 1.07264000e+01 -1.35481079e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.35481079e-12 yes 1st-Deriv 1.30638451e-03 ** NO ** 2nd-Deriv -8.52183617e-04 ** NO ** 3rd-Deriv 6.35145808e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.50500,10.72640] at 923 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BiV.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiV.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiV.dat") ==> Suspected discontinuity encountered at r=1.52499992e+00 (|T^5| = 1.09817665e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiV.dat") ==> Suspected discontinuity encountered at r=1.52499992e+00 (|T^5| = 1.36848773e+01) ==> Suspected discontinuity encountered at r=1.53499992e+00 (|T^5| = 1.19635366e+01) ==> Suspected discontinuity encountered at r=1.54499992e+00 (|T^5| = 1.05080944e+01) ==> Suspected discontinuity encountered at r=1.55499992e+00 (|T^5| = 9.28901400e+00) ==> Suspected discontinuity encountered at r=1.56499992e+00 (|T^5| = 8.10332819e+00) ==> Suspected discontinuity encountered at r=1.57499992e+00 (|T^5| = 7.20081865e+00) ==> Suspected discontinuity encountered at r=1.58499992e+00 (|T^5| = 6.29258451e+00) ==> Suspected discontinuity encountered at r=1.59499992e+00 (|T^5| = 5.60261097e+00) ==> Suspected discontinuity encountered at r=1.60499992e+00 (|T^5| = 4.90314733e+00) ==> Suspected discontinuity encountered at r=1.61499992e+00 (|T^5| = 4.34896101e+00) ==> Suspected discontinuity encountered at r=1.62499992e+00 (|T^5| = 3.85463652e+00) ==> Suspected discontinuity encountered at r=1.63499992e+00 (|T^5| = 3.39024873e+00) ==> Suspected discontinuity encountered at r=1.64499992e+00 (|T^5| = 3.01436191e+00) ==> Suspected discontinuity encountered at r=1.65499992e+00 (|T^5| = 2.66961916e+00) ==> Suspected discontinuity encountered at r=1.66499992e+00 (|T^5| = 2.37403500e+00) ==> Suspected discontinuity encountered at r=1.67499992e+00 (|T^5| = 2.08348616e+00) ==> Suspected discontinuity encountered at r=1.68499992e+00 (|T^5| = 1.87468559e+00) ==> Suspected discontinuity encountered at r=1.69499992e+00 (|T^5| = 1.65236924e+00) ==> Suspected discontinuity encountered at r=1.70499992e+00 (|T^5| = 1.48778282e+00) ==> Suspected discontinuity encountered at r=1.71499992e+00 (|T^5| = 1.30095532e+00) ==> Suspected discontinuity encountered at r=1.72499992e+00 (|T^5| = 1.16248503e+00) ==> Suspected discontinuity encountered at r=1.73499992e+00 (|T^5| = 1.04252550e+00) ==> Suspected discontinuity encountered at r=1.06949999e+01 (|T^5| = 1.47095656e+01) ----------------------------------------------------------------------------------------------------- DIMER Bi--W ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.09999885e+00 -3.77467030e+00 34 68 none Cutoff separation: 1.10471000e+01 -2.22064424e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.22064424e-12 yes 1st-Deriv 2.00310439e-03 ** NO ** 2nd-Deriv -1.26873652e-03 ** NO ** 3rd-Deriv 9.18157950e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.55000,11.04710] at 950 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BiW.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiW.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiW.dat") ==> Suspected discontinuity encountered at r=1.56999942e+00 (|T^5| = 1.42354656e+00) ==> Suspected discontinuity encountered at r=1.57999942e+00 (|T^5| = 1.26216522e+00) ==> Suspected discontinuity encountered at r=1.58999942e+00 (|T^5| = 1.11989054e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiW.dat") ==> Suspected discontinuity encountered at r=1.56999942e+00 (|T^5| = 1.72057553e+01) ==> Suspected discontinuity encountered at r=1.57999942e+00 (|T^5| = 1.51507418e+01) ==> Suspected discontinuity encountered at r=1.58999942e+00 (|T^5| = 1.33146549e+01) ==> Suspected discontinuity encountered at r=1.59999942e+00 (|T^5| = 1.18002645e+01) ==> Suspected discontinuity encountered at r=1.60999942e+00 (|T^5| = 1.03952125e+01) ==> Suspected discontinuity encountered at r=1.61999942e+00 (|T^5| = 9.22232198e+00) ==> Suspected discontinuity encountered at r=1.62999942e+00 (|T^5| = 8.06921659e+00) ==> Suspected discontinuity encountered at r=1.63999942e+00 (|T^5| = 7.27147046e+00) ==> Suspected discontinuity encountered at r=1.64999942e+00 (|T^5| = 6.32251196e+00) ==> Suspected discontinuity encountered at r=1.65999942e+00 (|T^5| = 5.68174212e+00) ==> Suspected discontinuity encountered at r=1.66999942e+00 (|T^5| = 4.98791749e+00) ==> Suspected discontinuity encountered at r=1.67999942e+00 (|T^5| = 4.47949779e+00) ==> Suspected discontinuity encountered at r=1.68999942e+00 (|T^5| = 3.91709078e+00) ==> Suspected discontinuity encountered at r=1.69999942e+00 (|T^5| = 3.54186038e+00) ==> Suspected discontinuity encountered at r=1.70999942e+00 (|T^5| = 3.14991216e+00) ==> Suspected discontinuity encountered at r=1.71999942e+00 (|T^5| = 2.73883961e+00) ==> Suspected discontinuity encountered at r=1.72999942e+00 (|T^5| = 2.47584925e+00) ==> Suspected discontinuity encountered at r=1.73999942e+00 (|T^5| = 2.24490942e+00) ==> Suspected discontinuity encountered at r=1.74999942e+00 (|T^5| = 1.94058808e+00) ==> Suspected discontinuity encountered at r=1.75999942e+00 (|T^5| = 1.77747493e+00) ==> Suspected discontinuity encountered at r=1.76999942e+00 (|T^5| = 1.56215108e+00) ==> Suspected discontinuity encountered at r=1.77999942e+00 (|T^5| = 1.40577067e+00) ==> Suspected discontinuity encountered at r=1.78999942e+00 (|T^5| = 1.25991401e+00) ==> Suspected discontinuity encountered at r=1.79999942e+00 (|T^5| = 1.11778106e+00) ==> Suspected discontinuity encountered at r=1.80999942e+00 (|T^5| = 1.00718591e+00) ----------------------------------------------------------------------------------------------------- DIMER Bi--Xe ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.88000190e+00 -2.22681309e-01 34 68 none Cutoff separation: 1.02631350e+01 -8.78763289e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -8.78763289e-13 yes 1st-Deriv 1.27196007e-04 ** NO ** 2nd-Deriv -8.67180660e-05 ** NO ** 3rd-Deriv 6.75497543e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.44000,10.26313] at 883 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BiXe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiXe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiXe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiXe.dat") ==> Suspected discontinuity encountered at r=1.46000095e+00 (|T^5| = 1.78376295e+00) ==> Suspected discontinuity encountered at r=1.47000095e+00 (|T^5| = 1.55900061e+00) ==> Suspected discontinuity encountered at r=1.48000095e+00 (|T^5| = 1.35784555e+00) ==> Suspected discontinuity encountered at r=1.49000095e+00 (|T^5| = 1.19083736e+00) ==> Suspected discontinuity encountered at r=1.50000095e+00 (|T^5| = 1.03871801e+00) ==> Suspected discontinuity encountered at r=1.02300009e+01 (|T^5| = 1.32792801e+00) ----------------------------------------------------------------------------------------------------- DIMER Bi--Y ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.38000262e+00 -2.39347417e+00 33 66 none Cutoff separation: 1.20449500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.16490150e-03 ** NO ** 2nd-Deriv -6.76718304e-04 ** NO ** 3rd-Deriv 4.49019549e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.69000,12.04495] at 1036 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BiY.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiY.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiY.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiY.dat") ==> Suspected discontinuity encountered at r=1.71000131e+00 (|T^5| = 5.70956350e+00) ==> Suspected discontinuity encountered at r=1.72000131e+00 (|T^5| = 4.83616313e+00) ==> Suspected discontinuity encountered at r=1.73000131e+00 (|T^5| = 4.50195349e+00) ==> Suspected discontinuity encountered at r=1.74000131e+00 (|T^5| = 3.95118211e+00) ==> Suspected discontinuity encountered at r=1.75000131e+00 (|T^5| = 3.52808276e+00) ==> Suspected discontinuity encountered at r=1.76000131e+00 (|T^5| = 3.15132787e+00) ==> Suspected discontinuity encountered at r=1.77000131e+00 (|T^5| = 2.81413202e+00) ==> Suspected discontinuity encountered at r=1.78000131e+00 (|T^5| = 2.51322253e+00) ==> Suspected discontinuity encountered at r=1.79000131e+00 (|T^5| = 2.24220904e+00) ==> Suspected discontinuity encountered at r=1.80000131e+00 (|T^5| = 2.02767967e+00) ==> Suspected discontinuity encountered at r=1.81000131e+00 (|T^5| = 1.78061532e+00) ==> Suspected discontinuity encountered at r=1.82000131e+00 (|T^5| = 1.62837930e+00) ==> Suspected discontinuity encountered at r=1.83000131e+00 (|T^5| = 1.43819322e+00) ==> Suspected discontinuity encountered at r=1.84000131e+00 (|T^5| = 1.30407660e+00) ==> Suspected discontinuity encountered at r=1.85000131e+00 (|T^5| = 1.15538130e+00) ==> Suspected discontinuity encountered at r=1.86000131e+00 (|T^5| = 1.05644551e+00) ----------------------------------------------------------------------------------------------------- DIMER Bi--Yb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.34999921e+00 -5.20272652e-01 33 66 none Cutoff separation: 1.19380000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.55488526e-04 ** NO ** 2nd-Deriv -1.49750838e-04 ** NO ** 3rd-Deriv 1.00248542e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.67500,11.93800] at 1027 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BiYb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiYb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiYb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiYb.dat") ==> Suspected discontinuity encountered at r=1.69499960e+00 (|T^5| = 1.30531860e+00) ==> Suspected discontinuity encountered at r=1.70499960e+00 (|T^5| = 1.17603060e+00) ==> Suspected discontinuity encountered at r=1.71499960e+00 (|T^5| = 1.01221405e+00) ==> Suspected discontinuity encountered at r=1.19049996e+01 (|T^5| = 3.34105183e+00) ----------------------------------------------------------------------------------------------------- DIMER Bi--Zn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.69999827e+00 -6.30565805e-01 32 64 none Cutoff separation: 9.62168499e+00 -2.35199642e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -2.35199642e-12 yes 1st-Deriv 3.84190614e-04 ** NO ** 2nd-Deriv -2.79390582e-04 ** NO ** 3rd-Deriv 2.32142619e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.35000,9.62168] at 828 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BiZn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiZn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiZn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiZn.dat") ==> Suspected discontinuity encountered at r=1.36999914e+00 (|T^5| = 8.28693827e+00) ==> Suspected discontinuity encountered at r=1.37999914e+00 (|T^5| = 7.16603281e+00) ==> Suspected discontinuity encountered at r=1.38999914e+00 (|T^5| = 6.19307846e+00) ==> Suspected discontinuity encountered at r=1.39999914e+00 (|T^5| = 5.38157250e+00) ==> Suspected discontinuity encountered at r=1.40999914e+00 (|T^5| = 4.66162178e+00) ==> Suspected discontinuity encountered at r=1.41999914e+00 (|T^5| = 4.05430666e+00) ==> Suspected discontinuity encountered at r=1.42999914e+00 (|T^5| = 3.51756587e+00) ==> Suspected discontinuity encountered at r=1.43999914e+00 (|T^5| = 3.06814412e+00) ==> Suspected discontinuity encountered at r=1.44999914e+00 (|T^5| = 2.67104452e+00) ==> Suspected discontinuity encountered at r=1.45999914e+00 (|T^5| = 2.32312664e+00) ==> Suspected discontinuity encountered at r=1.46999914e+00 (|T^5| = 2.03750616e+00) ==> Suspected discontinuity encountered at r=1.47999914e+00 (|T^5| = 1.76961570e+00) ==> Suspected discontinuity encountered at r=1.48999914e+00 (|T^5| = 1.55449033e+00) ==> Suspected discontinuity encountered at r=1.49999914e+00 (|T^5| = 1.35720544e+00) ==> Suspected discontinuity encountered at r=1.50999914e+00 (|T^5| = 1.18906678e+00) ==> Suspected discontinuity encountered at r=1.51999914e+00 (|T^5| = 1.04187694e+00) ==> Suspected discontinuity encountered at r=9.58999914e+00 (|T^5| = 5.89424764e+00) ----------------------------------------------------------------------------------------------------- DIMER Bi--Zr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.23000240e+00 -2.51702105e+00 34 68 none Cutoff separation: 1.15104000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.28193010e-03 ** NO ** 2nd-Deriv -7.79287085e-04 ** NO ** 3rd-Deriv 5.41184421e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.61500,11.51040] at 990 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BiZr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BiZr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BiZr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BiZr.dat") ==> Suspected discontinuity encountered at r=1.63500120e+00 (|T^5| = 8.35129188e+00) ==> Suspected discontinuity encountered at r=1.64500120e+00 (|T^5| = 7.38782184e+00) ==> Suspected discontinuity encountered at r=1.65500120e+00 (|T^5| = 6.58692082e+00) ==> Suspected discontinuity encountered at r=1.66500120e+00 (|T^5| = 5.76717378e+00) ==> Suspected discontinuity encountered at r=1.67500120e+00 (|T^5| = 5.19604267e+00) ==> Suspected discontinuity encountered at r=1.68500120e+00 (|T^5| = 4.54801937e+00) ==> Suspected discontinuity encountered at r=1.69500120e+00 (|T^5| = 4.07196543e+00) ==> Suspected discontinuity encountered at r=1.70500120e+00 (|T^5| = 3.66273737e+00) ==> Suspected discontinuity encountered at r=1.71500120e+00 (|T^5| = 3.19524345e+00) ==> Suspected discontinuity encountered at r=1.72500120e+00 (|T^5| = 2.83522779e+00) ==> Suspected discontinuity encountered at r=1.73500120e+00 (|T^5| = 2.59091978e+00) ==> Suspected discontinuity encountered at r=1.74500120e+00 (|T^5| = 2.26579990e+00) ==> Suspected discontinuity encountered at r=1.75500120e+00 (|T^5| = 2.03926922e+00) ==> Suspected discontinuity encountered at r=1.76500120e+00 (|T^5| = 1.80534763e+00) ==> Suspected discontinuity encountered at r=1.77500120e+00 (|T^5| = 1.63586104e+00) ==> Suspected discontinuity encountered at r=1.78500120e+00 (|T^5| = 1.43789578e+00) ==> Suspected discontinuity encountered at r=1.79500120e+00 (|T^5| = 1.30131283e+00) ==> Suspected discontinuity encountered at r=1.80500120e+00 (|T^5| = 1.15710698e+00) ==> Suspected discontinuity encountered at r=1.81500120e+00 (|T^5| = 1.05080245e+00) ----------------------------------------------------------------------------------------------------- DIMER Bk--Br ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.88000190e+00 -1.57420776e+00 34 68 none Cutoff separation: 1.02631650e+01 -4.08067222e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -4.08067222e-12 yes 1st-Deriv 8.99172202e-04 ** NO ** 2nd-Deriv -6.13024328e-04 ** NO ** 3rd-Deriv 4.77518983e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.44000,10.26316] at 883 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BkBr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BkBr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BkBr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BkBr.dat") ==> Suspected discontinuity encountered at r=1.46000095e+00 (|T^5| = 1.26309750e+01) ==> Suspected discontinuity encountered at r=1.47000095e+00 (|T^5| = 1.09816901e+01) ==> Suspected discontinuity encountered at r=1.48000095e+00 (|T^5| = 9.64036721e+00) ==> Suspected discontinuity encountered at r=1.49000095e+00 (|T^5| = 8.37988706e+00) ==> Suspected discontinuity encountered at r=1.50000095e+00 (|T^5| = 7.37449453e+00) ==> Suspected discontinuity encountered at r=1.51000095e+00 (|T^5| = 6.43890959e+00) ==> Suspected discontinuity encountered at r=1.52000095e+00 (|T^5| = 5.64609239e+00) ==> Suspected discontinuity encountered at r=1.53000095e+00 (|T^5| = 4.95266559e+00) ==> Suspected discontinuity encountered at r=1.54000095e+00 (|T^5| = 4.35585364e+00) ==> Suspected discontinuity encountered at r=1.55000095e+00 (|T^5| = 3.82633393e+00) ==> Suspected discontinuity encountered at r=1.56000095e+00 (|T^5| = 3.36080469e+00) ==> Suspected discontinuity encountered at r=1.57000095e+00 (|T^5| = 2.96171883e+00) ==> Suspected discontinuity encountered at r=1.58000095e+00 (|T^5| = 2.61001290e+00) ==> Suspected discontinuity encountered at r=1.59000095e+00 (|T^5| = 2.30206363e+00) ==> Suspected discontinuity encountered at r=1.60000095e+00 (|T^5| = 2.02708568e+00) ==> Suspected discontinuity encountered at r=1.61000095e+00 (|T^5| = 1.79574873e+00) ==> Suspected discontinuity encountered at r=1.62000095e+00 (|T^5| = 1.58200883e+00) ==> Suspected discontinuity encountered at r=1.63000095e+00 (|T^5| = 1.40401579e+00) ==> Suspected discontinuity encountered at r=1.64000095e+00 (|T^5| = 1.23891002e+00) ==> Suspected discontinuity encountered at r=1.65000095e+00 (|T^5| = 1.09746760e+00) ==> Suspected discontinuity encountered at r=1.02300010e+01 (|T^5| = 9.00690957e+00) ----------------------------------------------------------------------------------------------------- DIMER Bk--C ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.44000239e+00 -2.83017438e+00 32 64 none Cutoff separation: 8.69518001e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.90808509e-03 ** NO ** 2nd-Deriv -1.53548555e-03 ** NO ** 3rd-Deriv 1.41084662e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.22000,8.69518] at 748 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BkC.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BkC.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BkC.dat") ==> Suspected discontinuity encountered at r=1.24000119e+00 (|T^5| = 5.26719396e+00) ==> Suspected discontinuity encountered at r=1.25000119e+00 (|T^5| = 4.52382543e+00) ==> Suspected discontinuity encountered at r=1.26000119e+00 (|T^5| = 3.89017229e+00) ==> Suspected discontinuity encountered at r=1.27000119e+00 (|T^5| = 3.34914754e+00) ==> Suspected discontinuity encountered at r=1.28000119e+00 (|T^5| = 2.88683350e+00) ==> Suspected discontinuity encountered at r=1.29000119e+00 (|T^5| = 2.49113630e+00) ==> Suspected discontinuity encountered at r=1.30000119e+00 (|T^5| = 2.15211837e+00) ==> Suspected discontinuity encountered at r=1.31000119e+00 (|T^5| = 1.86136064e+00) ==> Suspected discontinuity encountered at r=1.32000119e+00 (|T^5| = 1.61159733e+00) ==> Suspected discontinuity encountered at r=1.33000119e+00 (|T^5| = 1.39688473e+00) ==> Suspected discontinuity encountered at r=1.34000119e+00 (|T^5| = 1.21207495e+00) ==> Suspected discontinuity encountered at r=1.35000119e+00 (|T^5| = 1.05279666e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BkC.dat") ==> Suspected discontinuity encountered at r=1.24000119e+00 (|T^5| = 8.04643481e+01) ==> Suspected discontinuity encountered at r=1.25000119e+00 (|T^5| = 6.85247091e+01) ==> Suspected discontinuity encountered at r=1.26000119e+00 (|T^5| = 5.85024668e+01) ==> Suspected discontinuity encountered at r=1.27000119e+00 (|T^5| = 4.99392657e+01) ==> Suspected discontinuity encountered at r=1.28000119e+00 (|T^5| = 4.27130877e+01) ==> Suspected discontinuity encountered at r=1.29000119e+00 (|T^5| = 3.66004171e+01) ==> Suspected discontinuity encountered at r=1.30000119e+00 (|T^5| = 3.13494647e+01) ==> Suspected discontinuity encountered at r=1.31000119e+00 (|T^5| = 2.69185461e+01) ==> Suspected discontinuity encountered at r=1.32000119e+00 (|T^5| = 2.31377602e+01) ==> Suspected discontinuity encountered at r=1.33000119e+00 (|T^5| = 1.98897426e+01) ==> Suspected discontinuity encountered at r=1.34000119e+00 (|T^5| = 1.71407310e+01) ==> Suspected discontinuity encountered at r=1.35000119e+00 (|T^5| = 1.47818470e+01) ==> Suspected discontinuity encountered at r=1.36000119e+00 (|T^5| = 1.27487234e+01) ==> Suspected discontinuity encountered at r=1.37000119e+00 (|T^5| = 1.10192226e+01) ==> Suspected discontinuity encountered at r=1.38000119e+00 (|T^5| = 9.53888588e+00) ==> Suspected discontinuity encountered at r=1.39000119e+00 (|T^5| = 8.24974695e+00) ==> Suspected discontinuity encountered at r=1.40000119e+00 (|T^5| = 7.15297150e+00) ==> Suspected discontinuity encountered at r=1.41000119e+00 (|T^5| = 6.21099237e+00) ==> Suspected discontinuity encountered at r=1.42000119e+00 (|T^5| = 5.39130777e+00) ==> Suspected discontinuity encountered at r=1.43000119e+00 (|T^5| = 4.68546729e+00) ==> Suspected discontinuity encountered at r=1.44000119e+00 (|T^5| = 4.07891313e+00) ==> Suspected discontinuity encountered at r=1.45000119e+00 (|T^5| = 3.55463344e+00) ==> Suspected discontinuity encountered at r=1.46000119e+00 (|T^5| = 3.09642878e+00) ==> Suspected discontinuity encountered at r=1.47000119e+00 (|T^5| = 2.70311146e+00) ==> Suspected discontinuity encountered at r=1.48000119e+00 (|T^5| = 2.36215677e+00) ==> Suspected discontinuity encountered at r=1.49000119e+00 (|T^5| = 2.06433539e+00) ==> Suspected discontinuity encountered at r=1.50000119e+00 (|T^5| = 1.80702849e+00) ==> Suspected discontinuity encountered at r=1.51000119e+00 (|T^5| = 1.57995376e+00) ==> Suspected discontinuity encountered at r=1.52000119e+00 (|T^5| = 1.39010967e+00) ==> Suspected discontinuity encountered at r=1.53000119e+00 (|T^5| = 1.21508475e+00) ==> Suspected discontinuity encountered at r=1.54000119e+00 (|T^5| = 1.06822421e+00) ----------------------------------------------------------------------------------------------------- DIMER Bk--Ca ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.43999822e+00 -4.08470414e-01 33 66 none Cutoff separation: 1.22588000e+01 -4.56874122e-14 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -4.56874122e-14 yes 1st-Deriv 1.95329367e-04 ** NO ** 2nd-Deriv -1.11489953e-04 ** NO ** 3rd-Deriv 7.27079697e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.72000,12.25880] at 1054 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BkCa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BkCa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BkCa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BkCa.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Bk--Cd ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.12000112e+00 -2.17865016e-01 33 66 none Cutoff separation: 1.11184500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.14868110e-04 ** NO ** 2nd-Deriv -7.22908927e-05 ** NO ** 3rd-Deriv 5.19630175e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.56000,11.11845] at 956 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BkCd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BkCd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BkCd.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BkCd.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Bk--Ce ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.72000198e+00 -1.79776461e+00 35 70 none Cutoff separation: 1.32566000e+01 -4.20418604e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -4.20418604e-12 yes 1st-Deriv 7.94987218e-04 ** NO ** 2nd-Deriv -4.19608371e-04 ** NO ** 3rd-Deriv 2.53049937e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.86000,13.25660] at 1140 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BkCe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BkCe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BkCe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BkCe.dat") ==> Suspected discontinuity encountered at r=1.88000099e+00 (|T^5| = 2.03916094e+00) ==> Suspected discontinuity encountered at r=1.89000099e+00 (|T^5| = 1.77709184e+00) ==> Suspected discontinuity encountered at r=1.90000099e+00 (|T^5| = 1.62685882e+00) ==> Suspected discontinuity encountered at r=1.91000099e+00 (|T^5| = 1.46650200e+00) ==> Suspected discontinuity encountered at r=1.92000099e+00 (|T^5| = 1.31698373e+00) ==> Suspected discontinuity encountered at r=1.93000099e+00 (|T^5| = 1.18930869e+00) ==> Suspected discontinuity encountered at r=1.94000099e+00 (|T^5| = 1.06107462e+00) ----------------------------------------------------------------------------------------------------- DIMER Bk--Cf ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.36000034e+00 -8.83736138e-01 33 66 none Cutoff separation: 1.19737000e+01 -2.28422999e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.28422999e-12 yes 1st-Deriv 4.32666521e-04 ** NO ** 2nd-Deriv -2.52837257e-04 ** NO ** 3rd-Deriv 1.68813405e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.68000,11.97370] at 1030 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BkCf.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BkCf.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BkCf.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BkCf.dat") ==> Suspected discontinuity encountered at r=1.70000017e+00 (|T^5| = 2.16319774e+00) ==> Suspected discontinuity encountered at r=1.71000017e+00 (|T^5| = 1.95748542e+00) ==> Suspected discontinuity encountered at r=1.72000017e+00 (|T^5| = 1.66634939e+00) ==> Suspected discontinuity encountered at r=1.73000017e+00 (|T^5| = 1.54831813e+00) ==> Suspected discontinuity encountered at r=1.74000017e+00 (|T^5| = 1.35252546e+00) ==> Suspected discontinuity encountered at r=1.75000017e+00 (|T^5| = 1.22367161e+00) ==> Suspected discontinuity encountered at r=1.76000017e+00 (|T^5| = 1.07377249e+00) ==> Suspected discontinuity encountered at r=1.19400002e+01 (|T^5| = 2.06182884e+00) ----------------------------------------------------------------------------------------------------- DIMER Bk--Cl ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.69999827e+00 -2.37441943e+00 32 64 none Cutoff separation: 9.62171500e+00 -1.54685900e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.54685900e-12 yes 1st-Deriv 1.44665272e-03 ** NO ** 2nd-Deriv -1.05202958e-03 ** NO ** 3rd-Deriv 8.74117281e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.35000,9.62171] at 828 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BkCl.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BkCl.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BkCl.dat") ==> Suspected discontinuity encountered at r=1.36999914e+00 (|T^5| = 2.25467890e+00) ==> Suspected discontinuity encountered at r=1.37999914e+00 (|T^5| = 1.96445277e+00) ==> Suspected discontinuity encountered at r=1.38999914e+00 (|T^5| = 1.71331885e+00) ==> Suspected discontinuity encountered at r=1.39999914e+00 (|T^5| = 1.49572224e+00) ==> Suspected discontinuity encountered at r=1.40999914e+00 (|T^5| = 1.30703878e+00) ==> Suspected discontinuity encountered at r=1.41999914e+00 (|T^5| = 1.14323939e+00) ==> Suspected discontinuity encountered at r=1.42999914e+00 (|T^5| = 1.00087285e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BkCl.dat") ==> Suspected discontinuity encountered at r=1.36999914e+00 (|T^5| = 3.12030355e+01) ==> Suspected discontinuity encountered at r=1.37999914e+00 (|T^5| = 2.69861263e+01) ==> Suspected discontinuity encountered at r=1.38999914e+00 (|T^5| = 2.33186479e+01) ==> Suspected discontinuity encountered at r=1.39999914e+00 (|T^5| = 2.02665986e+01) ==> Suspected discontinuity encountered at r=1.40999914e+00 (|T^5| = 1.75502252e+01) ==> Suspected discontinuity encountered at r=1.41999914e+00 (|T^5| = 1.52692812e+01) ==> Suspected discontinuity encountered at r=1.42999914e+00 (|T^5| = 1.32456245e+01) ==> Suspected discontinuity encountered at r=1.43999914e+00 (|T^5| = 1.15511304e+01) ==> Suspected discontinuity encountered at r=1.44999914e+00 (|T^5| = 1.00599621e+01) ==> Suspected discontinuity encountered at r=1.45999914e+00 (|T^5| = 8.74616583e+00) ==> Suspected discontinuity encountered at r=1.46999914e+00 (|T^5| = 7.67455081e+00) ==> Suspected discontinuity encountered at r=1.47999914e+00 (|T^5| = 6.66069977e+00) ==> Suspected discontinuity encountered at r=1.48999914e+00 (|T^5| = 5.85616509e+00) ==> Suspected discontinuity encountered at r=1.49999914e+00 (|T^5| = 5.10818240e+00) ==> Suspected discontinuity encountered at r=1.50999914e+00 (|T^5| = 4.48020209e+00) ==> Suspected discontinuity encountered at r=1.51999914e+00 (|T^5| = 3.92022294e+00) ==> Suspected discontinuity encountered at r=1.52999914e+00 (|T^5| = 3.45058473e+00) ==> Suspected discontinuity encountered at r=1.53999914e+00 (|T^5| = 3.02125223e+00) ==> Suspected discontinuity encountered at r=1.54999914e+00 (|T^5| = 2.65925245e+00) ==> Suspected discontinuity encountered at r=1.55999914e+00 (|T^5| = 2.33639150e+00) ==> Suspected discontinuity encountered at r=1.56999914e+00 (|T^5| = 2.05917228e+00) ==> Suspected discontinuity encountered at r=1.57999914e+00 (|T^5| = 1.81489546e+00) ==> Suspected discontinuity encountered at r=1.58999914e+00 (|T^5| = 1.59722525e+00) ==> Suspected discontinuity encountered at r=1.59999914e+00 (|T^5| = 1.41014573e+00) ==> Suspected discontinuity encountered at r=1.60999914e+00 (|T^5| = 1.24712220e+00) ==> Suspected discontinuity encountered at r=1.61999914e+00 (|T^5| = 1.10060572e+00) ==> Suspected discontinuity encountered at r=9.58999914e+00 (|T^5| = 2.25904881e+01) ----------------------------------------------------------------------------------------------------- DIMER Bk--Cm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.37000148e+00 -1.54150490e+00 33 66 none Cutoff separation: 1.20093500e+01 -9.91147702e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -9.91147702e-13 yes 1st-Deriv 7.52458058e-04 ** NO ** 2nd-Deriv -4.38408480e-04 ** NO ** 3rd-Deriv 2.91845961e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.68500,12.00935] at 1033 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BkCm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BkCm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BkCm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BkCm.dat") ==> Suspected discontinuity encountered at r=1.70500074e+00 (|T^5| = 3.75843654e+00) ==> Suspected discontinuity encountered at r=1.71500074e+00 (|T^5| = 3.22280133e+00) ==> Suspected discontinuity encountered at r=1.72500074e+00 (|T^5| = 2.93147531e+00) ==> Suspected discontinuity encountered at r=1.73500074e+00 (|T^5| = 2.61181770e+00) ==> Suspected discontinuity encountered at r=1.74500074e+00 (|T^5| = 2.31665608e+00) ==> Suspected discontinuity encountered at r=1.75500074e+00 (|T^5| = 2.08207836e+00) ==> Suspected discontinuity encountered at r=1.76500074e+00 (|T^5| = 1.83535370e+00) ==> Suspected discontinuity encountered at r=1.77500074e+00 (|T^5| = 1.66900562e+00) ==> Suspected discontinuity encountered at r=1.78500074e+00 (|T^5| = 1.46753228e+00) ==> Suspected discontinuity encountered at r=1.79500074e+00 (|T^5| = 1.32447297e+00) ==> Suspected discontinuity encountered at r=1.80500074e+00 (|T^5| = 1.18492025e+00) ==> Suspected discontinuity encountered at r=1.81500074e+00 (|T^5| = 1.05221027e+00) ----------------------------------------------------------------------------------------------------- DIMER Bk--Cn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.89999856e+00 -2.26712590e-01 34 68 none Cutoff separation: 1.03344350e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.28602167e-04 ** NO ** 2nd-Deriv -8.70791711e-05 ** NO ** 3rd-Deriv 6.73263790e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.45000,10.33444] at 889 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BkCn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BkCn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BkCn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BkCn.dat") ==> Suspected discontinuity encountered at r=1.46999928e+00 (|T^5| = 1.72070575e+00) ==> Suspected discontinuity encountered at r=1.47999928e+00 (|T^5| = 1.50628988e+00) ==> Suspected discontinuity encountered at r=1.48999928e+00 (|T^5| = 1.31515921e+00) ==> Suspected discontinuity encountered at r=1.49999928e+00 (|T^5| = 1.15071725e+00) ==> Suspected discontinuity encountered at r=1.50999928e+00 (|T^5| = 1.00775985e+00) ----------------------------------------------------------------------------------------------------- DIMER Bk--Co ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.93999749e+00 -1.26757088e+00 34 68 none Cutoff separation: 1.04769800e+01 -1.43433290e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.43433290e-12 yes 1st-Deriv 7.09242198e-04 ** NO ** 2nd-Deriv -4.73668608e-04 ** NO ** 3rd-Deriv 3.61437102e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.47000,10.47698] at 901 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BkCo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BkCo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BkCo.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BkCo.dat") ==> Suspected discontinuity encountered at r=1.48999875e+00 (|T^5| = 8.66059076e+00) ==> Suspected discontinuity encountered at r=1.49999875e+00 (|T^5| = 7.58960950e+00) ==> Suspected discontinuity encountered at r=1.50999875e+00 (|T^5| = 6.65036082e+00) ==> Suspected discontinuity encountered at r=1.51999875e+00 (|T^5| = 5.82125551e+00) ==> Suspected discontinuity encountered at r=1.52999875e+00 (|T^5| = 5.10601052e+00) ==> Suspected discontinuity encountered at r=1.53999875e+00 (|T^5| = 4.50004386e+00) ==> Suspected discontinuity encountered at r=1.54999875e+00 (|T^5| = 3.93311425e+00) ==> Suspected discontinuity encountered at r=1.55999875e+00 (|T^5| = 3.47616033e+00) ==> Suspected discontinuity encountered at r=1.56999875e+00 (|T^5| = 3.05388353e+00) ==> Suspected discontinuity encountered at r=1.57999875e+00 (|T^5| = 2.68650842e+00) ==> Suspected discontinuity encountered at r=1.58999875e+00 (|T^5| = 2.38236514e+00) ==> Suspected discontinuity encountered at r=1.59999875e+00 (|T^5| = 2.08303398e+00) ==> Suspected discontinuity encountered at r=1.60999875e+00 (|T^5| = 1.85837225e+00) ==> Suspected discontinuity encountered at r=1.61999875e+00 (|T^5| = 1.62460670e+00) ==> Suspected discontinuity encountered at r=1.62999875e+00 (|T^5| = 1.45547347e+00) ==> Suspected discontinuity encountered at r=1.63999875e+00 (|T^5| = 1.27206926e+00) ==> Suspected discontinuity encountered at r=1.64999875e+00 (|T^5| = 1.13863895e+00) ----------------------------------------------------------------------------------------------------- DIMER Bk--Cr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.07000105e+00 -1.39016633e+00 34 68 none Cutoff separation: 1.09402450e+01 -1.60036350e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.60036350e-12 yes 1st-Deriv 7.44906786e-04 ** NO ** 2nd-Deriv -4.76421149e-04 ** NO ** 3rd-Deriv 3.48143449e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.53500,10.94024] at 941 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BkCr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BkCr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BkCr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BkCr.dat") ==> Suspected discontinuity encountered at r=1.55500052e+00 (|T^5| = 6.81080424e+00) ==> Suspected discontinuity encountered at r=1.56500052e+00 (|T^5| = 6.01694851e+00) ==> Suspected discontinuity encountered at r=1.57500052e+00 (|T^5| = 5.26970828e+00) ==> Suspected discontinuity encountered at r=1.58500052e+00 (|T^5| = 4.66047571e+00) ==> Suspected discontinuity encountered at r=1.59500052e+00 (|T^5| = 4.11973465e+00) ==> Suspected discontinuity encountered at r=1.60500052e+00 (|T^5| = 3.61478671e+00) ==> Suspected discontinuity encountered at r=1.61500052e+00 (|T^5| = 3.21337632e+00) ==> Suspected discontinuity encountered at r=1.62500052e+00 (|T^5| = 2.82449989e+00) ==> Suspected discontinuity encountered at r=1.63500052e+00 (|T^5| = 2.52049307e+00) ==> Suspected discontinuity encountered at r=1.64500052e+00 (|T^5| = 2.20626179e+00) ==> Suspected discontinuity encountered at r=1.65500052e+00 (|T^5| = 1.97082512e+00) ==> Suspected discontinuity encountered at r=1.66500052e+00 (|T^5| = 1.75149131e+00) ==> Suspected discontinuity encountered at r=1.67500052e+00 (|T^5| = 1.53682507e+00) ==> Suspected discontinuity encountered at r=1.68500052e+00 (|T^5| = 1.38244624e+00) ==> Suspected discontinuity encountered at r=1.69500052e+00 (|T^5| = 1.21174303e+00) ==> Suspected discontinuity encountered at r=1.70500052e+00 (|T^5| = 1.10208072e+00) ----------------------------------------------------------------------------------------------------- DIMER Bk--Cs ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.12000256e+00 -7.23837406e-01 34 68 none Cutoff separation: 1.46820000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.89016490e-04 ** NO ** 2nd-Deriv -1.37740622e-04 ** NO ** 3rd-Deriv 7.49735585e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [2.06000,14.68200] at 1263 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BkCs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BkCs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BkCs.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BkCs.dat") ==> Suspected discontinuity encountered at r=1.46500013e+01 (|T^5| = 3.32661879e+00) ----------------------------------------------------------------------------------------------------- DIMER Bk--Cu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.99999871e+00 -1.60349227e+00 34 68 none Cutoff separation: 1.06907950e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 8.79258301e-04 ** NO ** 2nd-Deriv -5.75485683e-04 ** NO ** 3rd-Deriv 4.30215864e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.50000,10.69080] at 920 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BkCu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BkCu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BkCu.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BkCu.dat") ==> Suspected discontinuity encountered at r=1.51999935e+00 (|T^5| = 9.43056281e+00) ==> Suspected discontinuity encountered at r=1.52999935e+00 (|T^5| = 8.22041278e+00) ==> Suspected discontinuity encountered at r=1.53999935e+00 (|T^5| = 7.23157645e+00) ==> Suspected discontinuity encountered at r=1.54999935e+00 (|T^5| = 6.37268941e+00) ==> Suspected discontinuity encountered at r=1.55999935e+00 (|T^5| = 5.59113866e+00) ==> Suspected discontinuity encountered at r=1.56999935e+00 (|T^5| = 4.90693597e+00) ==> Suspected discontinuity encountered at r=1.57999935e+00 (|T^5| = 4.37167663e+00) ==> Suspected discontinuity encountered at r=1.58999935e+00 (|T^5| = 3.79237151e+00) ==> Suspected discontinuity encountered at r=1.59999935e+00 (|T^5| = 3.40096701e+00) ==> Suspected discontinuity encountered at r=1.60999935e+00 (|T^5| = 2.95976091e+00) ==> Suspected discontinuity encountered at r=1.61999935e+00 (|T^5| = 2.65535048e+00) ==> Suspected discontinuity encountered at r=1.62999935e+00 (|T^5| = 2.31510644e+00) ==> Suspected discontinuity encountered at r=1.63999935e+00 (|T^5| = 2.06943490e+00) ==> Suspected discontinuity encountered at r=1.64999935e+00 (|T^5| = 1.82487243e+00) ==> Suspected discontinuity encountered at r=1.65999935e+00 (|T^5| = 1.62309286e+00) ==> Suspected discontinuity encountered at r=1.66999935e+00 (|T^5| = 1.43251846e+00) ==> Suspected discontinuity encountered at r=1.67999935e+00 (|T^5| = 1.27583592e+00) ==> Suspected discontinuity encountered at r=1.68999935e+00 (|T^5| = 1.13460595e+00) ==> Suspected discontinuity encountered at r=1.69999935e+00 (|T^5| = 1.00118293e+00) ==> Suspected discontinuity encountered at r=1.06599994e+01 (|T^5| = 5.63589807e+00) ----------------------------------------------------------------------------------------------------- DIMER Bk--Db ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.17000120e+00 -2.12861382e+00 33 67 none Cutoff separation: 1.12966000e+01 -4.09807171e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -4.09807171e-13 yes 1st-Deriv 1.10461905e-03 ** NO ** 2nd-Deriv -6.84196622e-04 ** NO ** 3rd-Deriv 4.84202925e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.58500,11.29660] at 972 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BkDb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BkDb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BkDb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BkDb.dat") ==> Suspected discontinuity encountered at r=1.60500060e+00 (|T^5| = 8.15246019e+00) ==> Suspected discontinuity encountered at r=1.61500060e+00 (|T^5| = 7.23791397e+00) ==> Suspected discontinuity encountered at r=1.62500060e+00 (|T^5| = 6.34859757e+00) ==> Suspected discontinuity encountered at r=1.63500060e+00 (|T^5| = 5.64957803e+00) ==> Suspected discontinuity encountered at r=1.64500060e+00 (|T^5| = 4.99524265e+00) ==> Suspected discontinuity encountered at r=1.65500060e+00 (|T^5| = 4.42305451e+00) ==> Suspected discontinuity encountered at r=1.66500060e+00 (|T^5| = 3.92767532e+00) ==> Suspected discontinuity encountered at r=1.67500060e+00 (|T^5| = 3.47743362e+00) ==> Suspected discontinuity encountered at r=1.68500060e+00 (|T^5| = 3.09202664e+00) ==> Suspected discontinuity encountered at r=1.69500060e+00 (|T^5| = 2.73821765e+00) ==> Suspected discontinuity encountered at r=1.70500060e+00 (|T^5| = 2.48372618e+00) ==> Suspected discontinuity encountered at r=1.71500060e+00 (|T^5| = 2.14088774e+00) ==> Suspected discontinuity encountered at r=1.72500060e+00 (|T^5| = 1.93629044e+00) ==> Suspected discontinuity encountered at r=1.73500060e+00 (|T^5| = 1.72611992e+00) ==> Suspected discontinuity encountered at r=1.74500060e+00 (|T^5| = 1.55401323e+00) ==> Suspected discontinuity encountered at r=1.75500060e+00 (|T^5| = 1.34767178e+00) ==> Suspected discontinuity encountered at r=1.76500060e+00 (|T^5| = 1.25393906e+00) ==> Suspected discontinuity encountered at r=1.77500060e+00 (|T^5| = 1.07369303e+00) ==> Suspected discontinuity encountered at r=1.12650006e+01 (|T^5| = 1.34218571e+01) ----------------------------------------------------------------------------------------------------- DIMER Bk--Ds ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.95999977e+00 -1.88517859e+00 34 68 none Cutoff separation: 1.05482500e+01 -3.71555716e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -3.71555716e-12 yes 1st-Deriv 1.04769053e-03 ** NO ** 2nd-Deriv -6.94974312e-04 ** NO ** 3rd-Deriv 5.26723362e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.48000,10.54825] at 907 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BkDs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BkDs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BkDs.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BkDs.dat") ==> Suspected discontinuity encountered at r=1.49999988e+00 (|T^5| = 1.22242725e+01) ==> Suspected discontinuity encountered at r=1.50999988e+00 (|T^5| = 1.07370825e+01) ==> Suspected discontinuity encountered at r=1.51999988e+00 (|T^5| = 9.37635155e+00) ==> Suspected discontinuity encountered at r=1.52999988e+00 (|T^5| = 8.27310674e+00) ==> Suspected discontinuity encountered at r=1.53999988e+00 (|T^5| = 7.21091936e+00) ==> Suspected discontinuity encountered at r=1.54999988e+00 (|T^5| = 6.38991637e+00) ==> Suspected discontinuity encountered at r=1.55999988e+00 (|T^5| = 5.58347812e+00) ==> Suspected discontinuity encountered at r=1.56999988e+00 (|T^5| = 4.93018820e+00) ==> Suspected discontinuity encountered at r=1.57999988e+00 (|T^5| = 4.34411997e+00) ==> Suspected discontinuity encountered at r=1.58999988e+00 (|T^5| = 3.83092169e+00) ==> Suspected discontinuity encountered at r=1.59999988e+00 (|T^5| = 3.36621471e+00) ==> Suspected discontinuity encountered at r=1.60999988e+00 (|T^5| = 2.99971159e+00) ==> Suspected discontinuity encountered at r=1.61999988e+00 (|T^5| = 2.62245318e+00) ==> Suspected discontinuity encountered at r=1.62999988e+00 (|T^5| = 2.34259718e+00) ==> Suspected discontinuity encountered at r=1.63999988e+00 (|T^5| = 2.05542759e+00) ==> Suspected discontinuity encountered at r=1.64999988e+00 (|T^5| = 1.83385714e+00) ==> Suspected discontinuity encountered at r=1.65999988e+00 (|T^5| = 1.61918974e+00) ==> Suspected discontinuity encountered at r=1.66999988e+00 (|T^5| = 1.43622729e+00) ==> Suspected discontinuity encountered at r=1.67999988e+00 (|T^5| = 1.28111179e+00) ==> Suspected discontinuity encountered at r=1.68999988e+00 (|T^5| = 1.12444379e+00) ==> Suspected discontinuity encountered at r=1.69999988e+00 (|T^5| = 1.01025977e+00) ----------------------------------------------------------------------------------------------------- DIMER Bk--Dy ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.59999957e+00 -9.31539677e-01 33 66 none Cutoff separation: 1.28289500e+01 -1.44490171e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.44490171e-12 yes 1st-Deriv 4.25668602e-04 ** NO ** 2nd-Deriv -2.32164949e-04 ** NO ** 3rd-Deriv 1.44677095e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.80000,12.82895] at 1103 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BkDy.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BkDy.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BkDy.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BkDy.dat") ==> Suspected discontinuity encountered at r=1.81999979e+00 (|T^5| = 1.33980098e+00) ==> Suspected discontinuity encountered at r=1.82999979e+00 (|T^5| = 1.20557608e+00) ==> Suspected discontinuity encountered at r=1.83999979e+00 (|T^5| = 1.06678215e+00) ----------------------------------------------------------------------------------------------------- DIMER Bk--Er ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.57000177e+00 -9.63857773e-01 33 66 none Cutoff separation: 1.27220500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 4.44137257e-04 ** NO ** 2nd-Deriv -2.44273778e-04 ** NO ** 3rd-Deriv 1.53495595e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.78500,12.72205] at 1094 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BkEr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BkEr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BkEr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BkEr.dat") ==> Suspected discontinuity encountered at r=1.80500088e+00 (|T^5| = 1.46098150e+00) ==> Suspected discontinuity encountered at r=1.81500088e+00 (|T^5| = 1.34318313e+00) ==> Suspected discontinuity encountered at r=1.82500088e+00 (|T^5| = 1.16722327e+00) ==> Suspected discontinuity encountered at r=1.83500088e+00 (|T^5| = 1.08439228e+00) ----------------------------------------------------------------------------------------------------- DIMER Bk--Es ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.33000255e+00 -8.83736138e-01 33 66 none Cutoff separation: 1.18668000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 4.36564003e-04 ** NO ** 2nd-Deriv -2.57416009e-04 ** NO ** 3rd-Deriv 1.73373770e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.66500,11.86680] at 1021 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BkEs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BkEs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BkEs.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BkEs.dat") ==> Suspected discontinuity encountered at r=1.68500127e+00 (|T^5| = 2.31354519e+00) ==> Suspected discontinuity encountered at r=1.69500127e+00 (|T^5| = 2.06061697e+00) ==> Suspected discontinuity encountered at r=1.70500127e+00 (|T^5| = 1.85604028e+00) ==> Suspected discontinuity encountered at r=1.71500127e+00 (|T^5| = 1.60101476e+00) ==> Suspected discontinuity encountered at r=1.72500127e+00 (|T^5| = 1.46645601e+00) ==> Suspected discontinuity encountered at r=1.73500127e+00 (|T^5| = 1.28129654e+00) ==> Suspected discontinuity encountered at r=1.74500127e+00 (|T^5| = 1.16732438e+00) ==> Suspected discontinuity encountered at r=1.75500127e+00 (|T^5| = 1.02062779e+00) ==> Suspected discontinuity encountered at r=1.18350013e+01 (|T^5| = 5.65527713e+00) ----------------------------------------------------------------------------------------------------- DIMER Bk--Eu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.66000078e+00 -7.35279258e-01 34 68 none Cutoff separation: 1.30427500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.30482454e-04 ** NO ** 2nd-Deriv -1.77298564e-04 ** NO ** 3rd-Deriv 1.08636476e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.83000,13.04275] at 1122 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BkEu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BkEu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BkEu.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BkEu.dat") ==> Suspected discontinuity encountered at r=1.30100004e+01 (|T^5| = 5.30223560e+00) ----------------------------------------------------------------------------------------------------- DIMER Bk--F ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.24999763e+00 -1.42108960e+00 31 62 none Cutoff separation: 8.01810000e+00 -3.92310663e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -3.92310663e-12 yes 1st-Deriv 1.03897930e-03 ** NO ** 2nd-Deriv -9.06674870e-04 ** NO ** 3rd-Deriv 9.04012314e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.12500,8.01810] at 690 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BkF.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BkF.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BkF.dat") ==> Suspected discontinuity encountered at r=1.14499881e+00 (|T^5| = 4.52107603e+00) ==> Suspected discontinuity encountered at r=1.15499881e+00 (|T^5| = 3.83469827e+00) ==> Suspected discontinuity encountered at r=1.16499881e+00 (|T^5| = 3.25716231e+00) ==> Suspected discontinuity encountered at r=1.17499881e+00 (|T^5| = 2.77040923e+00) ==> Suspected discontinuity encountered at r=1.18499881e+00 (|T^5| = 2.35965354e+00) ==> Suspected discontinuity encountered at r=1.19499881e+00 (|T^5| = 2.01247288e+00) ==> Suspected discontinuity encountered at r=1.20499881e+00 (|T^5| = 1.71865084e+00) ==> Suspected discontinuity encountered at r=1.21499881e+00 (|T^5| = 1.46962687e+00) ==> Suspected discontinuity encountered at r=1.22499881e+00 (|T^5| = 1.25829206e+00) ==> Suspected discontinuity encountered at r=1.23499881e+00 (|T^5| = 1.07870543e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BkF.dat") ==> Suspected discontinuity encountered at r=1.14499881e+00 (|T^5| = 7.47790024e+01) ==> Suspected discontinuity encountered at r=1.15499881e+00 (|T^5| = 6.28489830e+01) ==> Suspected discontinuity encountered at r=1.16499881e+00 (|T^5| = 5.29620630e+01) ==> Suspected discontinuity encountered at r=1.17499881e+00 (|T^5| = 4.46390818e+01) ==> Suspected discontinuity encountered at r=1.18499881e+00 (|T^5| = 3.77180740e+01) ==> Suspected discontinuity encountered at r=1.19499881e+00 (|T^5| = 3.18957361e+01) ==> Suspected discontinuity encountered at r=1.20499881e+00 (|T^5| = 2.70069198e+01) ==> Suspected discontinuity encountered at r=1.21499881e+00 (|T^5| = 2.29191018e+01) ==> Suspected discontinuity encountered at r=1.22499881e+00 (|T^5| = 1.94466040e+01) ==> Suspected discontinuity encountered at r=1.23499881e+00 (|T^5| = 1.65553774e+01) ==> Suspected discontinuity encountered at r=1.24499881e+00 (|T^5| = 1.40796240e+01) ==> Suspected discontinuity encountered at r=1.25499881e+00 (|T^5| = 1.20166724e+01) ==> Suspected discontinuity encountered at r=1.26499881e+00 (|T^5| = 1.02485196e+01) ==> Suspected discontinuity encountered at r=1.27499881e+00 (|T^5| = 8.76737571e+00) ==> Suspected discontinuity encountered at r=1.28499881e+00 (|T^5| = 7.49461373e+00) ==> Suspected discontinuity encountered at r=1.29499881e+00 (|T^5| = 6.43112936e+00) ==> Suspected discontinuity encountered at r=1.30499881e+00 (|T^5| = 5.50478239e+00) ==> Suspected discontinuity encountered at r=1.31499881e+00 (|T^5| = 4.73667055e+00) ==> Suspected discontinuity encountered at r=1.32499881e+00 (|T^5| = 4.07004870e+00) ==> Suspected discontinuity encountered at r=1.33499881e+00 (|T^5| = 3.50035915e+00) ==> Suspected discontinuity encountered at r=1.34499881e+00 (|T^5| = 3.02033340e+00) ==> Suspected discontinuity encountered at r=1.35499881e+00 (|T^5| = 2.60240296e+00) ==> Suspected discontinuity encountered at r=1.36499881e+00 (|T^5| = 2.24964491e+00) ==> Suspected discontinuity encountered at r=1.37499881e+00 (|T^5| = 1.94226146e+00) ==> Suspected discontinuity encountered at r=1.38499881e+00 (|T^5| = 1.68429015e+00) ==> Suspected discontinuity encountered at r=1.39499881e+00 (|T^5| = 1.45589154e+00) ==> Suspected discontinuity encountered at r=1.40499881e+00 (|T^5| = 1.26467818e+00) ==> Suspected discontinuity encountered at r=1.41499881e+00 (|T^5| = 1.09639410e+00) ==> Suspected discontinuity encountered at r=7.98499881e+00 (|T^5| = 8.16240196e+00) ----------------------------------------------------------------------------------------------------- DIMER Bk--Fe ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.99999870e+00 -1.22042859e+00 34 68 none Cutoff separation: 1.06907950e+01 -8.66338468e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -8.66338468e-13 yes 1st-Deriv 6.69209528e-04 ** NO ** 2nd-Deriv -4.37994103e-04 ** NO ** 3rd-Deriv 3.27531081e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.50000,10.69079] at 920 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BkFe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BkFe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BkFe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BkFe.dat") ==> Suspected discontinuity encountered at r=1.51999935e+00 (|T^5| = 7.15615530e+00) ==> Suspected discontinuity encountered at r=1.52999935e+00 (|T^5| = 6.26349204e+00) ==> Suspected discontinuity encountered at r=1.53999935e+00 (|T^5| = 5.51867811e+00) ==> Suspected discontinuity encountered at r=1.54999935e+00 (|T^5| = 4.83760485e+00) ==> Suspected discontinuity encountered at r=1.55999935e+00 (|T^5| = 4.24366329e+00) ==> Suspected discontinuity encountered at r=1.56999935e+00 (|T^5| = 3.76827273e+00) ==> Suspected discontinuity encountered at r=1.57999935e+00 (|T^5| = 3.28835223e+00) ==> Suspected discontinuity encountered at r=1.58999935e+00 (|T^5| = 2.91681378e+00) ==> Suspected discontinuity encountered at r=1.59999935e+00 (|T^5| = 2.56782558e+00) ==> Suspected discontinuity encountered at r=1.60999935e+00 (|T^5| = 2.27332389e+00) ==> Suspected discontinuity encountered at r=1.61999935e+00 (|T^5| = 1.99727156e+00) ==> Suspected discontinuity encountered at r=1.62999935e+00 (|T^5| = 1.78106257e+00) ==> Suspected discontinuity encountered at r=1.63999935e+00 (|T^5| = 1.56549773e+00) ==> Suspected discontinuity encountered at r=1.64999935e+00 (|T^5| = 1.39386303e+00) ==> Suspected discontinuity encountered at r=1.65999935e+00 (|T^5| = 1.22797952e+00) ==> Suspected discontinuity encountered at r=1.66999935e+00 (|T^5| = 1.09952730e+00) ==> Suspected discontinuity encountered at r=1.06599994e+01 (|T^5| = 4.28953549e+00) ----------------------------------------------------------------------------------------------------- DIMER Bk--Fl ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.10999999e+00 -9.85994086e-01 33 66 none Cutoff separation: 1.10828000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 5.21534994e-04 ** NO ** 2nd-Deriv -3.29271317e-04 ** NO ** 3rd-Deriv 2.37467444e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.55500,11.08280] at 953 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BkFl.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BkFl.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BkFl.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BkFl.dat") ==> Suspected discontinuity encountered at r=1.57500000e+00 (|T^5| = 4.38659757e+00) ==> Suspected discontinuity encountered at r=1.58500000e+00 (|T^5| = 3.84712863e+00) ==> Suspected discontinuity encountered at r=1.59500000e+00 (|T^5| = 3.41958406e+00) ==> Suspected discontinuity encountered at r=1.60500000e+00 (|T^5| = 2.99027701e+00) ==> Suspected discontinuity encountered at r=1.61500000e+00 (|T^5| = 2.66550323e+00) ==> Suspected discontinuity encountered at r=1.62500000e+00 (|T^5| = 2.34078844e+00) ==> Suspected discontinuity encountered at r=1.63500000e+00 (|T^5| = 2.08377413e+00) ==> Suspected discontinuity encountered at r=1.64500000e+00 (|T^5| = 1.83105267e+00) ==> Suspected discontinuity encountered at r=1.65500000e+00 (|T^5| = 1.63900722e+00) ==> Suspected discontinuity encountered at r=1.66500000e+00 (|T^5| = 1.43458046e+00) ==> Suspected discontinuity encountered at r=1.67500000e+00 (|T^5| = 1.29191102e+00) ==> Suspected discontinuity encountered at r=1.68500000e+00 (|T^5| = 1.13277790e+00) ==> Suspected discontinuity encountered at r=1.69500000e+00 (|T^5| = 1.00944481e+00) ----------------------------------------------------------------------------------------------------- DIMER Bk--Fm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.34999921e+00 -9.14395771e-01 33 66 none Cutoff separation: 1.19380500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 4.49016160e-04 ** NO ** 2nd-Deriv -2.63177476e-04 ** NO ** 3rd-Deriv 1.76200666e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.67500,11.93805] at 1027 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BkFm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BkFm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BkFm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BkFm.dat") ==> Suspected discontinuity encountered at r=1.69499960e+00 (|T^5| = 2.29140479e+00) ==> Suspected discontinuity encountered at r=1.70499960e+00 (|T^5| = 2.06880532e+00) ==> Suspected discontinuity encountered at r=1.71499960e+00 (|T^5| = 1.77801702e+00) ==> Suspected discontinuity encountered at r=1.72499960e+00 (|T^5| = 1.62520955e+00) ==> Suspected discontinuity encountered at r=1.73499960e+00 (|T^5| = 1.43770144e+00) ==> Suspected discontinuity encountered at r=1.74499960e+00 (|T^5| = 1.27469618e+00) ==> Suspected discontinuity encountered at r=1.75499960e+00 (|T^5| = 1.16323869e+00) ==> Suspected discontinuity encountered at r=1.76499960e+00 (|T^5| = 1.00499510e+00) ==> Suspected discontinuity encountered at r=1.19049996e+01 (|T^5| = 5.60391773e+00) ----------------------------------------------------------------------------------------------------- DIMER Bk--Fr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.27999830e+00 -6.86692468e-01 34 68 none Cutoff separation: 1.52522000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.63930528e-04 ** NO ** 2nd-Deriv -1.21082878e-04 ** NO ** 3rd-Deriv 6.34409417e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [2.14000,15.25220] at 1312 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BkFr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BkFr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BkFr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BkFr.dat") ==> Suspected discontinuity encountered at r=1.52199992e+01 (|T^5| = 3.21877961e+00) ----------------------------------------------------------------------------------------------------- DIMER Bk--Ga ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.89999856e+00 -1.15683424e+00 34 68 none Cutoff separation: 1.03344350e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 6.56211752e-04 ** NO ** 2nd-Deriv -4.44299692e-04 ** NO ** 3rd-Deriv 3.43677284e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.45000,10.33444] at 889 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BkGa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BkGa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BkGa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BkGa.dat") ==> Suspected discontinuity encountered at r=1.46999928e+00 (|T^5| = 8.78304142e+00) ==> Suspected discontinuity encountered at r=1.47999928e+00 (|T^5| = 7.68389750e+00) ==> Suspected discontinuity encountered at r=1.48999928e+00 (|T^5| = 6.71188799e+00) ==> Suspected discontinuity encountered at r=1.49999928e+00 (|T^5| = 5.87068357e+00) ==> Suspected discontinuity encountered at r=1.50999928e+00 (|T^5| = 5.14327932e+00) ==> Suspected discontinuity encountered at r=1.51999928e+00 (|T^5| = 4.52106292e+00) ==> Suspected discontinuity encountered at r=1.52999928e+00 (|T^5| = 3.94210706e+00) ==> Suspected discontinuity encountered at r=1.53999928e+00 (|T^5| = 3.48717004e+00) ==> Suspected discontinuity encountered at r=1.54999928e+00 (|T^5| = 3.04699437e+00) ==> Suspected discontinuity encountered at r=1.55999928e+00 (|T^5| = 2.68956616e+00) ==> Suspected discontinuity encountered at r=1.56999928e+00 (|T^5| = 2.36558458e+00) ==> Suspected discontinuity encountered at r=1.57999928e+00 (|T^5| = 2.08081931e+00) ==> Suspected discontinuity encountered at r=1.58999928e+00 (|T^5| = 1.83838130e+00) ==> Suspected discontinuity encountered at r=1.59999928e+00 (|T^5| = 1.62303620e+00) ==> Suspected discontinuity encountered at r=1.60999928e+00 (|T^5| = 1.42807814e+00) ==> Suspected discontinuity encountered at r=1.61999928e+00 (|T^5| = 1.26841188e+00) ==> Suspected discontinuity encountered at r=1.62999928e+00 (|T^5| = 1.11723015e+00) ----------------------------------------------------------------------------------------------------- DIMER Bk--Gd ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.63999850e+00 -1.62488882e+00 35 70 none Cutoff separation: 1.29715000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 7.34332612e-04 ** NO ** 2nd-Deriv -3.96116903e-04 ** NO ** 3rd-Deriv 2.44105997e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.82000,12.97150] at 1116 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BkGd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BkGd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BkGd.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BkGd.dat") ==> Suspected discontinuity encountered at r=1.83999925e+00 (|T^5| = 2.12512726e+00) ==> Suspected discontinuity encountered at r=1.84999925e+00 (|T^5| = 1.92913123e+00) ==> Suspected discontinuity encountered at r=1.85999925e+00 (|T^5| = 1.73357804e+00) ==> Suspected discontinuity encountered at r=1.86999925e+00 (|T^5| = 1.53402694e+00) ==> Suspected discontinuity encountered at r=1.87999925e+00 (|T^5| = 1.42560811e+00) ==> Suspected discontinuity encountered at r=1.88999925e+00 (|T^5| = 1.22497547e+00) ==> Suspected discontinuity encountered at r=1.89999925e+00 (|T^5| = 1.15637558e+00) ==> Suspected discontinuity encountered at r=1.29399993e+01 (|T^5| = 7.21270303e+00) ----------------------------------------------------------------------------------------------------- DIMER Bk--Ge ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.88000190e+00 -1.84322719e+00 34 68 none Cutoff separation: 1.02631650e+01 -4.77802628e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -4.77802628e-12 yes 1st-Deriv 1.05283349e-03 ** NO ** 2nd-Deriv -7.17785251e-04 ** NO ** 3rd-Deriv 5.59123131e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.44000,10.26316] at 883 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BkGe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BkGe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BkGe.dat") ==> Suspected discontinuity encountered at r=1.46000095e+00 (|T^5| = 1.13782486e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BkGe.dat") ==> Suspected discontinuity encountered at r=1.46000095e+00 (|T^5| = 1.47878191e+01) ==> Suspected discontinuity encountered at r=1.47000095e+00 (|T^5| = 1.28560773e+01) ==> Suspected discontinuity encountered at r=1.48000095e+00 (|T^5| = 1.12918240e+01) ==> Suspected discontinuity encountered at r=1.49000095e+00 (|T^5| = 9.80754829e+00) ==> Suspected discontinuity encountered at r=1.50000095e+00 (|T^5| = 8.63883502e+00) ==> Suspected discontinuity encountered at r=1.51000095e+00 (|T^5| = 7.53678138e+00) ==> Suspected discontinuity encountered at r=1.52000095e+00 (|T^5| = 6.61154233e+00) ==> Suspected discontinuity encountered at r=1.53000095e+00 (|T^5| = 5.79877119e+00) ==> Suspected discontinuity encountered at r=1.54000095e+00 (|T^5| = 5.10089424e+00) ==> Suspected discontinuity encountered at r=1.55000095e+00 (|T^5| = 4.48018937e+00) ==> Suspected discontinuity encountered at r=1.56000095e+00 (|T^5| = 3.93459802e+00) ==> Suspected discontinuity encountered at r=1.57000095e+00 (|T^5| = 3.46753182e+00) ==> Suspected discontinuity encountered at r=1.58000095e+00 (|T^5| = 3.05751142e+00) ==> Suspected discontinuity encountered at r=1.59000095e+00 (|T^5| = 2.69448815e+00) ==> Suspected discontinuity encountered at r=1.60000095e+00 (|T^5| = 2.37247606e+00) ==> Suspected discontinuity encountered at r=1.61000095e+00 (|T^5| = 2.10495510e+00) ==> Suspected discontinuity encountered at r=1.62000095e+00 (|T^5| = 1.85074063e+00) ==> Suspected discontinuity encountered at r=1.63000095e+00 (|T^5| = 1.64416166e+00) ==> Suspected discontinuity encountered at r=1.64000095e+00 (|T^5| = 1.45094585e+00) ==> Suspected discontinuity encountered at r=1.65000095e+00 (|T^5| = 1.28488771e+00) ==> Suspected discontinuity encountered at r=1.66000095e+00 (|T^5| = 1.14317641e+00) ==> Suspected discontinuity encountered at r=1.67000095e+00 (|T^5| = 1.01083146e+00) ==> Suspected discontinuity encountered at r=1.02300010e+01 (|T^5| = 1.05461179e+01) ----------------------------------------------------------------------------------------------------- DIMER Bk--H ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.99000006e+00 -2.37299169e+00 32 64 none Cutoff separation: 7.09156500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.96161257e-03 ** NO ** 2nd-Deriv -1.93552614e-03 ** NO ** 3rd-Deriv 2.18059894e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [0.99500,7.09157] at 610 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BkH.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BkH.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BkH.dat") ==> Suspected discontinuity encountered at r=1.01500003e+00 (|T^5| = 1.69245635e+01) ==> Suspected discontinuity encountered at r=1.02500003e+00 (|T^5| = 1.40580329e+01) ==> Suspected discontinuity encountered at r=1.03500003e+00 (|T^5| = 1.16980121e+01) ==> Suspected discontinuity encountered at r=1.04500003e+00 (|T^5| = 9.75128160e+00) ==> Suspected discontinuity encountered at r=1.05500003e+00 (|T^5| = 8.14257358e+00) ==> Suspected discontinuity encountered at r=1.06500003e+00 (|T^5| = 6.81074501e+00) ==> Suspected discontinuity encountered at r=1.07500003e+00 (|T^5| = 5.70624040e+00) ==> Suspected discontinuity encountered at r=1.08500003e+00 (|T^5| = 4.78864316e+00) ==> Suspected discontinuity encountered at r=1.09500003e+00 (|T^5| = 4.02502701e+00) ==> Suspected discontinuity encountered at r=1.10500003e+00 (|T^5| = 3.38851131e+00) ==> Suspected discontinuity encountered at r=1.11500003e+00 (|T^5| = 2.85703770e+00) ==> Suspected discontinuity encountered at r=1.12500003e+00 (|T^5| = 2.41258317e+00) ==> Suspected discontinuity encountered at r=1.13500003e+00 (|T^5| = 2.04030122e+00) ==> Suspected discontinuity encountered at r=1.14500003e+00 (|T^5| = 1.72798377e+00) ==> Suspected discontinuity encountered at r=1.15500003e+00 (|T^5| = 1.46558439e+00) ==> Suspected discontinuity encountered at r=1.16500003e+00 (|T^5| = 1.24477219e+00) ==> Suspected discontinuity encountered at r=1.17500003e+00 (|T^5| = 1.05870644e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BkH.dat") ==> Suspected discontinuity encountered at r=1.01500003e+00 (|T^5| = 3.15598399e+02) ==> Suspected discontinuity encountered at r=1.02500003e+00 (|T^5| = 2.59598408e+02) ==> Suspected discontinuity encountered at r=1.03500003e+00 (|T^5| = 2.13994327e+02) ==> Suspected discontinuity encountered at r=1.04500003e+00 (|T^5| = 1.76610805e+02) ==> Suspected discontinuity encountered at r=1.05500003e+00 (|T^5| = 1.46146789e+02) ==> Suspected discontinuity encountered at r=1.06500003e+00 (|T^5| = 1.21060134e+02) ==> Suspected discontinuity encountered at r=1.07500003e+00 (|T^5| = 1.00517761e+02) ==> Suspected discontinuity encountered at r=1.08500003e+00 (|T^5| = 8.35529724e+01) ==> Suspected discontinuity encountered at r=1.09500003e+00 (|T^5| = 6.96165695e+01) ==> Suspected discontinuity encountered at r=1.10500003e+00 (|T^5| = 5.80668037e+01) ==> Suspected discontinuity encountered at r=1.11500003e+00 (|T^5| = 4.85250752e+01) ==> Suspected discontinuity encountered at r=1.12500003e+00 (|T^5| = 4.06132801e+01) ==> Suspected discontinuity encountered at r=1.13500003e+00 (|T^5| = 3.40507160e+01) ==> Suspected discontinuity encountered at r=1.14500003e+00 (|T^5| = 2.85814867e+01) ==> Suspected discontinuity encountered at r=1.15500003e+00 (|T^5| = 2.40367575e+01) ==> Suspected discontinuity encountered at r=1.16500003e+00 (|T^5| = 2.02425368e+01) ==> Suspected discontinuity encountered at r=1.17500003e+00 (|T^5| = 1.70647466e+01) ==> Suspected discontinuity encountered at r=1.18500003e+00 (|T^5| = 1.44204440e+01) ==> Suspected discontinuity encountered at r=1.19500003e+00 (|T^5| = 1.21902095e+01) ==> Suspected discontinuity encountered at r=1.20500003e+00 (|T^5| = 1.03240084e+01) ==> Suspected discontinuity encountered at r=1.21500003e+00 (|T^5| = 8.75775089e+00) ==> Suspected discontinuity encountered at r=1.22500003e+00 (|T^5| = 7.43816525e+00) ==> Suspected discontinuity encountered at r=1.23500003e+00 (|T^5| = 6.32001049e+00) ==> Suspected discontinuity encountered at r=1.24500003e+00 (|T^5| = 5.38566934e+00) ==> Suspected discontinuity encountered at r=1.25500003e+00 (|T^5| = 4.58986292e+00) ==> Suspected discontinuity encountered at r=1.26500003e+00 (|T^5| = 3.91718544e+00) ==> Suspected discontinuity encountered at r=1.27500003e+00 (|T^5| = 3.34899267e+00) ==> Suspected discontinuity encountered at r=1.28500003e+00 (|T^5| = 2.86487905e+00) ==> Suspected discontinuity encountered at r=1.29500003e+00 (|T^5| = 2.45479910e+00) ==> Suspected discontinuity encountered at r=1.30500003e+00 (|T^5| = 2.10534657e+00) ==> Suspected discontinuity encountered at r=1.31500003e+00 (|T^5| = 1.80849664e+00) ==> Suspected discontinuity encountered at r=1.32500003e+00 (|T^5| = 1.55366562e+00) ==> Suspected discontinuity encountered at r=1.33500003e+00 (|T^5| = 1.33879453e+00) ==> Suspected discontinuity encountered at r=1.34500003e+00 (|T^5| = 1.15158245e+00) ----------------------------------------------------------------------------------------------------- DIMER Bk--He ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.96000001e+00 -3.44197734e-02 32 64 none Cutoff separation: 6.98465500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.88883579e-05 ** NO ** 2nd-Deriv -2.89404210e-05 ** NO ** 3rd-Deriv 3.31049960e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [0.98000,6.98466] at 601 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BkHe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BkHe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BkHe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BkHe.dat") ==> Suspected discontinuity encountered at r=1.00000001e+00 (|T^5| = 5.13214088e+00) ==> Suspected discontinuity encountered at r=1.01000001e+00 (|T^5| = 4.20916282e+00) ==> Suspected discontinuity encountered at r=1.02000001e+00 (|T^5| = 3.45936712e+00) ==> Suspected discontinuity encountered at r=1.03000001e+00 (|T^5| = 2.84781776e+00) ==> Suspected discontinuity encountered at r=1.04000001e+00 (|T^5| = 2.34949227e+00) ==> Suspected discontinuity encountered at r=1.05000001e+00 (|T^5| = 1.94123515e+00) ==> Suspected discontinuity encountered at r=1.06000001e+00 (|T^5| = 1.60755216e+00) ==> Suspected discontinuity encountered at r=1.07000001e+00 (|T^5| = 1.33284045e+00) ==> Suspected discontinuity encountered at r=1.08000001e+00 (|T^5| = 1.10763008e+00) ----------------------------------------------------------------------------------------------------- DIMER Bk--Hf ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.43000269e+00 -2.05581824e+00 33 66 none Cutoff separation: 1.22231500e+01 -1.85996227e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.85996227e-12 yes 1st-Deriv 9.85968056e-04 ** NO ** 2nd-Deriv -5.64411498e-04 ** NO ** 3rd-Deriv 3.69153468e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.71500,12.22315] at 1051 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BkHf.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BkHf.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BkHf.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BkHf.dat") ==> Suspected discontinuity encountered at r=1.73500134e+00 (|T^5| = 4.34521961e+00) ==> Suspected discontinuity encountered at r=1.74500134e+00 (|T^5| = 3.80479046e+00) ==> Suspected discontinuity encountered at r=1.75500134e+00 (|T^5| = 3.42812202e+00) ==> Suspected discontinuity encountered at r=1.76500134e+00 (|T^5| = 3.04382113e+00) ==> Suspected discontinuity encountered at r=1.77500134e+00 (|T^5| = 2.73927803e+00) ==> Suspected discontinuity encountered at r=1.78500134e+00 (|T^5| = 2.40492917e+00) ==> Suspected discontinuity encountered at r=1.79500134e+00 (|T^5| = 2.20756224e+00) ==> Suspected discontinuity encountered at r=1.80500134e+00 (|T^5| = 1.93010969e+00) ==> Suspected discontinuity encountered at r=1.81500134e+00 (|T^5| = 1.77086206e+00) ==> Suspected discontinuity encountered at r=1.82500134e+00 (|T^5| = 1.52790945e+00) ==> Suspected discontinuity encountered at r=1.83500134e+00 (|T^5| = 1.43856931e+00) ==> Suspected discontinuity encountered at r=1.84500134e+00 (|T^5| = 1.24072463e+00) ==> Suspected discontinuity encountered at r=1.85500134e+00 (|T^5| = 1.13279718e+00) ==> Suspected discontinuity encountered at r=1.86500134e+00 (|T^5| = 1.01725223e+00) ----------------------------------------------------------------------------------------------------- DIMER Bk--Hg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.99999871e+00 -2.38976053e-01 34 68 none Cutoff separation: 1.06907950e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.31040032e-04 ** NO ** 2nd-Deriv -8.57673590e-05 ** NO ** 3rd-Deriv 6.41171093e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.50000,10.69080] at 920 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BkHg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BkHg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BkHg.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BkHg.dat") ==> Suspected discontinuity encountered at r=1.51999935e+00 (|T^5| = 1.40455992e+00) ==> Suspected discontinuity encountered at r=1.52999935e+00 (|T^5| = 1.22606786e+00) ==> Suspected discontinuity encountered at r=1.53999935e+00 (|T^5| = 1.07686198e+00) ----------------------------------------------------------------------------------------------------- DIMER Bk--Ho ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.59999957e+00 -9.31539677e-01 33 66 none Cutoff separation: 1.28289500e+01 -1.44490171e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.44490171e-12 yes 1st-Deriv 4.25668602e-04 ** NO ** 2nd-Deriv -2.32164949e-04 ** NO ** 3rd-Deriv 1.44677095e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.80000,12.82895] at 1103 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BkHo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BkHo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BkHo.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BkHo.dat") ==> Suspected discontinuity encountered at r=1.81999979e+00 (|T^5| = 1.33980098e+00) ==> Suspected discontinuity encountered at r=1.82999979e+00 (|T^5| = 1.20557608e+00) ==> Suspected discontinuity encountered at r=1.83999979e+00 (|T^5| = 1.06678215e+00) ----------------------------------------------------------------------------------------------------- DIMER Bk--Hs ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.02000098e+00 -2.19641541e+00 34 68 none Cutoff separation: 1.07620650e+01 -1.04143165e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.04143165e-11 yes 1st-Deriv 1.19641284e-03 ** NO ** 2nd-Deriv -7.77860296e-04 ** NO ** 3rd-Deriv 5.77830195e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.51000,10.76206] at 926 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BkHs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BkHs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BkHs.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BkHs.dat") ==> Suspected discontinuity encountered at r=1.53000049e+00 (|T^5| = 1.22110424e+01) ==> Suspected discontinuity encountered at r=1.54000049e+00 (|T^5| = 1.07540504e+01) ==> Suspected discontinuity encountered at r=1.55000049e+00 (|T^5| = 9.41875744e+00) ==> Suspected discontinuity encountered at r=1.56000049e+00 (|T^5| = 8.31811472e+00) ==> Suspected discontinuity encountered at r=1.57000049e+00 (|T^5| = 7.27759982e+00) ==> Suspected discontinuity encountered at r=1.58000049e+00 (|T^5| = 6.46002465e+00) ==> Suspected discontinuity encountered at r=1.59000049e+00 (|T^5| = 5.66260464e+00) ==> Suspected discontinuity encountered at r=1.60000049e+00 (|T^5| = 5.01437780e+00) ==> Suspected discontinuity encountered at r=1.61000049e+00 (|T^5| = 4.41893744e+00) ==> Suspected discontinuity encountered at r=1.62000049e+00 (|T^5| = 3.91272200e+00) ==> Suspected discontinuity encountered at r=1.63000049e+00 (|T^5| = 3.44681922e+00) ==> Suspected discontinuity encountered at r=1.64000049e+00 (|T^5| = 3.08108400e+00) ==> Suspected discontinuity encountered at r=1.65000049e+00 (|T^5| = 2.68272441e+00) ==> Suspected discontinuity encountered at r=1.66000049e+00 (|T^5| = 2.42383428e+00) ==> Suspected discontinuity encountered at r=1.67000049e+00 (|T^5| = 2.12483734e+00) ==> Suspected discontinuity encountered at r=1.68000049e+00 (|T^5| = 1.88921679e+00) ==> Suspected discontinuity encountered at r=1.69000049e+00 (|T^5| = 1.68184174e+00) ==> Suspected discontinuity encountered at r=1.70000049e+00 (|T^5| = 1.48978586e+00) ==> Suspected discontinuity encountered at r=1.71000049e+00 (|T^5| = 1.35526987e+00) ==> Suspected discontinuity encountered at r=1.72000049e+00 (|T^5| = 1.14703942e+00) ==> Suspected discontinuity encountered at r=1.73000049e+00 (|T^5| = 1.07197456e+00) ==> Suspected discontinuity encountered at r=1.07300005e+01 (|T^5| = 1.98110278e+01) ----------------------------------------------------------------------------------------------------- DIMER Bk--I ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.07000105e+00 -1.39133728e+00 34 68 none Cutoff separation: 1.09402450e+01 -1.60171117e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.60171117e-12 yes 1st-Deriv 7.45534229e-04 ** NO ** 2nd-Deriv -4.76822443e-04 ** NO ** 3rd-Deriv 3.48436692e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.53500,10.94024] at 941 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BkI.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BkI.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BkI.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BkI.dat") ==> Suspected discontinuity encountered at r=1.55500052e+00 (|T^5| = 6.82261654e+00) ==> Suspected discontinuity encountered at r=1.56500052e+00 (|T^5| = 6.01493623e+00) ==> Suspected discontinuity encountered at r=1.57500052e+00 (|T^5| = 5.27887225e+00) ==> Suspected discontinuity encountered at r=1.58500052e+00 (|T^5| = 4.66222431e+00) ==> Suspected discontinuity encountered at r=1.59500052e+00 (|T^5| = 4.12533665e+00) ==> Suspected discontinuity encountered at r=1.60500052e+00 (|T^5| = 3.61349376e+00) ==> Suspected discontinuity encountered at r=1.61500052e+00 (|T^5| = 3.22144163e+00) ==> Suspected discontinuity encountered at r=1.62500052e+00 (|T^5| = 2.82279755e+00) ==> Suspected discontinuity encountered at r=1.63500052e+00 (|T^5| = 2.52588228e+00) ==> Suspected discontinuity encountered at r=1.64500052e+00 (|T^5| = 2.20461265e+00) ==> Suspected discontinuity encountered at r=1.65500052e+00 (|T^5| = 1.97541752e+00) ==> Suspected discontinuity encountered at r=1.66500052e+00 (|T^5| = 1.75122879e+00) ==> Suspected discontinuity encountered at r=1.67500052e+00 (|T^5| = 1.53911027e+00) ==> Suspected discontinuity encountered at r=1.68500052e+00 (|T^5| = 1.38312741e+00) ==> Suspected discontinuity encountered at r=1.69500052e+00 (|T^5| = 1.21269926e+00) ==> Suspected discontinuity encountered at r=1.70500052e+00 (|T^5| = 1.10336375e+00) ----------------------------------------------------------------------------------------------------- DIMER Bk--In ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.09999885e+00 -1.01007585e+00 34 68 none Cutoff separation: 1.10471500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 5.35999763e-04 ** NO ** 2nd-Deriv -3.39507262e-04 ** NO ** 3rd-Deriv 2.45597667e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.55000,11.04715] at 950 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BkIn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BkIn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BkIn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BkIn.dat") ==> Suspected discontinuity encountered at r=1.56999942e+00 (|T^5| = 4.60120830e+00) ==> Suspected discontinuity encountered at r=1.57999942e+00 (|T^5| = 4.05823292e+00) ==> Suspected discontinuity encountered at r=1.58999942e+00 (|T^5| = 3.55702273e+00) ==> Suspected discontinuity encountered at r=1.59999942e+00 (|T^5| = 3.16450801e+00) ==> Suspected discontinuity encountered at r=1.60999942e+00 (|T^5| = 2.77556681e+00) ==> Suspected discontinuity encountered at r=1.61999942e+00 (|T^5| = 2.47134257e+00) ==> Suspected discontinuity encountered at r=1.62999942e+00 (|T^5| = 2.15939419e+00) ==> Suspected discontinuity encountered at r=1.63999942e+00 (|T^5| = 1.94425494e+00) ==> Suspected discontinuity encountered at r=1.64999942e+00 (|T^5| = 1.69150804e+00) ==> Suspected discontinuity encountered at r=1.65999942e+00 (|T^5| = 1.52267666e+00) ==> Suspected discontinuity encountered at r=1.66999942e+00 (|T^5| = 1.33265274e+00) ==> Suspected discontinuity encountered at r=1.67999942e+00 (|T^5| = 1.19959945e+00) ==> Suspected discontinuity encountered at r=1.68999942e+00 (|T^5| = 1.04812104e+00) ----------------------------------------------------------------------------------------------------- DIMER Bk--Ir ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.08999771e+00 -2.15788718e+00 34 68 none Cutoff separation: 1.10115000e+01 -5.53778811e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -5.53778811e-12 yes 1st-Deriv 1.14880325e-03 ** NO ** 2nd-Deriv -7.29987329e-04 ** NO ** 3rd-Deriv 5.29984400e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.54500,11.01150] at 947 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BkIr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BkIr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BkIr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BkIr.dat") ==> Suspected discontinuity encountered at r=1.56499885e+00 (|T^5| = 1.01029092e+01) ==> Suspected discontinuity encountered at r=1.57499885e+00 (|T^5| = 8.84938881e+00) ==> Suspected discontinuity encountered at r=1.58499885e+00 (|T^5| = 7.83411761e+00) ==> Suspected discontinuity encountered at r=1.59499885e+00 (|T^5| = 6.87257658e+00) ==> Suspected discontinuity encountered at r=1.60499885e+00 (|T^5| = 6.10899063e+00) ==> Suspected discontinuity encountered at r=1.61499885e+00 (|T^5| = 5.36730382e+00) ==> Suspected discontinuity encountered at r=1.62499885e+00 (|T^5| = 4.75830486e+00) ==> Suspected discontinuity encountered at r=1.63499885e+00 (|T^5| = 4.19597690e+00) ==> Suspected discontinuity encountered at r=1.64499885e+00 (|T^5| = 3.74652624e+00) ==> Suspected discontinuity encountered at r=1.65499885e+00 (|T^5| = 3.27857880e+00) ==> Suspected discontinuity encountered at r=1.66499885e+00 (|T^5| = 2.94072405e+00) ==> Suspected discontinuity encountered at r=1.67499885e+00 (|T^5| = 2.59299295e+00) ==> Suspected discontinuity encountered at r=1.68499885e+00 (|T^5| = 2.30328719e+00) ==> Suspected discontinuity encountered at r=1.69499885e+00 (|T^5| = 2.04596391e+00) ==> Suspected discontinuity encountered at r=1.70499885e+00 (|T^5| = 1.84822940e+00) ==> Suspected discontinuity encountered at r=1.71499885e+00 (|T^5| = 1.60198389e+00) ==> Suspected discontinuity encountered at r=1.72499885e+00 (|T^5| = 1.43673259e+00) ==> Suspected discontinuity encountered at r=1.73499885e+00 (|T^5| = 1.29866987e+00) ==> Suspected discontinuity encountered at r=1.74499885e+00 (|T^5| = 1.14332158e+00) ==> Suspected discontinuity encountered at r=1.75499885e+00 (|T^5| = 1.02656495e+00) ----------------------------------------------------------------------------------------------------- DIMER Bk--K ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.71000085e+00 -8.33009508e-01 35 70 none Cutoff separation: 1.32209500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.69358901e-04 ** NO ** 2nd-Deriv -1.95485020e-04 ** NO ** 3rd-Deriv 1.18162877e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.85500,13.22095] at 1137 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BkK.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BkK.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BkK.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BkK.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Bk--Kr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.84000297e+00 -1.47614394e-01 34 68 none Cutoff separation: 1.01206200e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 8.55036456e-05 ** NO ** 2nd-Deriv -5.91161522e-05 ** NO ** 3rd-Deriv 4.66616907e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.42000,10.12062] at 871 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BkKr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BkKr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BkKr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BkKr.dat") ==> Suspected discontinuity encountered at r=1.44000148e+00 (|T^5| = 1.31831149e+00) ==> Suspected discontinuity encountered at r=1.45000148e+00 (|T^5| = 1.14558536e+00) ==> Suspected discontinuity encountered at r=1.46000148e+00 (|T^5| = 1.00128441e+00) ----------------------------------------------------------------------------------------------------- DIMER Bk--La ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.74999979e+00 -1.77294651e+00 35 70 none Cutoff separation: 1.33635000e+01 -1.62205969e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.62205969e-13 yes 1st-Deriv 7.77740861e-04 ** NO ** 2nd-Deriv -4.07221639e-04 ** NO ** 3rd-Deriv 2.43615476e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.87500,13.36350] at 1149 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BkLa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BkLa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BkLa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BkLa.dat") ==> Suspected discontinuity encountered at r=1.89499989e+00 (|T^5| = 1.84932068e+00) ==> Suspected discontinuity encountered at r=1.90499989e+00 (|T^5| = 1.67584582e+00) ==> Suspected discontinuity encountered at r=1.91499989e+00 (|T^5| = 1.52117659e+00) ==> Suspected discontinuity encountered at r=1.92499989e+00 (|T^5| = 1.33674047e+00) ==> Suspected discontinuity encountered at r=1.93499989e+00 (|T^5| = 1.23695103e+00) ==> Suspected discontinuity encountered at r=1.94499989e+00 (|T^5| = 1.10214131e+00) ----------------------------------------------------------------------------------------------------- DIMER Bk--Li ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.95999978e+00 -1.14892065e+00 34 69 none Cutoff separation: 1.05482500e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 6.38514117e-04 ** NO ** 2nd-Deriv -4.23554575e-04 ** NO ** 3rd-Deriv 3.20951437e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.48000,10.54825] at 907 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BkLi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BkLi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BkLi.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BkLi.dat") ==> Suspected discontinuity encountered at r=1.49999989e+00 (|T^5| = 7.48448525e+00) ==> Suspected discontinuity encountered at r=1.50999989e+00 (|T^5| = 6.51344719e+00) ==> Suspected discontinuity encountered at r=1.51999989e+00 (|T^5| = 5.73387171e+00) ==> Suspected discontinuity encountered at r=1.52999989e+00 (|T^5| = 5.02918309e+00) ==> Suspected discontinuity encountered at r=1.53999989e+00 (|T^5| = 4.40939877e+00) ==> Suspected discontinuity encountered at r=1.54999989e+00 (|T^5| = 3.88157446e+00) ==> Suspected discontinuity encountered at r=1.55999989e+00 (|T^5| = 3.40410801e+00) ==> Suspected discontinuity encountered at r=1.56999989e+00 (|T^5| = 3.01075600e+00) ==> Suspected discontinuity encountered at r=1.57999989e+00 (|T^5| = 2.64717530e+00) ==> Suspected discontinuity encountered at r=1.58999989e+00 (|T^5| = 2.32651051e+00) ==> Suspected discontinuity encountered at r=1.59999989e+00 (|T^5| = 2.06206001e+00) ==> Suspected discontinuity encountered at r=1.60999989e+00 (|T^5| = 1.81832211e+00) ==> Suspected discontinuity encountered at r=1.61999989e+00 (|T^5| = 1.60856051e+00) ==> Suspected discontinuity encountered at r=1.62999989e+00 (|T^5| = 1.41632308e+00) ==> Suspected discontinuity encountered at r=1.63999989e+00 (|T^5| = 1.26430232e+00) ==> Suspected discontinuity encountered at r=1.64999989e+00 (|T^5| = 1.10931461e+00) ----------------------------------------------------------------------------------------------------- DIMER Bk--Lr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.28999799e+00 -1.27358105e+00 33 66 none Cutoff separation: 1.17242500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 6.36792795e-04 ** NO ** 2nd-Deriv -3.80046738e-04 ** NO ** 3rd-Deriv 2.59069592e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.64500,11.72425] at 1008 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BkLr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BkLr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BkLr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BkLr.dat") ==> Suspected discontinuity encountered at r=1.66499900e+00 (|T^5| = 3.69021249e+00) ==> Suspected discontinuity encountered at r=1.67499900e+00 (|T^5| = 3.23691768e+00) ==> Suspected discontinuity encountered at r=1.68499900e+00 (|T^5| = 2.89729352e+00) ==> Suspected discontinuity encountered at r=1.69499900e+00 (|T^5| = 2.55515820e+00) ==> Suspected discontinuity encountered at r=1.70499900e+00 (|T^5| = 2.32490645e+00) ==> Suspected discontinuity encountered at r=1.71499900e+00 (|T^5| = 1.98979952e+00) ==> Suspected discontinuity encountered at r=1.72499900e+00 (|T^5| = 1.82678729e+00) ==> Suspected discontinuity encountered at r=1.73499900e+00 (|T^5| = 1.60833786e+00) ==> Suspected discontinuity encountered at r=1.74499900e+00 (|T^5| = 1.43361369e+00) ==> Suspected discontinuity encountered at r=1.75499900e+00 (|T^5| = 1.29468465e+00) ==> Suspected discontinuity encountered at r=1.76499900e+00 (|T^5| = 1.13929041e+00) ==> Suspected discontinuity encountered at r=1.77499900e+00 (|T^5| = 1.02292325e+00) ----------------------------------------------------------------------------------------------------- DIMER Bk--Lu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.54999949e+00 -1.34247227e+00 33 66 none Cutoff separation: 1.26507500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 6.22091640e-04 ** NO ** 2nd-Deriv -3.44084734e-04 ** NO ** 3rd-Deriv 2.17363909e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.77500,12.65075] at 1088 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BkLu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BkLu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BkLu.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BkLu.dat") ==> Suspected discontinuity encountered at r=1.79499975e+00 (|T^5| = 2.15148020e+00) ==> Suspected discontinuity encountered at r=1.80499975e+00 (|T^5| = 1.91297947e+00) ==> Suspected discontinuity encountered at r=1.81499975e+00 (|T^5| = 1.74022527e+00) ==> Suspected discontinuity encountered at r=1.82499975e+00 (|T^5| = 1.52524001e+00) ==> Suspected discontinuity encountered at r=1.83499975e+00 (|T^5| = 1.40327417e+00) ==> Suspected discontinuity encountered at r=1.84499975e+00 (|T^5| = 1.22443454e+00) ==> Suspected discontinuity encountered at r=1.85499975e+00 (|T^5| = 1.13174245e+00) ----------------------------------------------------------------------------------------------------- DIMER Bk--Lv ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.43000269e+00 -1.46623586e+00 33 66 none Cutoff separation: 1.22231500e+01 -1.32654911e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.32654911e-12 yes 1st-Deriv 7.03205027e-04 ** NO ** 2nd-Deriv -4.02545499e-04 ** NO ** 3rd-Deriv 2.63284974e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.71500,12.22315] at 1051 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BkLv.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BkLv.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BkLv.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BkLv.dat") ==> Suspected discontinuity encountered at r=1.73500134e+00 (|T^5| = 3.11237039e+00) ==> Suspected discontinuity encountered at r=1.74500134e+00 (|T^5| = 2.70432868e+00) ==> Suspected discontinuity encountered at r=1.75500134e+00 (|T^5| = 2.45160131e+00) ==> Suspected discontinuity encountered at r=1.76500134e+00 (|T^5| = 2.16326054e+00) ==> Suspected discontinuity encountered at r=1.77500134e+00 (|T^5| = 1.96058484e+00) ==> Suspected discontinuity encountered at r=1.78500134e+00 (|T^5| = 1.71252275e+00) ==> Suspected discontinuity encountered at r=1.79500134e+00 (|T^5| = 1.57270256e+00) ==> Suspected discontinuity encountered at r=1.80500134e+00 (|T^5| = 1.38079766e+00) ==> Suspected discontinuity encountered at r=1.81500134e+00 (|T^5| = 1.25904725e+00) ==> Suspected discontinuity encountered at r=1.82500134e+00 (|T^5| = 1.09254969e+00) ==> Suspected discontinuity encountered at r=1.83500134e+00 (|T^5| = 1.02285023e+00) ----------------------------------------------------------------------------------------------------- DIMER Bk--Mc ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.29999914e+00 -1.53425960e+00 33 66 none Cutoff separation: 1.17598500e+01 -3.39506808e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -3.39506808e-12 yes 1st-Deriv 7.64826081e-04 ** NO ** 2nd-Deriv -4.55068793e-04 ** NO ** 3rd-Deriv 3.09363810e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.65000,11.75985] at 1011 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BkMc.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BkMc.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BkMc.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BkMc.dat") ==> Suspected discontinuity encountered at r=1.66999957e+00 (|T^5| = 4.32628701e+00) ==> Suspected discontinuity encountered at r=1.67999957e+00 (|T^5| = 3.80483145e+00) ==> Suspected discontinuity encountered at r=1.68999957e+00 (|T^5| = 3.42740248e+00) ==> Suspected discontinuity encountered at r=1.69999957e+00 (|T^5| = 3.00320123e+00) ==> Suspected discontinuity encountered at r=1.70999957e+00 (|T^5| = 2.74420787e+00) ==> Suspected discontinuity encountered at r=1.71999957e+00 (|T^5| = 2.33649878e+00) ==> Suspected discontinuity encountered at r=1.72999957e+00 (|T^5| = 2.15353551e+00) ==> Suspected discontinuity encountered at r=1.73999957e+00 (|T^5| = 1.90829468e+00) ==> Suspected discontinuity encountered at r=1.74999957e+00 (|T^5| = 1.69455530e+00) ==> Suspected discontinuity encountered at r=1.75999957e+00 (|T^5| = 1.50554439e+00) ==> Suspected discontinuity encountered at r=1.76999957e+00 (|T^5| = 1.36633313e+00) ==> Suspected discontinuity encountered at r=1.77999957e+00 (|T^5| = 1.20256931e+00) ==> Suspected discontinuity encountered at r=1.78999957e+00 (|T^5| = 1.08227950e+00) ----------------------------------------------------------------------------------------------------- DIMER Bk--Md ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.41000042e+00 -7.67980970e-01 33 67 none Cutoff separation: 1.21518500e+01 -1.50933671e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.50933671e-12 yes 1st-Deriv 3.70487542e-04 ** NO ** 2nd-Deriv -2.13327751e-04 ** NO ** 3rd-Deriv 1.40345724e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.70500,12.15185] at 1045 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BkMd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BkMd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BkMd.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BkMd.dat") ==> Suspected discontinuity encountered at r=1.72500021e+00 (|T^5| = 1.67955027e+00) ==> Suspected discontinuity encountered at r=1.73500021e+00 (|T^5| = 1.50009921e+00) ==> Suspected discontinuity encountered at r=1.74500021e+00 (|T^5| = 1.33028784e+00) ==> Suspected discontinuity encountered at r=1.75500021e+00 (|T^5| = 1.19359332e+00) ==> Suspected discontinuity encountered at r=1.76500021e+00 (|T^5| = 1.05798475e+00) ----------------------------------------------------------------------------------------------------- DIMER Bk--Mg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.08999771e+00 -3.14349083e-01 34 68 none Cutoff separation: 1.10115000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.67351298e-04 ** NO ** 2nd-Deriv -1.06340999e-04 ** NO ** 3rd-Deriv 7.71934584e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.54500,11.01150] at 947 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BkMg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BkMg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BkMg.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BkMg.dat") ==> Suspected discontinuity encountered at r=1.56499886e+00 (|T^5| = 1.46659883e+00) ==> Suspected discontinuity encountered at r=1.57499886e+00 (|T^5| = 1.29490458e+00) ==> Suspected discontinuity encountered at r=1.58499886e+00 (|T^5| = 1.13636299e+00) ==> Suspected discontinuity encountered at r=1.59499886e+00 (|T^5| = 1.00529365e+00) ----------------------------------------------------------------------------------------------------- DIMER Bk--Mn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.07000105e+00 -8.68549532e-01 34 68 none Cutoff separation: 1.09402450e+01 -9.99876831e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -9.99876831e-13 yes 1st-Deriv 4.65403618e-04 ** NO ** 2nd-Deriv -2.97658889e-04 ** NO ** 3rd-Deriv 2.17513416e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.53500,10.94024] at 941 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BkMn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BkMn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BkMn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BkMn.dat") ==> Suspected discontinuity encountered at r=1.55500052e+00 (|T^5| = 4.25927580e+00) ==> Suspected discontinuity encountered at r=1.56500052e+00 (|T^5| = 3.75431399e+00) ==> Suspected discontinuity encountered at r=1.57500052e+00 (|T^5| = 3.29596420e+00) ==> Suspected discontinuity encountered at r=1.58500052e+00 (|T^5| = 2.91011312e+00) ==> Suspected discontinuity encountered at r=1.59500052e+00 (|T^5| = 2.57536585e+00) ==> Suspected discontinuity encountered at r=1.60500052e+00 (|T^5| = 2.25574536e+00) ==> Suspected discontinuity encountered at r=1.61500052e+00 (|T^5| = 2.01107996e+00) ==> Suspected discontinuity encountered at r=1.62500052e+00 (|T^5| = 1.76229633e+00) ==> Suspected discontinuity encountered at r=1.63500052e+00 (|T^5| = 1.57558341e+00) ==> Suspected discontinuity encountered at r=1.64500052e+00 (|T^5| = 1.37817651e+00) ==> Suspected discontinuity encountered at r=1.65500052e+00 (|T^5| = 1.23206538e+00) ==> Suspected discontinuity encountered at r=1.66500052e+00 (|T^5| = 1.09298566e+00) ----------------------------------------------------------------------------------------------------- DIMER Bk--Mo ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.22000127e+00 -2.37222316e+00 34 69 none Cutoff separation: 1.14748000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.21190690e-03 ** NO ** 2nd-Deriv -7.39002053e-04 ** NO ** 3rd-Deriv 5.14808536e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.61000,11.47480] at 987 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BkMo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BkMo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BkMo.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BkMo.dat") ==> Suspected discontinuity encountered at r=1.63000063e+00 (|T^5| = 8.11317217e+00) ==> Suspected discontinuity encountered at r=1.64000063e+00 (|T^5| = 7.09566202e+00) ==> Suspected discontinuity encountered at r=1.65000063e+00 (|T^5| = 6.34346742e+00) ==> Suspected discontinuity encountered at r=1.66000063e+00 (|T^5| = 5.59274386e+00) ==> Suspected discontinuity encountered at r=1.67000063e+00 (|T^5| = 4.98010429e+00) ==> Suspected discontinuity encountered at r=1.68000063e+00 (|T^5| = 4.40730323e+00) ==> Suspected discontinuity encountered at r=1.69000063e+00 (|T^5| = 3.90371429e+00) ==> Suspected discontinuity encountered at r=1.70000063e+00 (|T^5| = 3.50270273e+00) ==> Suspected discontinuity encountered at r=1.71000063e+00 (|T^5| = 3.13790185e+00) ==> Suspected discontinuity encountered at r=1.72000063e+00 (|T^5| = 2.68620932e+00) ==> Suspected discontinuity encountered at r=1.73000063e+00 (|T^5| = 2.49009864e+00) ==> Suspected discontinuity encountered at r=1.74000063e+00 (|T^5| = 2.20163205e+00) ==> Suspected discontinuity encountered at r=1.75000063e+00 (|T^5| = 1.93191330e+00) ==> Suspected discontinuity encountered at r=1.76000063e+00 (|T^5| = 1.76263714e+00) ==> Suspected discontinuity encountered at r=1.77000063e+00 (|T^5| = 1.54919433e+00) ==> Suspected discontinuity encountered at r=1.78000063e+00 (|T^5| = 1.39194070e+00) ==> Suspected discontinuity encountered at r=1.79000063e+00 (|T^5| = 1.25208619e+00) ==> Suspected discontinuity encountered at r=1.80000063e+00 (|T^5| = 1.10269423e+00) ==> Suspected discontinuity encountered at r=1.81000063e+00 (|T^5| = 1.00684155e+00) ----------------------------------------------------------------------------------------------------- DIMER Bk--Mt ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.97000091e+00 -2.04715153e+00 34 68 none Cutoff separation: 1.05838850e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.13387922e-03 ** NO ** 2nd-Deriv -7.49686469e-04 ** NO ** 3rd-Deriv 5.65943920e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.48500,10.58389] at 910 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BkMt.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BkMt.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BkMt.dat") ==> Suspected discontinuity encountered at r=1.50500046e+00 (|T^5| = 1.02862699e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BkMt.dat") ==> Suspected discontinuity encountered at r=1.50500046e+00 (|T^5| = 1.29916170e+01) ==> Suspected discontinuity encountered at r=1.51500046e+00 (|T^5| = 1.13088751e+01) ==> Suspected discontinuity encountered at r=1.52500046e+00 (|T^5| = 9.98540140e+00) ==> Suspected discontinuity encountered at r=1.53500046e+00 (|T^5| = 8.72270311e+00) ==> Suspected discontinuity encountered at r=1.54500046e+00 (|T^5| = 7.67116232e+00) ==> Suspected discontinuity encountered at r=1.55500046e+00 (|T^5| = 6.75470790e+00) ==> Suspected discontinuity encountered at r=1.56500046e+00 (|T^5| = 5.94576009e+00) ==> Suspected discontinuity encountered at r=1.57500046e+00 (|T^5| = 5.21197900e+00) ==> Suspected discontinuity encountered at r=1.58500046e+00 (|T^5| = 4.62463632e+00) ==> Suspected discontinuity encountered at r=1.59500046e+00 (|T^5| = 4.06052044e+00) ==> Suspected discontinuity encountered at r=1.60500046e+00 (|T^5| = 3.59354213e+00) ==> Suspected discontinuity encountered at r=1.61500046e+00 (|T^5| = 3.16036780e+00) ==> Suspected discontinuity encountered at r=1.62500046e+00 (|T^5| = 2.81615472e+00) ==> Suspected discontinuity encountered at r=1.63500046e+00 (|T^5| = 2.47487100e+00) ==> Suspected discontinuity encountered at r=1.64500046e+00 (|T^5| = 2.19555971e+00) ==> Suspected discontinuity encountered at r=1.65500046e+00 (|T^5| = 1.94739132e+00) ==> Suspected discontinuity encountered at r=1.66500046e+00 (|T^5| = 1.72966618e+00) ==> Suspected discontinuity encountered at r=1.67500046e+00 (|T^5| = 1.52482309e+00) ==> Suspected discontinuity encountered at r=1.68500046e+00 (|T^5| = 1.36506084e+00) ==> Suspected discontinuity encountered at r=1.69500046e+00 (|T^5| = 1.19803876e+00) ==> Suspected discontinuity encountered at r=1.70500046e+00 (|T^5| = 1.09995305e+00) ----------------------------------------------------------------------------------------------------- DIMER Bk--N ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.39000232e+00 -3.50224241e+00 33 66 none Cutoff separation: 8.51700000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.41058672e-03 ** NO ** 2nd-Deriv -1.98065694e-03 ** NO ** 3rd-Deriv 1.85809227e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.19500,8.51700] at 733 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BkN.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BkN.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BkN.dat") ==> Suspected discontinuity encountered at r=1.21500116e+00 (|T^5| = 7.47617014e+00) ==> Suspected discontinuity encountered at r=1.22500116e+00 (|T^5| = 6.40116711e+00) ==> Suspected discontinuity encountered at r=1.23500116e+00 (|T^5| = 5.48770216e+00) ==> Suspected discontinuity encountered at r=1.24500116e+00 (|T^5| = 4.71037644e+00) ==> Suspected discontinuity encountered at r=1.25500116e+00 (|T^5| = 4.04806269e+00) ==> Suspected discontinuity encountered at r=1.26500116e+00 (|T^5| = 3.48305881e+00) ==> Suspected discontinuity encountered at r=1.27500116e+00 (|T^5| = 3.00045879e+00) ==> Suspected discontinuity encountered at r=1.28500116e+00 (|T^5| = 2.58768978e+00) ==> Suspected discontinuity encountered at r=1.29500116e+00 (|T^5| = 2.23427939e+00) ==> Suspected discontinuity encountered at r=1.30500116e+00 (|T^5| = 1.93130487e+00) ==> Suspected discontinuity encountered at r=1.31500116e+00 (|T^5| = 1.67124987e+00) ==> Suspected discontinuity encountered at r=1.32500116e+00 (|T^5| = 1.44778308e+00) ==> Suspected discontinuity encountered at r=1.33500116e+00 (|T^5| = 1.25557851e+00) ==> Suspected discontinuity encountered at r=1.34500116e+00 (|T^5| = 1.08999711e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BkN.dat") ==> Suspected discontinuity encountered at r=1.21500116e+00 (|T^5| = 1.16565378e+02) ==> Suspected discontinuity encountered at r=1.22500116e+00 (|T^5| = 9.89473596e+01) ==> Suspected discontinuity encountered at r=1.23500116e+00 (|T^5| = 8.41612798e+01) ==> Suspected discontinuity encountered at r=1.24500116e+00 (|T^5| = 7.16802682e+01) ==> Suspected discontinuity encountered at r=1.25500116e+00 (|T^5| = 6.10607213e+01) ==> Suspected discontinuity encountered at r=1.26500116e+00 (|T^5| = 5.21870463e+01) ==> Suspected discontinuity encountered at r=1.27500116e+00 (|T^5| = 4.45596985e+01) ==> Suspected discontinuity encountered at r=1.28500116e+00 (|T^5| = 3.81578981e+01) ==> Suspected discontinuity encountered at r=1.29500116e+00 (|T^5| = 3.26827176e+01) ==> Suspected discontinuity encountered at r=1.30500116e+00 (|T^5| = 2.80357126e+01) ==> Suspected discontinuity encountered at r=1.31500116e+00 (|T^5| = 2.40774229e+01) ==> Suspected discontinuity encountered at r=1.32500116e+00 (|T^5| = 2.07092445e+01) ==> Suspected discontinuity encountered at r=1.33500116e+00 (|T^5| = 1.78138453e+01) ==> Suspected discontinuity encountered at r=1.34500116e+00 (|T^5| = 1.53553212e+01) ==> Suspected discontinuity encountered at r=1.35500116e+00 (|T^5| = 1.32549111e+01) ==> Suspected discontinuity encountered at r=1.36500116e+00 (|T^5| = 1.14321677e+01) ==> Suspected discontinuity encountered at r=1.37500116e+00 (|T^5| = 9.89207096e+00) ==> Suspected discontinuity encountered at r=1.38500116e+00 (|T^5| = 8.56516825e+00) ==> Suspected discontinuity encountered at r=1.39500116e+00 (|T^5| = 7.40767285e+00) ==> Suspected discontinuity encountered at r=1.40500116e+00 (|T^5| = 6.43394828e+00) ==> Suspected discontinuity encountered at r=1.41500116e+00 (|T^5| = 5.58705165e+00) ==> Suspected discontinuity encountered at r=1.42500116e+00 (|T^5| = 4.83908746e+00) ==> Suspected discontinuity encountered at r=1.43500116e+00 (|T^5| = 4.23181513e+00) ==> Suspected discontinuity encountered at r=1.44500116e+00 (|T^5| = 3.66482886e+00) ==> Suspected discontinuity encountered at r=1.45500116e+00 (|T^5| = 3.20471948e+00) ==> Suspected discontinuity encountered at r=1.46500116e+00 (|T^5| = 2.79155634e+00) ==> Suspected discontinuity encountered at r=1.47500116e+00 (|T^5| = 2.43687188e+00) ==> Suspected discontinuity encountered at r=1.48500116e+00 (|T^5| = 2.13286391e+00) ==> Suspected discontinuity encountered at r=1.49500116e+00 (|T^5| = 1.86114608e+00) ==> Suspected discontinuity encountered at r=1.50500116e+00 (|T^5| = 1.63219843e+00) ==> Suspected discontinuity encountered at r=1.51500116e+00 (|T^5| = 1.42920918e+00) ==> Suspected discontinuity encountered at r=1.52500116e+00 (|T^5| = 1.25346955e+00) ==> Suspected discontinuity encountered at r=1.53500116e+00 (|T^5| = 1.10046781e+00) ==> Suspected discontinuity encountered at r=8.48500116e+00 (|T^5| = 5.06059696e+01) ----------------------------------------------------------------------------------------------------- DIMER Bk--Na ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.33999807e+00 -9.62538480e-01 33 66 none Cutoff separation: 1.19024000e+01 -2.03872444e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.03872444e-12 yes 1st-Deriv 4.74074902e-04 ** NO ** 2nd-Deriv -2.78694611e-04 ** NO ** 3rd-Deriv 1.87192427e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.67000,11.90240] at 1024 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BkNa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BkNa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BkNa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BkNa.dat") ==> Suspected discontinuity encountered at r=1.68999903e+00 (|T^5| = 2.45459185e+00) ==> Suspected discontinuity encountered at r=1.69999903e+00 (|T^5| = 2.19954589e+00) ==> Suspected discontinuity encountered at r=1.70999903e+00 (|T^5| = 1.98813182e+00) ==> Suspected discontinuity encountered at r=1.71999903e+00 (|T^5| = 1.67946658e+00) ==> Suspected discontinuity encountered at r=1.72999903e+00 (|T^5| = 1.57563158e+00) ==> Suspected discontinuity encountered at r=1.73999903e+00 (|T^5| = 1.37711096e+00) ==> Suspected discontinuity encountered at r=1.74999903e+00 (|T^5| = 1.22682533e+00) ==> Suspected discontinuity encountered at r=1.75999903e+00 (|T^5| = 1.10314149e+00) ==> Suspected discontinuity encountered at r=1.18699990e+01 (|T^5| = 8.17621012e+00) ----------------------------------------------------------------------------------------------------- DIMER Bk--Nb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.32000141e+00 -2.57633555e+00 33 66 none Cutoff separation: 1.18311500e+01 -6.20302290e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -6.20302290e-12 yes 1st-Deriv 1.27654658e-03 ** NO ** 2nd-Deriv -7.54963325e-04 ** NO ** 3rd-Deriv 5.10144404e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.66000,11.83115] at 1018 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BkNb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BkNb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BkNb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BkNb.dat") ==> Suspected discontinuity encountered at r=1.68000071e+00 (|T^5| = 6.91107819e+00) ==> Suspected discontinuity encountered at r=1.69000071e+00 (|T^5| = 6.14370758e+00) ==> Suspected discontinuity encountered at r=1.70000071e+00 (|T^5| = 5.44255051e+00) ==> Suspected discontinuity encountered at r=1.71000071e+00 (|T^5| = 4.96141669e+00) ==> Suspected discontinuity encountered at r=1.72000071e+00 (|T^5| = 4.20338386e+00) ==> Suspected discontinuity encountered at r=1.73000071e+00 (|T^5| = 3.89451682e+00) ==> Suspected discontinuity encountered at r=1.74000071e+00 (|T^5| = 3.44758173e+00) ==> Suspected discontinuity encountered at r=1.75000071e+00 (|T^5| = 3.04406571e+00) ==> Suspected discontinuity encountered at r=1.76000071e+00 (|T^5| = 2.76145686e+00) ==> Suspected discontinuity encountered at r=1.77000071e+00 (|T^5| = 2.41476537e+00) ==> Suspected discontinuity encountered at r=1.78000071e+00 (|T^5| = 2.19894001e+00) ==> Suspected discontinuity encountered at r=1.79000071e+00 (|T^5| = 1.94418362e+00) ==> Suspected discontinuity encountered at r=1.80000071e+00 (|T^5| = 1.75532665e+00) ==> Suspected discontinuity encountered at r=1.81000071e+00 (|T^5| = 1.55362945e+00) ==> Suspected discontinuity encountered at r=1.82000071e+00 (|T^5| = 1.40667693e+00) ==> Suspected discontinuity encountered at r=1.83000071e+00 (|T^5| = 1.24885989e+00) ==> Suspected discontinuity encountered at r=1.84000071e+00 (|T^5| = 1.13518388e+00) ==> Suspected discontinuity encountered at r=1.85000071e+00 (|T^5| = 1.00808641e+00) ==> Suspected discontinuity encountered at r=1.18000007e+01 (|T^5| = 1.05875338e+01) ----------------------------------------------------------------------------------------------------- DIMER Bk--Nd ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.68999858e+00 -1.01522384e+00 34 68 none Cutoff separation: 1.31497000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 4.52586227e-04 ** NO ** 2nd-Deriv -2.40828740e-04 ** NO ** 3rd-Deriv 1.46369526e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.84500,13.14970] at 1131 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BkNd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BkNd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BkNd.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BkNd.dat") ==> Suspected discontinuity encountered at r=1.86499929e+00 (|T^5| = 1.19108479e+00) ==> Suspected discontinuity encountered at r=1.87499929e+00 (|T^5| = 1.09073012e+00) ----------------------------------------------------------------------------------------------------- DIMER Bk--Ne ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.25999876e+00 -6.77225563e-02 31 62 none Cutoff separation: 8.05373500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 4.92940265e-05 ** NO ** 2nd-Deriv -4.28275519e-05 ** NO ** 3rd-Deriv 4.24864998e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.13000,8.05374] at 693 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BkNe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BkNe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BkNe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BkNe.dat") ==> Suspected discontinuity encountered at r=1.14999938e+00 (|T^5| = 3.44427293e+00) ==> Suspected discontinuity encountered at r=1.15999938e+00 (|T^5| = 2.89946525e+00) ==> Suspected discontinuity encountered at r=1.16999938e+00 (|T^5| = 2.44356358e+00) ==> Suspected discontinuity encountered at r=1.17999938e+00 (|T^5| = 2.06188741e+00) ==> Suspected discontinuity encountered at r=1.18999938e+00 (|T^5| = 1.74277895e+00) ==> Suspected discontinuity encountered at r=1.19999938e+00 (|T^5| = 1.47520111e+00) ==> Suspected discontinuity encountered at r=1.20999938e+00 (|T^5| = 1.24974495e+00) ==> Suspected discontinuity encountered at r=1.21999938e+00 (|T^5| = 1.06167961e+00) ----------------------------------------------------------------------------------------------------- DIMER Bk--Nh ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.03999764e+00 -8.08167548e-01 34 68 none Cutoff separation: 1.08333400e+01 -3.45870554e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -3.45870554e-12 yes 1st-Deriv 4.37318275e-04 ** NO ** 2nd-Deriv -2.82456389e-04 ** NO ** 3rd-Deriv 2.08441057e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.52000,10.83334] at 932 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BkNh.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BkNh.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BkNh.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BkNh.dat") ==> Suspected discontinuity encountered at r=1.53999882e+00 (|T^5| = 4.25515179e+00) ==> Suspected discontinuity encountered at r=1.54999882e+00 (|T^5| = 3.77038447e+00) ==> Suspected discontinuity encountered at r=1.55999882e+00 (|T^5| = 3.30349637e+00) ==> Suspected discontinuity encountered at r=1.56999882e+00 (|T^5| = 2.90323668e+00) ==> Suspected discontinuity encountered at r=1.57999882e+00 (|T^5| = 2.57172871e+00) ==> Suspected discontinuity encountered at r=1.58999882e+00 (|T^5| = 2.25444085e+00) ==> Suspected discontinuity encountered at r=1.59999882e+00 (|T^5| = 1.99786484e+00) ==> Suspected discontinuity encountered at r=1.60999882e+00 (|T^5| = 1.75947914e+00) ==> Suspected discontinuity encountered at r=1.61999882e+00 (|T^5| = 1.55891041e+00) ==> Suspected discontinuity encountered at r=1.62999882e+00 (|T^5| = 1.37388943e+00) ==> Suspected discontinuity encountered at r=1.63999882e+00 (|T^5| = 1.22400469e+00) ==> Suspected discontinuity encountered at r=1.64999882e+00 (|T^5| = 1.07309763e+00) ==> Suspected discontinuity encountered at r=1.07999988e+01 (|T^5| = 3.55342953e+00) ----------------------------------------------------------------------------------------------------- DIMER Bk--Ni ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.92000083e+00 -1.61563737e+00 34 68 none Cutoff separation: 1.04057100e+01 -3.43734785e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -3.43734785e-12 yes 1st-Deriv 9.10192118e-04 ** NO ** 2nd-Deriv -6.12036752e-04 ** NO ** 3rd-Deriv 4.70218847e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.46000,10.40571] at 895 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BkNi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BkNi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BkNi.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BkNi.dat") ==> Suspected discontinuity encountered at r=1.48000042e+00 (|T^5| = 1.15945910e+01) ==> Suspected discontinuity encountered at r=1.49000042e+00 (|T^5| = 1.02151644e+01) ==> Suspected discontinuity encountered at r=1.50000042e+00 (|T^5| = 8.88843166e+00) ==> Suspected discontinuity encountered at r=1.51000042e+00 (|T^5| = 7.81715896e+00) ==> Suspected discontinuity encountered at r=1.52000042e+00 (|T^5| = 6.83422069e+00) ==> Suspected discontinuity encountered at r=1.53000042e+00 (|T^5| = 6.00018183e+00) ==> Suspected discontinuity encountered at r=1.54000042e+00 (|T^5| = 5.27656622e+00) ==> Suspected discontinuity encountered at r=1.55000042e+00 (|T^5| = 4.62316759e+00) ==> Suspected discontinuity encountered at r=1.56000042e+00 (|T^5| = 4.08518589e+00) ==> Suspected discontinuity encountered at r=1.57000042e+00 (|T^5| = 3.58295685e+00) ==> Suspected discontinuity encountered at r=1.58000042e+00 (|T^5| = 3.15269454e+00) ==> Suspected discontinuity encountered at r=1.59000042e+00 (|T^5| = 2.79856693e+00) ==> Suspected discontinuity encountered at r=1.60000042e+00 (|T^5| = 2.45238320e+00) ==> Suspected discontinuity encountered at r=1.61000042e+00 (|T^5| = 2.16956892e+00) ==> Suspected discontinuity encountered at r=1.62000042e+00 (|T^5| = 1.92359554e+00) ==> Suspected discontinuity encountered at r=1.63000042e+00 (|T^5| = 1.69499946e+00) ==> Suspected discontinuity encountered at r=1.64000042e+00 (|T^5| = 1.50311939e+00) ==> Suspected discontinuity encountered at r=1.65000042e+00 (|T^5| = 1.32931166e+00) ==> Suspected discontinuity encountered at r=1.66000042e+00 (|T^5| = 1.18201918e+00) ==> Suspected discontinuity encountered at r=1.67000042e+00 (|T^5| = 1.04564736e+00) ----------------------------------------------------------------------------------------------------- DIMER Bk--No ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.43999821e+00 -3.84165089e-01 33 67 none Cutoff separation: 1.22588000e+01 -2.89338486e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.89338486e-13 yes 1st-Deriv 1.83706631e-04 ** NO ** 2nd-Deriv -1.04855937e-04 ** NO ** 3rd-Deriv 6.83816079e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.72000,12.25880] at 1054 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BkNo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BkNo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BkNo.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BkNo.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Bk--Np ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.58000290e+00 -1.91532755e+00 33 66 none Cutoff separation: 1.27577000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 8.80095664e-04 ** NO ** 2nd-Deriv -4.82703646e-04 ** NO ** 3rd-Deriv 3.02390276e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.79000,12.75770] at 1097 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BkNp.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BkNp.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BkNp.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BkNp.dat") ==> Suspected discontinuity encountered at r=1.81000145e+00 (|T^5| = 2.85369720e+00) ==> Suspected discontinuity encountered at r=1.82000145e+00 (|T^5| = 2.57930072e+00) ==> Suspected discontinuity encountered at r=1.83000145e+00 (|T^5| = 2.31380043e+00) ==> Suspected discontinuity encountered at r=1.84000145e+00 (|T^5| = 2.06625515e+00) ==> Suspected discontinuity encountered at r=1.85000145e+00 (|T^5| = 1.85388038e+00) ==> Suspected discontinuity encountered at r=1.86000145e+00 (|T^5| = 1.68329669e+00) ==> Suspected discontinuity encountered at r=1.87000145e+00 (|T^5| = 1.47844247e+00) ==> Suspected discontinuity encountered at r=1.88000145e+00 (|T^5| = 1.35586755e+00) ==> Suspected discontinuity encountered at r=1.89000145e+00 (|T^5| = 1.22524557e+00) ==> Suspected discontinuity encountered at r=1.90000145e+00 (|T^5| = 1.06911173e+00) ----------------------------------------------------------------------------------------------------- DIMER Bk--O ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.34000224e+00 -2.53903515e+00 32 64 none Cutoff separation: 8.33882501e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.78494735e-03 ** NO ** 2nd-Deriv -1.49777906e-03 ** NO ** 3rd-Deriv 1.43498959e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.17000,8.33883] at 717 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BkO.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BkO.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BkO.dat") ==> Suspected discontinuity encountered at r=1.19000112e+00 (|T^5| = 6.23391043e+00) ==> Suspected discontinuity encountered at r=1.20000112e+00 (|T^5| = 5.32030875e+00) ==> Suspected discontinuity encountered at r=1.21000112e+00 (|T^5| = 4.54653915e+00) ==> Suspected discontinuity encountered at r=1.22000112e+00 (|T^5| = 3.89033418e+00) ==> Suspected discontinuity encountered at r=1.23000112e+00 (|T^5| = 3.33303842e+00) ==> Suspected discontinuity encountered at r=1.24000112e+00 (|T^5| = 2.85913817e+00) ==> Suspected discontinuity encountered at r=1.25000112e+00 (|T^5| = 2.45563130e+00) ==> Suspected discontinuity encountered at r=1.26000112e+00 (|T^5| = 2.11161190e+00) ==> Suspected discontinuity encountered at r=1.27000112e+00 (|T^5| = 1.81794970e+00) ==> Suspected discontinuity encountered at r=1.28000112e+00 (|T^5| = 1.56694114e+00) ==> Suspected discontinuity encountered at r=1.29000112e+00 (|T^5| = 1.35217412e+00) ==> Suspected discontinuity encountered at r=1.30000112e+00 (|T^5| = 1.16812377e+00) ==> Suspected discontinuity encountered at r=1.31000112e+00 (|T^5| = 1.01029127e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BkO.dat") ==> Suspected discontinuity encountered at r=1.19000112e+00 (|T^5| = 9.92498398e+01) ==> Suspected discontinuity encountered at r=1.20000112e+00 (|T^5| = 8.38945210e+01) ==> Suspected discontinuity encountered at r=1.21000112e+00 (|T^5| = 7.12279125e+01) ==> Suspected discontinuity encountered at r=1.22000112e+00 (|T^5| = 6.03544899e+01) ==> Suspected discontinuity encountered at r=1.23000112e+00 (|T^5| = 5.13431612e+01) ==> Suspected discontinuity encountered at r=1.24000112e+00 (|T^5| = 4.36625412e+01) ==> Suspected discontinuity encountered at r=1.25000112e+00 (|T^5| = 3.72200511e+01) ==> Suspected discontinuity encountered at r=1.26000112e+00 (|T^5| = 3.17360744e+01) ==> Suspected discontinuity encountered at r=1.27000112e+00 (|T^5| = 2.71291392e+01) ==> Suspected discontinuity encountered at r=1.28000112e+00 (|T^5| = 2.31828468e+01) ==> Suspected discontinuity encountered at r=1.29000112e+00 (|T^5| = 1.98590773e+01) ==> Suspected discontinuity encountered at r=1.30000112e+00 (|T^5| = 1.70222355e+01) ==> Suspected discontinuity encountered at r=1.31000112e+00 (|T^5| = 1.46194260e+01) ==> Suspected discontinuity encountered at r=1.32000112e+00 (|T^5| = 1.25458081e+01) ==> Suspected discontinuity encountered at r=1.33000112e+00 (|T^5| = 1.08108314e+01) ==> Suspected discontinuity encountered at r=1.34000112e+00 (|T^5| = 9.29697523e+00) ==> Suspected discontinuity encountered at r=1.35000112e+00 (|T^5| = 8.02106992e+00) ==> Suspected discontinuity encountered at r=1.36000112e+00 (|T^5| = 6.92531218e+00) ==> Suspected discontinuity encountered at r=1.37000112e+00 (|T^5| = 5.98111491e+00) ==> Suspected discontinuity encountered at r=1.38000112e+00 (|T^5| = 5.17246547e+00) ==> Suspected discontinuity encountered at r=1.39000112e+00 (|T^5| = 4.48081040e+00) ==> Suspected discontinuity encountered at r=1.40000112e+00 (|T^5| = 3.88671965e+00) ==> Suspected discontinuity encountered at r=1.41000112e+00 (|T^5| = 3.36335300e+00) ==> Suspected discontinuity encountered at r=1.42000112e+00 (|T^5| = 2.93067364e+00) ==> Suspected discontinuity encountered at r=1.43000112e+00 (|T^5| = 2.54141095e+00) ==> Suspected discontinuity encountered at r=1.44000112e+00 (|T^5| = 2.21601846e+00) ==> Suspected discontinuity encountered at r=1.45000112e+00 (|T^5| = 1.92567027e+00) ==> Suspected discontinuity encountered at r=1.46000112e+00 (|T^5| = 1.68361737e+00) ==> Suspected discontinuity encountered at r=1.47000112e+00 (|T^5| = 1.46484647e+00) ==> Suspected discontinuity encountered at r=1.48000112e+00 (|T^5| = 1.28405215e+00) ==> Suspected discontinuity encountered at r=1.49000112e+00 (|T^5| = 1.11774565e+00) ----------------------------------------------------------------------------------------------------- DIMER Bk--Og ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.24999907e+00 -1.55988340e-01 33 66 none Cutoff separation: 1.15817000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 7.89548138e-05 ** NO ** 2nd-Deriv -4.77013492e-05 ** NO ** 3rd-Deriv 3.29171531e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.62500,11.58170] at 996 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BkOg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BkOg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BkOg.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BkOg.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Bk--Os ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.12000113e+00 -2.31522516e+00 33 66 none Cutoff separation: 1.11184500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.22068961e-03 ** NO ** 2nd-Deriv -7.68218897e-04 ** NO ** 3rd-Deriv 5.52219387e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.56000,11.11845] at 956 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BkOs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BkOs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BkOs.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BkOs.dat") ==> Suspected discontinuity encountered at r=1.58000056e+00 (|T^5| = 1.00165663e+01) ==> Suspected discontinuity encountered at r=1.59000056e+00 (|T^5| = 8.84450846e+00) ==> Suspected discontinuity encountered at r=1.60000056e+00 (|T^5| = 7.81653908e+00) ==> Suspected discontinuity encountered at r=1.61000056e+00 (|T^5| = 6.87665203e+00) ==> Suspected discontinuity encountered at r=1.62000056e+00 (|T^5| = 6.10563452e+00) ==> Suspected discontinuity encountered at r=1.63000056e+00 (|T^5| = 5.37798972e+00) ==> Suspected discontinuity encountered at r=1.64000056e+00 (|T^5| = 4.77326974e+00) ==> Suspected discontinuity encountered at r=1.65000056e+00 (|T^5| = 4.22999136e+00) ==> Suspected discontinuity encountered at r=1.66000056e+00 (|T^5| = 3.73305322e+00) ==> Suspected discontinuity encountered at r=1.67000056e+00 (|T^5| = 3.33424029e+00) ==> Suspected discontinuity encountered at r=1.68000056e+00 (|T^5| = 2.93357699e+00) ==> Suspected discontinuity encountered at r=1.69000056e+00 (|T^5| = 2.63381129e+00) ==> Suspected discontinuity encountered at r=1.70000056e+00 (|T^5| = 2.30702817e+00) ==> Suspected discontinuity encountered at r=1.71000056e+00 (|T^5| = 2.13038081e+00) ==> Suspected discontinuity encountered at r=1.72000056e+00 (|T^5| = 1.76973968e+00) ==> Suspected discontinuity encountered at r=1.73000056e+00 (|T^5| = 1.68080104e+00) ==> Suspected discontinuity encountered at r=1.74000056e+00 (|T^5| = 1.45483166e+00) ==> Suspected discontinuity encountered at r=1.75000056e+00 (|T^5| = 1.30681425e+00) ==> Suspected discontinuity encountered at r=1.76000056e+00 (|T^5| = 1.17110470e+00) ==> Suspected discontinuity encountered at r=1.77000056e+00 (|T^5| = 1.03587812e+00) ----------------------------------------------------------------------------------------------------- DIMER Bk--P ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.74999834e+00 -2.51515690e+00 32 64 none Cutoff separation: 9.79989499e+00 -8.61524784e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -8.61524784e-12 yes 1st-Deriv 1.50453770e-03 ** NO ** 2nd-Deriv -1.07423130e-03 ** NO ** 3rd-Deriv 8.76335931e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.37500,9.79989] at 843 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BkP.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BkP.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BkP.dat") ==> Suspected discontinuity encountered at r=1.39499917e+00 (|T^5| = 2.11333008e+00) ==> Suspected discontinuity encountered at r=1.40499917e+00 (|T^5| = 1.84587164e+00) ==> Suspected discontinuity encountered at r=1.41499917e+00 (|T^5| = 1.61376526e+00) ==> Suspected discontinuity encountered at r=1.42499917e+00 (|T^5| = 1.41219546e+00) ==> Suspected discontinuity encountered at r=1.43499917e+00 (|T^5| = 1.23694160e+00) ==> Suspected discontinuity encountered at r=1.44499917e+00 (|T^5| = 1.08444207e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BkP.dat") ==> Suspected discontinuity encountered at r=1.39499917e+00 (|T^5| = 2.86769728e+01) ==> Suspected discontinuity encountered at r=1.40499917e+00 (|T^5| = 2.49574111e+01) ==> Suspected discontinuity encountered at r=1.41499917e+00 (|T^5| = 2.15404269e+01) ==> Suspected discontinuity encountered at r=1.42499917e+00 (|T^5| = 1.88312467e+01) ==> Suspected discontinuity encountered at r=1.43499917e+00 (|T^5| = 1.62949191e+01) ==> Suspected discontinuity encountered at r=1.44499917e+00 (|T^5| = 1.42275034e+01) ==> Suspected discontinuity encountered at r=1.45499917e+00 (|T^5| = 1.24134291e+01) ==> Suspected discontinuity encountered at r=1.46499917e+00 (|T^5| = 1.07963175e+01) ==> Suspected discontinuity encountered at r=1.47499917e+00 (|T^5| = 9.43203154e+00) ==> Suspected discontinuity encountered at r=1.48499917e+00 (|T^5| = 8.26341541e+00) ==> Suspected discontinuity encountered at r=1.49499917e+00 (|T^5| = 7.20527804e+00) ==> Suspected discontinuity encountered at r=1.50499917e+00 (|T^5| = 6.32255591e+00) ==> Suspected discontinuity encountered at r=1.51499917e+00 (|T^5| = 5.53398299e+00) ==> Suspected discontinuity encountered at r=1.52499917e+00 (|T^5| = 4.85101080e+00) ==> Suspected discontinuity encountered at r=1.53499917e+00 (|T^5| = 4.26728791e+00) ==> Suspected discontinuity encountered at r=1.54499917e+00 (|T^5| = 3.73567496e+00) ==> Suspected discontinuity encountered at r=1.55499917e+00 (|T^5| = 3.29833383e+00) ==> Suspected discontinuity encountered at r=1.56499917e+00 (|T^5| = 2.89513205e+00) ==> Suspected discontinuity encountered at r=1.57499917e+00 (|T^5| = 2.54360653e+00) ==> Suspected discontinuity encountered at r=1.58499917e+00 (|T^5| = 2.25754485e+00) ==> Suspected discontinuity encountered at r=1.59499917e+00 (|T^5| = 1.97534928e+00) ==> Suspected discontinuity encountered at r=1.60499917e+00 (|T^5| = 1.75565002e+00) ==> Suspected discontinuity encountered at r=1.61499917e+00 (|T^5| = 1.54232298e+00) ==> Suspected discontinuity encountered at r=1.62499917e+00 (|T^5| = 1.37115782e+00) ==> Suspected discontinuity encountered at r=1.63499917e+00 (|T^5| = 1.20663606e+00) ==> Suspected discontinuity encountered at r=1.64499917e+00 (|T^5| = 1.06903953e+00) ----------------------------------------------------------------------------------------------------- DIMER Bk--Pa ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.67999744e+00 -1.21272469e+00 34 69 none Cutoff separation: 1.31140500e+01 -1.42734761e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.42734761e-12 yes 1st-Deriv 5.42104267e-04 ** NO ** 2nd-Deriv -2.89242523e-04 ** NO ** 3rd-Deriv 1.76327298e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.84000,13.11405] at 1128 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BkPa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BkPa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BkPa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BkPa.dat") ==> Suspected discontinuity encountered at r=1.85999872e+00 (|T^5| = 1.45396550e+00) ==> Suspected discontinuity encountered at r=1.86999872e+00 (|T^5| = 1.33902548e+00) ==> Suspected discontinuity encountered at r=1.87999872e+00 (|T^5| = 1.17557091e+00) ==> Suspected discontinuity encountered at r=1.88999872e+00 (|T^5| = 1.07468806e+00) ==> Suspected discontinuity encountered at r=1.30799987e+01 (|T^5| = 1.07591150e+00) ----------------------------------------------------------------------------------------------------- DIMER Bk--Pb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.13999779e+00 -1.03932902e+00 33 66 none Cutoff separation: 1.11897000e+01 -1.02066489e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.02066489e-12 yes 1st-Deriv 5.44494323e-04 ** NO ** 2nd-Deriv -3.40479574e-04 ** NO ** 3rd-Deriv 2.43257851e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.57000,11.18970] at 962 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BkPb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BkPb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BkPb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BkPb.dat") ==> Suspected discontinuity encountered at r=1.58999889e+00 (|T^5| = 4.30406405e+00) ==> Suspected discontinuity encountered at r=1.59999889e+00 (|T^5| = 3.77476754e+00) ==> Suspected discontinuity encountered at r=1.60999889e+00 (|T^5| = 3.33493418e+00) ==> Suspected discontinuity encountered at r=1.61999889e+00 (|T^5| = 2.96522760e+00) ==> Suspected discontinuity encountered at r=1.62999889e+00 (|T^5| = 2.60129881e+00) ==> Suspected discontinuity encountered at r=1.63999889e+00 (|T^5| = 2.31559794e+00) ==> Suspected discontinuity encountered at r=1.64999889e+00 (|T^5| = 2.04760861e+00) ==> Suspected discontinuity encountered at r=1.65999889e+00 (|T^5| = 1.81587847e+00) ==> Suspected discontinuity encountered at r=1.66999889e+00 (|T^5| = 1.60928215e+00) ==> Suspected discontinuity encountered at r=1.67999889e+00 (|T^5| = 1.42821634e+00) ==> Suspected discontinuity encountered at r=1.68999889e+00 (|T^5| = 1.26840361e+00) ==> Suspected discontinuity encountered at r=1.69999889e+00 (|T^5| = 1.12815202e+00) ==> Suspected discontinuity encountered at r=1.70999889e+00 (|T^5| = 1.02060040e+00) ----------------------------------------------------------------------------------------------------- DIMER Bk--Pd ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.07000105e+00 -1.31302646e+00 34 68 none Cutoff separation: 1.09402450e+01 -1.51155997e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.51155997e-12 yes 1st-Deriv 7.03572156e-04 ** NO ** 2nd-Deriv -4.49984697e-04 ** NO ** 3rd-Deriv 3.28825084e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.53500,10.94024] at 941 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BkPd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BkPd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BkPd.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BkPd.dat") ==> Suspected discontinuity encountered at r=1.55500052e+00 (|T^5| = 6.43643009e+00) ==> Suspected discontinuity encountered at r=1.56500052e+00 (|T^5| = 5.68001202e+00) ==> Suspected discontinuity encountered at r=1.57500052e+00 (|T^5| = 4.97893624e+00) ==> Suspected discontinuity encountered at r=1.58500052e+00 (|T^5| = 4.40208749e+00) ==> Suspected discontinuity encountered at r=1.59500052e+00 (|T^5| = 3.89076503e+00) ==> Suspected discontinuity encountered at r=1.60500052e+00 (|T^5| = 3.41325348e+00) ==> Suspected discontinuity encountered at r=1.61500052e+00 (|T^5| = 3.03607602e+00) ==> Suspected discontinuity encountered at r=1.62500052e+00 (|T^5| = 2.66805328e+00) ==> Suspected discontinuity encountered at r=1.63500052e+00 (|T^5| = 2.38025571e+00) ==> Suspected discontinuity encountered at r=1.64500052e+00 (|T^5| = 2.08311030e+00) ==> Suspected discontinuity encountered at r=1.65500052e+00 (|T^5| = 1.86255409e+00) ==> Suspected discontinuity encountered at r=1.66500052e+00 (|T^5| = 1.65357080e+00) ==> Suspected discontinuity encountered at r=1.67500052e+00 (|T^5| = 1.45215437e+00) ==> Suspected discontinuity encountered at r=1.68500052e+00 (|T^5| = 1.30498506e+00) ==> Suspected discontinuity encountered at r=1.69500052e+00 (|T^5| = 1.14550186e+00) ==> Suspected discontinuity encountered at r=1.70500052e+00 (|T^5| = 1.03965872e+00) ----------------------------------------------------------------------------------------------------- DIMER Bk--Pm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.67000191e+00 -2.01893249e+00 34 68 none Cutoff separation: 1.30784000e+01 -3.17026960e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -3.17026960e-12 yes 1st-Deriv 9.04962503e-04 ** NO ** 2nd-Deriv -4.84163579e-04 ** NO ** 3rd-Deriv 2.95959132e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.83500,13.07840] at 1125 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BkPm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BkPm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BkPm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BkPm.dat") ==> Suspected discontinuity encountered at r=1.85500096e+00 (|T^5| = 2.48141219e+00) ==> Suspected discontinuity encountered at r=1.86500096e+00 (|T^5| = 2.26348592e+00) ==> Suspected discontinuity encountered at r=1.87500096e+00 (|T^5| = 1.99901169e+00) ==> Suspected discontinuity encountered at r=1.88500096e+00 (|T^5| = 1.84403162e+00) ==> Suspected discontinuity encountered at r=1.89500096e+00 (|T^5| = 1.59959848e+00) ==> Suspected discontinuity encountered at r=1.90500096e+00 (|T^5| = 1.49467561e+00) ==> Suspected discontinuity encountered at r=1.91500096e+00 (|T^5| = 1.30416115e+00) ==> Suspected discontinuity encountered at r=1.92500096e+00 (|T^5| = 1.22217346e+00) ==> Suspected discontinuity encountered at r=1.93500096e+00 (|T^5| = 1.04819650e+00) ==> Suspected discontinuity encountered at r=1.30450010e+01 (|T^5| = 8.15453613e+00) ----------------------------------------------------------------------------------------------------- DIMER Bk--Po ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.08000218e+00 -1.54554830e+00 34 68 none Cutoff separation: 1.09758850e+01 -2.85541534e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.85541534e-12 yes 1st-Deriv 8.25477519e-04 ** NO ** 2nd-Deriv -5.26237571e-04 ** NO ** 3rd-Deriv 3.83297995e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.54000,10.97588] at 944 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BkPo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BkPo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BkPo.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BkPo.dat") ==> Suspected discontinuity encountered at r=1.56000109e+00 (|T^5| = 7.41089135e+00) ==> Suspected discontinuity encountered at r=1.57000109e+00 (|T^5| = 6.50317531e+00) ==> Suspected discontinuity encountered at r=1.58000109e+00 (|T^5| = 5.73698033e+00) ==> Suspected discontinuity encountered at r=1.59000109e+00 (|T^5| = 5.05380460e+00) ==> Suspected discontinuity encountered at r=1.60000109e+00 (|T^5| = 4.46960062e+00) ==> Suspected discontinuity encountered at r=1.61000109e+00 (|T^5| = 3.93366358e+00) ==> Suspected discontinuity encountered at r=1.62000109e+00 (|T^5| = 3.48472871e+00) ==> Suspected discontinuity encountered at r=1.63000109e+00 (|T^5| = 3.08808303e+00) ==> Suspected discontinuity encountered at r=1.64000109e+00 (|T^5| = 2.71485380e+00) ==> Suspected discontinuity encountered at r=1.65000109e+00 (|T^5| = 2.42713373e+00) ==> Suspected discontinuity encountered at r=1.66000109e+00 (|T^5| = 2.12899837e+00) ==> Suspected discontinuity encountered at r=1.67000109e+00 (|T^5| = 1.91280788e+00) ==> Suspected discontinuity encountered at r=1.68000109e+00 (|T^5| = 1.67322175e+00) ==> Suspected discontinuity encountered at r=1.69000109e+00 (|T^5| = 1.50430275e+00) ==> Suspected discontinuity encountered at r=1.70000109e+00 (|T^5| = 1.32446350e+00) ==> Suspected discontinuity encountered at r=1.71000109e+00 (|T^5| = 1.20950320e+00) ==> Suspected discontinuity encountered at r=1.72000109e+00 (|T^5| = 1.02399135e+00) ----------------------------------------------------------------------------------------------------- DIMER Bk--Pr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.71000085e+00 -1.27832406e+00 35 70 none Cutoff separation: 1.32209500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 5.66812701e-04 ** NO ** 2nd-Deriv -2.99988418e-04 ** NO ** 3rd-Deriv 1.81331001e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.85500,13.22095] at 1137 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BkPr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BkPr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BkPr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BkPr.dat") ==> Suspected discontinuity encountered at r=1.87500042e+00 (|T^5| = 1.45155664e+00) ==> Suspected discontinuity encountered at r=1.88500042e+00 (|T^5| = 1.31728525e+00) ==> Suspected discontinuity encountered at r=1.89500042e+00 (|T^5| = 1.17438790e+00) ==> Suspected discontinuity encountered at r=1.90500042e+00 (|T^5| = 1.05450021e+00) ----------------------------------------------------------------------------------------------------- DIMER Bk--Pt ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.03999764e+00 -1.98715272e+00 34 68 none Cutoff separation: 1.08333400e+01 -8.50439489e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -8.50439489e-12 yes 1st-Deriv 1.07529460e-03 ** NO ** 2nd-Deriv -6.94514380e-04 ** NO ** 3rd-Deriv 5.12522702e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.52000,10.83334] at 932 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BkPt.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BkPt.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BkPt.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BkPt.dat") ==> Suspected discontinuity encountered at r=1.53999882e+00 (|T^5| = 1.04615899e+01) ==> Suspected discontinuity encountered at r=1.54999882e+00 (|T^5| = 9.27312856e+00) ==> Suspected discontinuity encountered at r=1.55999882e+00 (|T^5| = 8.11837634e+00) ==> Suspected discontinuity encountered at r=1.56999882e+00 (|T^5| = 7.14415795e+00) ==> Suspected discontinuity encountered at r=1.57999882e+00 (|T^5| = 6.31840413e+00) ==> Suspected discontinuity encountered at r=1.58999882e+00 (|T^5| = 5.54662797e+00) ==> Suspected discontinuity encountered at r=1.59999882e+00 (|T^5| = 4.91105305e+00) ==> Suspected discontinuity encountered at r=1.60999882e+00 (|T^5| = 4.32667559e+00) ==> Suspected discontinuity encountered at r=1.61999882e+00 (|T^5| = 3.83293628e+00) ==> Suspected discontinuity encountered at r=1.62999882e+00 (|T^5| = 3.37850350e+00) ==> Suspected discontinuity encountered at r=1.63999882e+00 (|T^5| = 3.00877147e+00) ==> Suspected discontinuity encountered at r=1.64999882e+00 (|T^5| = 2.63957606e+00) ==> Suspected discontinuity encountered at r=1.65999882e+00 (|T^5| = 2.36714930e+00) ==> Suspected discontinuity encountered at r=1.66999882e+00 (|T^5| = 2.07292748e+00) ==> Suspected discontinuity encountered at r=1.67999882e+00 (|T^5| = 1.86642137e+00) ==> Suspected discontinuity encountered at r=1.68999882e+00 (|T^5| = 1.63644456e+00) ==> Suspected discontinuity encountered at r=1.69999882e+00 (|T^5| = 1.46223542e+00) ==> Suspected discontinuity encountered at r=1.70999882e+00 (|T^5| = 1.32381107e+00) ==> Suspected discontinuity encountered at r=1.71999882e+00 (|T^5| = 1.13189612e+00) ==> Suspected discontinuity encountered at r=1.72999882e+00 (|T^5| = 1.03841144e+00) ==> Suspected discontinuity encountered at r=1.07999988e+01 (|T^5| = 8.73730601e+00) ----------------------------------------------------------------------------------------------------- DIMER Bk--Pu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.54999950e+00 -7.67980970e-01 33 66 none Cutoff separation: 1.26507500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.55876638e-04 ** NO ** 2nd-Deriv -1.96839735e-04 ** NO ** 3rd-Deriv 1.24344521e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.77500,12.65075] at 1088 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BkPu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BkPu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BkPu.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BkPu.dat") ==> Suspected discontinuity encountered at r=1.79499975e+00 (|T^5| = 1.24235545e+00) ==> Suspected discontinuity encountered at r=1.80499975e+00 (|T^5| = 1.09178157e+00) ----------------------------------------------------------------------------------------------------- DIMER Bk--Ra ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.88999887e+00 -1.46641725e+00 35 70 none Cutoff separation: 1.38624000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 6.20124180e-04 ** NO ** 2nd-Deriv -3.13013709e-04 ** NO ** 3rd-Deriv 1.80457487e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.94500,13.86240] at 1192 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BkRa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BkRa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BkRa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BkRa.dat") ==> Suspected discontinuity encountered at r=1.96499943e+00 (|T^5| = 1.16727115e+00) ==> Suspected discontinuity encountered at r=1.97499943e+00 (|T^5| = 1.02549966e+00) ----------------------------------------------------------------------------------------------------- DIMER Bk--Rb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.87999773e+00 -7.67370948e-01 35 70 none Cutoff separation: 1.38267500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.25346846e-04 ** NO ** 2nd-Deriv -1.64646993e-04 ** NO ** 3rd-Deriv 9.51607727e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.94000,13.82675] at 1189 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BkRb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BkRb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BkRb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BkRb.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Bk--Re ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.18999785e+00 -2.36258747e+00 33 66 none Cutoff separation: 1.13679000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.21832108e-03 ** NO ** 2nd-Deriv -7.49906483e-04 ** NO ** 3rd-Deriv 5.27215155e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.59500,11.36790] at 978 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BkRe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BkRe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BkRe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BkRe.dat") ==> Suspected discontinuity encountered at r=1.61499893e+00 (|T^5| = 8.63442188e+00) ==> Suspected discontinuity encountered at r=1.62499893e+00 (|T^5| = 7.63118272e+00) ==> Suspected discontinuity encountered at r=1.63499893e+00 (|T^5| = 6.74497032e+00) ==> Suspected discontinuity encountered at r=1.64499893e+00 (|T^5| = 5.98273283e+00) ==> Suspected discontinuity encountered at r=1.65499893e+00 (|T^5| = 5.29518559e+00) ==> Suspected discontinuity encountered at r=1.66499893e+00 (|T^5| = 4.69811690e+00) ==> Suspected discontinuity encountered at r=1.67499893e+00 (|T^5| = 4.16929454e+00) ==> Suspected discontinuity encountered at r=1.68499893e+00 (|T^5| = 3.69554618e+00) ==> Suspected discontinuity encountered at r=1.69499893e+00 (|T^5| = 3.27987618e+00) ==> Suspected discontinuity encountered at r=1.70499893e+00 (|T^5| = 2.96062856e+00) ==> Suspected discontinuity encountered at r=1.71499893e+00 (|T^5| = 2.59013602e+00) ==> Suspected discontinuity encountered at r=1.72499893e+00 (|T^5| = 2.28915607e+00) ==> Suspected discontinuity encountered at r=1.73499893e+00 (|T^5| = 2.08387213e+00) ==> Suspected discontinuity encountered at r=1.74499893e+00 (|T^5| = 1.84950335e+00) ==> Suspected discontinuity encountered at r=1.75499893e+00 (|T^5| = 1.63100633e+00) ==> Suspected discontinuity encountered at r=1.76499893e+00 (|T^5| = 1.47148213e+00) ==> Suspected discontinuity encountered at r=1.77499893e+00 (|T^5| = 1.31036058e+00) ==> Suspected discontinuity encountered at r=1.78499893e+00 (|T^5| = 1.17445087e+00) ==> Suspected discontinuity encountered at r=1.79499893e+00 (|T^5| = 1.04444352e+00) ==> Suspected discontinuity encountered at r=1.13349989e+01 (|T^5| = 1.72211154e+01) ----------------------------------------------------------------------------------------------------- DIMER Bk--Rf ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.24999907e+00 -1.95032044e+00 33 67 none Cutoff separation: 1.15817000e+01 -2.55655154e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.55655154e-12 yes 1st-Deriv 9.87171396e-04 ** NO ** 2nd-Deriv -5.96398307e-04 ** NO ** 3rd-Deriv 4.11678639e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.62500,11.58170] at 996 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BkRf.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BkRf.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BkRf.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BkRf.dat") ==> Suspected discontinuity encountered at r=1.64499954e+00 (|T^5| = 6.17854379e+00) ==> Suspected discontinuity encountered at r=1.65499954e+00 (|T^5| = 5.46114080e+00) ==> Suspected discontinuity encountered at r=1.66499954e+00 (|T^5| = 4.85366377e+00) ==> Suspected discontinuity encountered at r=1.67499954e+00 (|T^5| = 4.30277573e+00) ==> Suspected discontinuity encountered at r=1.68499954e+00 (|T^5| = 3.81776324e+00) ==> Suspected discontinuity encountered at r=1.69499954e+00 (|T^5| = 3.38228498e+00) ==> Suspected discontinuity encountered at r=1.70499954e+00 (|T^5| = 3.06786209e+00) ==> Suspected discontinuity encountered at r=1.71499954e+00 (|T^5| = 2.65929015e+00) ==> Suspected discontinuity encountered at r=1.72499954e+00 (|T^5| = 2.36630265e+00) ==> Suspected discontinuity encountered at r=1.73499954e+00 (|T^5| = 2.16366450e+00) ==> Suspected discontinuity encountered at r=1.74499954e+00 (|T^5| = 1.89585943e+00) ==> Suspected discontinuity encountered at r=1.75499954e+00 (|T^5| = 1.69032789e+00) ==> Suspected discontinuity encountered at r=1.76499954e+00 (|T^5| = 1.51677060e+00) ==> Suspected discontinuity encountered at r=1.77499954e+00 (|T^5| = 1.35889584e+00) ==> Suspected discontinuity encountered at r=1.78499954e+00 (|T^5| = 1.20188385e+00) ==> Suspected discontinuity encountered at r=1.79499954e+00 (|T^5| = 1.08906397e+00) ----------------------------------------------------------------------------------------------------- DIMER Bk--Rg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.88999742e+00 -1.61544278e+00 34 68 none Cutoff separation: 1.02988000e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 9.19523767e-04 ** NO ** 2nd-Deriv -6.24745997e-04 ** NO ** 3rd-Deriv 4.84625446e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.44500,10.29880] at 886 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BkRg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BkRg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BkRg.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BkRg.dat") ==> Suspected discontinuity encountered at r=1.46499871e+00 (|T^5| = 1.26165189e+01) ==> Suspected discontinuity encountered at r=1.47499871e+00 (|T^5| = 1.09784172e+01) ==> Suspected discontinuity encountered at r=1.48499871e+00 (|T^5| = 9.63150161e+00) ==> Suspected discontinuity encountered at r=1.49499871e+00 (|T^5| = 8.41778268e+00) ==> Suspected discontinuity encountered at r=1.50499871e+00 (|T^5| = 7.34816143e+00) ==> Suspected discontinuity encountered at r=1.51499871e+00 (|T^5| = 6.46200223e+00) ==> Suspected discontinuity encountered at r=1.52499871e+00 (|T^5| = 5.66196164e+00) ==> Suspected discontinuity encountered at r=1.53499871e+00 (|T^5| = 4.95800623e+00) ==> Suspected discontinuity encountered at r=1.54499871e+00 (|T^5| = 4.37214154e+00) ==> Suspected discontinuity encountered at r=1.55499871e+00 (|T^5| = 3.83734479e+00) ==> Suspected discontinuity encountered at r=1.56499871e+00 (|T^5| = 3.36599151e+00) ==> Suspected discontinuity encountered at r=1.57499871e+00 (|T^5| = 2.98947788e+00) ==> Suspected discontinuity encountered at r=1.58499871e+00 (|T^5| = 2.60690081e+00) ==> Suspected discontinuity encountered at r=1.59499871e+00 (|T^5| = 2.32038578e+00) ==> Suspected discontinuity encountered at r=1.60499871e+00 (|T^5| = 2.03703836e+00) ==> Suspected discontinuity encountered at r=1.61499871e+00 (|T^5| = 1.80354805e+00) ==> Suspected discontinuity encountered at r=1.62499871e+00 (|T^5| = 1.59385699e+00) ==> Suspected discontinuity encountered at r=1.63499871e+00 (|T^5| = 1.41175729e+00) ==> Suspected discontinuity encountered at r=1.64499871e+00 (|T^5| = 1.24843480e+00) ==> Suspected discontinuity encountered at r=1.65499871e+00 (|T^5| = 1.10449150e+00) ==> Suspected discontinuity encountered at r=1.02649987e+01 (|T^5| = 1.00423770e+00) ----------------------------------------------------------------------------------------------------- DIMER Bk--Rh ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.09999885e+00 -1.73936637e+00 34 68 none Cutoff separation: 1.10471500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 9.22999951e-04 ** NO ** 2nd-Deriv -5.84636800e-04 ** NO ** 3rd-Deriv 4.22923012e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.55000,11.04715] at 950 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BkRh.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BkRh.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BkRh.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BkRh.dat") ==> Suspected discontinuity encountered at r=1.56999942e+00 (|T^5| = 7.92316213e+00) ==> Suspected discontinuity encountered at r=1.57999942e+00 (|T^5| = 6.98568980e+00) ==> Suspected discontinuity encountered at r=1.58999942e+00 (|T^5| = 6.13093372e+00) ==> Suspected discontinuity encountered at r=1.59999942e+00 (|T^5| = 5.44351138e+00) ==> Suspected discontinuity encountered at r=1.60999942e+00 (|T^5| = 4.78340515e+00) ==> Suspected discontinuity encountered at r=1.61999942e+00 (|T^5| = 4.25342400e+00) ==> Suspected discontinuity encountered at r=1.62999942e+00 (|T^5| = 3.71997572e+00) ==> Suspected discontinuity encountered at r=1.63999942e+00 (|T^5| = 3.34636485e+00) ==> Suspected discontinuity encountered at r=1.64999942e+00 (|T^5| = 2.91554512e+00) ==> Suspected discontinuity encountered at r=1.65999942e+00 (|T^5| = 2.61890509e+00) ==> Suspected discontinuity encountered at r=1.66999942e+00 (|T^5| = 2.29752444e+00) ==> Suspected discontinuity encountered at r=1.67999942e+00 (|T^5| = 2.06372188e+00) ==> Suspected discontinuity encountered at r=1.68999942e+00 (|T^5| = 1.80584529e+00) ==> Suspected discontinuity encountered at r=1.69999942e+00 (|T^5| = 1.63195154e+00) ==> Suspected discontinuity encountered at r=1.70999942e+00 (|T^5| = 1.45122240e+00) ==> Suspected discontinuity encountered at r=1.71999942e+00 (|T^5| = 1.26181513e+00) ==> Suspected discontinuity encountered at r=1.72999942e+00 (|T^5| = 1.14126094e+00) ==> Suspected discontinuity encountered at r=1.73999942e+00 (|T^5| = 1.03478539e+00) ----------------------------------------------------------------------------------------------------- DIMER Bk--Rn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.18000233e+00 -1.64426062e-01 33 66 none Cutoff separation: 1.13322500e+01 -3.97979636e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -3.97979636e-13 yes 1st-Deriv 8.50580871e-05 ** NO ** 2nd-Deriv -5.25188991e-05 ** NO ** 3rd-Deriv 3.70504700e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.59000,11.33225] at 975 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BkRn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BkRn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BkRn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BkRn.dat") ==> Suspected discontinuity encountered at r=1.13000012e+01 (|T^5| = 1.44934580e+00) ----------------------------------------------------------------------------------------------------- DIMER Bk--Ru ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.13999778e+00 -1.57064493e+00 33 66 none Cutoff separation: 1.11897000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 8.22845127e-04 ** NO ** 2nd-Deriv -5.14564951e-04 ** NO ** 3rd-Deriv 3.67465583e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.57000,11.18970] at 962 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BkRu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BkRu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BkRu.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BkRu.dat") ==> Suspected discontinuity encountered at r=1.58999889e+00 (|T^5| = 6.49177240e+00) ==> Suspected discontinuity encountered at r=1.59999889e+00 (|T^5| = 5.70614852e+00) ==> Suspected discontinuity encountered at r=1.60999889e+00 (|T^5| = 5.05373983e+00) ==> Suspected discontinuity encountered at r=1.61999889e+00 (|T^5| = 4.46508108e+00) ==> Suspected discontinuity encountered at r=1.62999889e+00 (|T^5| = 3.94118303e+00) ==> Suspected discontinuity encountered at r=1.63999889e+00 (|T^5| = 3.49532440e+00) ==> Suspected discontinuity encountered at r=1.64999889e+00 (|T^5| = 3.09274597e+00) ==> Suspected discontinuity encountered at r=1.65999889e+00 (|T^5| = 2.75143565e+00) ==> Suspected discontinuity encountered at r=1.66999889e+00 (|T^5| = 2.41977734e+00) ==> Suspected discontinuity encountered at r=1.67999889e+00 (|T^5| = 2.17262551e+00) ==> Suspected discontinuity encountered at r=1.68999889e+00 (|T^5| = 1.90374725e+00) ==> Suspected discontinuity encountered at r=1.69999889e+00 (|T^5| = 1.71708299e+00) ==> Suspected discontinuity encountered at r=1.70999889e+00 (|T^5| = 1.52846589e+00) ==> Suspected discontinuity encountered at r=1.71999889e+00 (|T^5| = 1.33232244e+00) ==> Suspected discontinuity encountered at r=1.72999889e+00 (|T^5| = 1.20109294e+00) ==> Suspected discontinuity encountered at r=1.73999889e+00 (|T^5| = 1.08448014e+00) ----------------------------------------------------------------------------------------------------- DIMER Bk--S ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.73000168e+00 -2.34403421e+00 32 64 none Cutoff separation: 9.72862500e+00 -4.88289574e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -4.88289574e-12 yes 1st-Deriv 1.41245476e-03 ** NO ** 2nd-Deriv -1.01587257e-03 ** NO ** 3rd-Deriv 8.34799191e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.36500,9.72862] at 837 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BkS.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BkS.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BkS.dat") ==> Suspected discontinuity encountered at r=1.38500084e+00 (|T^5| = 2.06777804e+00) ==> Suspected discontinuity encountered at r=1.39500084e+00 (|T^5| = 1.80431077e+00) ==> Suspected discontinuity encountered at r=1.40500084e+00 (|T^5| = 1.57590724e+00) ==> Suspected discontinuity encountered at r=1.41500084e+00 (|T^5| = 1.37778534e+00) ==> Suspected discontinuity encountered at r=1.42500084e+00 (|T^5| = 1.20567408e+00) ==> Suspected discontinuity encountered at r=1.43500084e+00 (|T^5| = 1.05605659e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BkS.dat") ==> Suspected discontinuity encountered at r=1.38500084e+00 (|T^5| = 2.82873632e+01) ==> Suspected discontinuity encountered at r=1.39500084e+00 (|T^5| = 2.45143304e+01) ==> Suspected discontinuity encountered at r=1.40500084e+00 (|T^5| = 2.12402410e+01) ==> Suspected discontinuity encountered at r=1.41500084e+00 (|T^5| = 1.84485482e+01) ==> Suspected discontinuity encountered at r=1.42500084e+00 (|T^5| = 1.60493470e+01) ==> Suspected discontinuity encountered at r=1.43500084e+00 (|T^5| = 1.39209339e+01) ==> Suspected discontinuity encountered at r=1.44500084e+00 (|T^5| = 1.21643575e+01) ==> Suspected discontinuity encountered at r=1.45500084e+00 (|T^5| = 1.05530191e+01) ==> Suspected discontinuity encountered at r=1.46500084e+00 (|T^5| = 9.25456702e+00) ==> Suspected discontinuity encountered at r=1.47500084e+00 (|T^5| = 8.04680396e+00) ==> Suspected discontinuity encountered at r=1.48500084e+00 (|T^5| = 7.04782297e+00) ==> Suspected discontinuity encountered at r=1.49500084e+00 (|T^5| = 6.15759758e+00) ==> Suspected discontinuity encountered at r=1.50500084e+00 (|T^5| = 5.38826622e+00) ==> Suspected discontinuity encountered at r=1.51500084e+00 (|T^5| = 4.73515208e+00) ==> Suspected discontinuity encountered at r=1.52500084e+00 (|T^5| = 4.14129263e+00) ==> Suspected discontinuity encountered at r=1.53500084e+00 (|T^5| = 3.63552128e+00) ==> Suspected discontinuity encountered at r=1.54500084e+00 (|T^5| = 3.19445743e+00) ==> Suspected discontinuity encountered at r=1.55500084e+00 (|T^5| = 2.81735977e+00) ==> Suspected discontinuity encountered at r=1.56500084e+00 (|T^5| = 2.46415966e+00) ==> Suspected discontinuity encountered at r=1.57500084e+00 (|T^5| = 2.18441006e+00) ==> Suspected discontinuity encountered at r=1.58500084e+00 (|T^5| = 1.91437260e+00) ==> Suspected discontinuity encountered at r=1.59500084e+00 (|T^5| = 1.69412863e+00) ==> Suspected discontinuity encountered at r=1.60500084e+00 (|T^5| = 1.49609665e+00) ==> Suspected discontinuity encountered at r=1.61500084e+00 (|T^5| = 1.31934799e+00) ==> Suspected discontinuity encountered at r=1.62500084e+00 (|T^5| = 1.16513685e+00) ==> Suspected discontinuity encountered at r=1.63500084e+00 (|T^5| = 1.03598380e+00) ==> Suspected discontinuity encountered at r=9.69500084e+00 (|T^5| = 3.64294117e+00) ----------------------------------------------------------------------------------------------------- DIMER Bk--Sb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.07000105e+00 -1.97068784e+00 34 68 none Cutoff separation: 1.09402450e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.05597327e-03 ** NO ** 2nd-Deriv -6.75378646e-04 ** NO ** 3rd-Deriv 4.93409740e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.53500,10.94025] at 941 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BkSb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BkSb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BkSb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BkSb.dat") ==> Suspected discontinuity encountered at r=1.55500053e+00 (|T^5| = 9.64308725e+00) ==> Suspected discontinuity encountered at r=1.56500053e+00 (|T^5| = 8.52604099e+00) ==> Suspected discontinuity encountered at r=1.57500053e+00 (|T^5| = 7.48288468e+00) ==> Suspected discontinuity encountered at r=1.58500053e+00 (|T^5| = 6.61974411e+00) ==> Suspected discontinuity encountered at r=1.59500053e+00 (|T^5| = 5.79928929e+00) ==> Suspected discontinuity encountered at r=1.60500053e+00 (|T^5| = 5.15998586e+00) ==> Suspected discontinuity encountered at r=1.61500053e+00 (|T^5| = 4.54059475e+00) ==> Suspected discontinuity encountered at r=1.62500053e+00 (|T^5| = 4.01579464e+00) ==> Suspected discontinuity encountered at r=1.63500053e+00 (|T^5| = 3.54576553e+00) ==> Suspected discontinuity encountered at r=1.64500053e+00 (|T^5| = 3.15903785e+00) ==> Suspected discontinuity encountered at r=1.65500053e+00 (|T^5| = 2.77971858e+00) ==> Suspected discontinuity encountered at r=1.66500053e+00 (|T^5| = 2.47931536e+00) ==> Suspected discontinuity encountered at r=1.67500053e+00 (|T^5| = 2.18420999e+00) ==> Suspected discontinuity encountered at r=1.68500053e+00 (|T^5| = 1.96130265e+00) ==> Suspected discontinuity encountered at r=1.69500053e+00 (|T^5| = 1.71118208e+00) ==> Suspected discontinuity encountered at r=1.70500053e+00 (|T^5| = 1.57105262e+00) ==> Suspected discontinuity encountered at r=1.71500053e+00 (|T^5| = 1.35002928e+00) ==> Suspected discontinuity encountered at r=1.72500053e+00 (|T^5| = 1.21705956e+00) ==> Suspected discontinuity encountered at r=1.73500053e+00 (|T^5| = 1.09405137e+00) ----------------------------------------------------------------------------------------------------- DIMER Bk--Sc ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.38000262e+00 -1.44081005e+00 33 66 none Cutoff separation: 1.20449500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 7.01240818e-04 ** NO ** 2nd-Deriv -4.07367060e-04 ** NO ** 3rd-Deriv 2.70298250e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.69000,12.04495] at 1036 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BkSc.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BkSc.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BkSc.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BkSc.dat") ==> Suspected discontinuity encountered at r=1.71000131e+00 (|T^5| = 3.43817061e+00) ==> Suspected discontinuity encountered at r=1.72000131e+00 (|T^5| = 2.90978126e+00) ==> Suspected discontinuity encountered at r=1.73000131e+00 (|T^5| = 2.71238146e+00) ==> Suspected discontinuity encountered at r=1.74000131e+00 (|T^5| = 2.37454876e+00) ==> Suspected discontinuity encountered at r=1.75000131e+00 (|T^5| = 2.12806344e+00) ==> Suspected discontinuity encountered at r=1.76000131e+00 (|T^5| = 1.89324487e+00) ==> Suspected discontinuity encountered at r=1.77000131e+00 (|T^5| = 1.69815402e+00) ==> Suspected discontinuity encountered at r=1.78000131e+00 (|T^5| = 1.50934157e+00) ==> Suspected discontinuity encountered at r=1.79000131e+00 (|T^5| = 1.35069981e+00) ==> Suspected discontinuity encountered at r=1.80000131e+00 (|T^5| = 1.22172931e+00) ==> Suspected discontinuity encountered at r=1.81000131e+00 (|T^5| = 1.07084719e+00) ----------------------------------------------------------------------------------------------------- DIMER Bk--Se ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.88000190e+00 -2.06372752e+00 34 68 none Cutoff separation: 1.02631650e+01 -5.34960878e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -5.34960878e-12 yes 1st-Deriv 1.17878114e-03 ** NO ** 2nd-Deriv -8.03651976e-04 ** NO ** 3rd-Deriv 6.26009532e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.44000,10.26316] at 883 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BkSe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BkSe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BkSe.dat") ==> Suspected discontinuity encountered at r=1.46000095e+00 (|T^5| = 1.27393650e+00) ==> Suspected discontinuity encountered at r=1.47000095e+00 (|T^5| = 1.11932544e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BkSe.dat") ==> Suspected discontinuity encountered at r=1.46000095e+00 (|T^5| = 1.65567421e+01) ==> Suspected discontinuity encountered at r=1.47000095e+00 (|T^5| = 1.43940508e+01) ==> Suspected discontinuity encountered at r=1.48000095e+00 (|T^5| = 1.26418320e+01) ==> Suspected discontinuity encountered at r=1.49000095e+00 (|T^5| = 1.09836307e+01) ==> Suspected discontinuity encountered at r=1.50000095e+00 (|T^5| = 9.66798401e+00) ==> Suspected discontinuity encountered at r=1.51000095e+00 (|T^5| = 8.44134022e+00) ==> Suspected discontinuity encountered at r=1.52000095e+00 (|T^5| = 7.40218997e+00) ==> Suspected discontinuity encountered at r=1.53000095e+00 (|T^5| = 6.49152722e+00) ==> Suspected discontinuity encountered at r=1.54000095e+00 (|T^5| = 5.71232413e+00) ==> Suspected discontinuity encountered at r=1.55000095e+00 (|T^5| = 5.01449808e+00) ==> Suspected discontinuity encountered at r=1.56000095e+00 (|T^5| = 4.40642199e+00) ==> Suspected discontinuity encountered at r=1.57000095e+00 (|T^5| = 3.88297265e+00) ==> Suspected discontinuity encountered at r=1.58000095e+00 (|T^5| = 3.42137198e+00) ==> Suspected discontinuity encountered at r=1.59000095e+00 (|T^5| = 3.01791115e+00) ==> Suspected discontinuity encountered at r=1.60000095e+00 (|T^5| = 2.65703547e+00) ==> Suspected discontinuity encountered at r=1.61000095e+00 (|T^5| = 2.35539019e+00) ==> Suspected discontinuity encountered at r=1.62000095e+00 (|T^5| = 2.07273435e+00) ==> Suspected discontinuity encountered at r=1.63000095e+00 (|T^5| = 1.84072896e+00) ==> Suspected discontinuity encountered at r=1.64000095e+00 (|T^5| = 1.62554808e+00) ==> Suspected discontinuity encountered at r=1.65000095e+00 (|T^5| = 1.43632444e+00) ==> Suspected discontinuity encountered at r=1.66000095e+00 (|T^5| = 1.28232841e+00) ==> Suspected discontinuity encountered at r=1.67000095e+00 (|T^5| = 1.13020646e+00) ==> Suspected discontinuity encountered at r=1.68000095e+00 (|T^5| = 1.00476282e+00) ==> Suspected discontinuity encountered at r=1.02300010e+01 (|T^5| = 1.18077217e+01) ----------------------------------------------------------------------------------------------------- DIMER Bk--Sg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.10999998e+00 -2.78718579e+00 33 66 none Cutoff separation: 1.10828000e+01 -3.49726584e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -3.49726584e-12 yes 1st-Deriv 1.47426353e-03 ** NO ** 2nd-Deriv -9.30768713e-04 ** NO ** 3rd-Deriv 6.71408041e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.55500,11.08280] at 953 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BkSg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BkSg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BkSg.dat") ==> Suspected discontinuity encountered at r=1.57499999e+00 (|T^5| = 1.02863457e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BkSg.dat") ==> Suspected discontinuity encountered at r=1.57499999e+00 (|T^5| = 1.23275418e+01) ==> Suspected discontinuity encountered at r=1.58499999e+00 (|T^5| = 1.09681384e+01) ==> Suspected discontinuity encountered at r=1.59499999e+00 (|T^5| = 9.57738981e+00) ==> Suspected discontinuity encountered at r=1.60499999e+00 (|T^5| = 8.51125189e+00) ==> Suspected discontinuity encountered at r=1.61499999e+00 (|T^5| = 7.51086693e+00) ==> Suspected discontinuity encountered at r=1.62499999e+00 (|T^5| = 6.62887800e+00) ==> Suspected discontinuity encountered at r=1.63499999e+00 (|T^5| = 5.86869442e+00) ==> Suspected discontinuity encountered at r=1.64499999e+00 (|T^5| = 5.20871772e+00) ==> Suspected discontinuity encountered at r=1.65499999e+00 (|T^5| = 4.60133783e+00) ==> Suspected discontinuity encountered at r=1.66499999e+00 (|T^5| = 4.07926933e+00) ==> Suspected discontinuity encountered at r=1.67499999e+00 (|T^5| = 3.63501359e+00) ==> Suspected discontinuity encountered at r=1.68499999e+00 (|T^5| = 3.21352667e+00) ==> Suspected discontinuity encountered at r=1.69499999e+00 (|T^5| = 2.84211246e+00) ==> Suspected discontinuity encountered at r=1.70499999e+00 (|T^5| = 2.59677995e+00) ==> Suspected discontinuity encountered at r=1.71499999e+00 (|T^5| = 2.22160745e+00) ==> Suspected discontinuity encountered at r=1.72499999e+00 (|T^5| = 2.02025784e+00) ==> Suspected discontinuity encountered at r=1.73499999e+00 (|T^5| = 1.79502196e+00) ==> Suspected discontinuity encountered at r=1.74499999e+00 (|T^5| = 1.60816016e+00) ==> Suspected discontinuity encountered at r=1.75499999e+00 (|T^5| = 1.43073749e+00) ==> Suspected discontinuity encountered at r=1.76499999e+00 (|T^5| = 1.26614489e+00) ==> Suspected discontinuity encountered at r=1.77499999e+00 (|T^5| = 1.15061074e+00) ==> Suspected discontinuity encountered at r=1.78499999e+00 (|T^5| = 1.01106510e+00) ----------------------------------------------------------------------------------------------------- DIMER Bk--Si ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.79000289e+00 -1.99794795e+00 34 68 none Cutoff separation: 9.94243999e+00 -8.04246752e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -8.04246752e-12 yes 1st-Deriv 1.17802524e-03 ** NO ** 2nd-Deriv -8.29044357e-04 ** NO ** 3rd-Deriv 6.66621053e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.39500,9.94244] at 855 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BkSi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BkSi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BkSi.dat") ==> Suspected discontinuity encountered at r=1.41500145e+00 (|T^5| = 1.52456960e+00) ==> Suspected discontinuity encountered at r=1.42500145e+00 (|T^5| = 1.33413262e+00) ==> Suspected discontinuity encountered at r=1.43500145e+00 (|T^5| = 1.16860338e+00) ==> Suspected discontinuity encountered at r=1.44500145e+00 (|T^5| = 1.02448894e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BkSi.dat") ==> Suspected discontinuity encountered at r=1.41500145e+00 (|T^5| = 2.04568168e+01) ==> Suspected discontinuity encountered at r=1.42500145e+00 (|T^5| = 1.76824527e+01) ==> Suspected discontinuity encountered at r=1.43500145e+00 (|T^5| = 1.54614423e+01) ==> Suspected discontinuity encountered at r=1.44500145e+00 (|T^5| = 1.34366083e+01) ==> Suspected discontinuity encountered at r=1.45500145e+00 (|T^5| = 1.16921727e+01) ==> Suspected discontinuity encountered at r=1.46500145e+00 (|T^5| = 1.02193439e+01) ==> Suspected discontinuity encountered at r=1.47500145e+00 (|T^5| = 8.92258027e+00) ==> Suspected discontinuity encountered at r=1.48500145e+00 (|T^5| = 7.79002326e+00) ==> Suspected discontinuity encountered at r=1.49500145e+00 (|T^5| = 6.80977497e+00) ==> Suspected discontinuity encountered at r=1.50500145e+00 (|T^5| = 5.97765818e+00) ==> Suspected discontinuity encountered at r=1.51500145e+00 (|T^5| = 5.22445281e+00) ==> Suspected discontinuity encountered at r=1.52500145e+00 (|T^5| = 4.58677772e+00) ==> Suspected discontinuity encountered at r=1.53500145e+00 (|T^5| = 4.02556113e+00) ==> Suspected discontinuity encountered at r=1.54500145e+00 (|T^5| = 3.53450486e+00) ==> Suspected discontinuity encountered at r=1.55500145e+00 (|T^5| = 3.11566051e+00) ==> Suspected discontinuity encountered at r=1.56500145e+00 (|T^5| = 2.72742130e+00) ==> Suspected discontinuity encountered at r=1.57500145e+00 (|T^5| = 2.41799636e+00) ==> Suspected discontinuity encountered at r=1.58500145e+00 (|T^5| = 2.11658815e+00) ==> Suspected discontinuity encountered at r=1.59500145e+00 (|T^5| = 1.87878995e+00) ==> Suspected discontinuity encountered at r=1.60500145e+00 (|T^5| = 1.65070504e+00) ==> Suspected discontinuity encountered at r=1.61500145e+00 (|T^5| = 1.46162365e+00) ==> Suspected discontinuity encountered at r=1.62500145e+00 (|T^5| = 1.29253090e+00) ==> Suspected discontinuity encountered at r=1.63500145e+00 (|T^5| = 1.14287110e+00) ==> Suspected discontinuity encountered at r=1.64500145e+00 (|T^5| = 1.00845952e+00) ----------------------------------------------------------------------------------------------------- DIMER Bk--Sm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.66000078e+00 -8.09523022e-01 34 68 none Cutoff separation: 1.30427500e+01 -1.82171097e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.82171097e-12 yes 1st-Deriv 3.63852562e-04 ** NO ** 2nd-Deriv -1.95196675e-04 ** NO ** 3rd-Deriv 1.19645806e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.83000,13.04275] at 1122 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BkSm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BkSm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BkSm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BkSm.dat") ==> Suspected discontinuity encountered at r=1.85000039e+00 (|T^5| = 1.02383435e+00) ==> Suspected discontinuity encountered at r=1.30100004e+01 (|T^5| = 5.83762120e+00) ----------------------------------------------------------------------------------------------------- DIMER Bk--Sn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.07000105e+00 -1.54597134e+00 34 68 none Cutoff separation: 1.09402450e+01 -1.77972654e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.77972654e-12 yes 1st-Deriv 8.28393348e-04 ** NO ** 2nd-Deriv -5.29816774e-04 ** NO ** 3rd-Deriv 3.87162153e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.53500,10.94024] at 941 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BkSn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BkSn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BkSn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BkSn.dat") ==> Suspected discontinuity encountered at r=1.55500052e+00 (|T^5| = 7.57961286e+00) ==> Suspected discontinuity encountered at r=1.56500052e+00 (|T^5| = 6.68725492e+00) ==> Suspected discontinuity encountered at r=1.57500052e+00 (|T^5| = 5.85856595e+00) ==> Suspected discontinuity encountered at r=1.58500052e+00 (|T^5| = 5.18815777e+00) ==> Suspected discontinuity encountered at r=1.59500052e+00 (|T^5| = 4.57898997e+00) ==> Suspected discontinuity encountered at r=1.60500052e+00 (|T^5| = 4.01648159e+00) ==> Suspected discontinuity encountered at r=1.61500052e+00 (|T^5| = 3.57913930e+00) ==> Suspected discontinuity encountered at r=1.62500052e+00 (|T^5| = 3.13797136e+00) ==> Suspected discontinuity encountered at r=1.63500052e+00 (|T^5| = 2.80335477e+00) ==> Suspected discontinuity encountered at r=1.64500052e+00 (|T^5| = 2.45325866e+00) ==> Suspected discontinuity encountered at r=1.65500052e+00 (|T^5| = 2.19303279e+00) ==> Suspected discontinuity encountered at r=1.66500052e+00 (|T^5| = 1.94635280e+00) ==> Suspected discontinuity encountered at r=1.67500052e+00 (|T^5| = 1.70967869e+00) ==> Suspected discontinuity encountered at r=1.68500052e+00 (|T^5| = 1.53765542e+00) ==> Suspected discontinuity encountered at r=1.69500052e+00 (|T^5| = 1.34699343e+00) ==> Suspected discontinuity encountered at r=1.70500052e+00 (|T^5| = 1.22545429e+00) ==> Suspected discontinuity encountered at r=1.71500052e+00 (|T^5| = 1.06984055e+00) ----------------------------------------------------------------------------------------------------- DIMER Bk--Sr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.63000298e+00 -4.10380848e-01 35 70 none Cutoff separation: 1.29358500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.85976224e-04 ** NO ** 2nd-Deriv -1.00597153e-04 ** NO ** 3rd-Deriv 6.21509317e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.81500,12.93585] at 1113 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BkSr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BkSr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BkSr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BkSr.dat") ==> Suspected discontinuity encountered at r=1.29050015e+01 (|T^5| = 1.03396748e+00) ----------------------------------------------------------------------------------------------------- DIMER Bk--Ta ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.38000262e+00 -2.24375596e+00 33 66 none Cutoff separation: 1.20449500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.09203379e-03 ** NO ** 2nd-Deriv -6.34387765e-04 ** NO ** 3rd-Deriv 4.20932176e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.69000,12.04495] at 1036 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BkTa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BkTa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BkTa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BkTa.dat") ==> Suspected discontinuity encountered at r=1.71000131e+00 (|T^5| = 5.35363845e+00) ==> Suspected discontinuity encountered at r=1.72000131e+00 (|T^5| = 4.53175574e+00) ==> Suspected discontinuity encountered at r=1.73000131e+00 (|T^5| = 4.22227060e+00) ==> Suspected discontinuity encountered at r=1.74000131e+00 (|T^5| = 3.70107744e+00) ==> Suspected discontinuity encountered at r=1.75000131e+00 (|T^5| = 3.31127652e+00) ==> Suspected discontinuity encountered at r=1.76000131e+00 (|T^5| = 2.95192020e+00) ==> Suspected discontinuity encountered at r=1.77000131e+00 (|T^5| = 2.63665898e+00) ==> Suspected discontinuity encountered at r=1.78000131e+00 (|T^5| = 2.36004314e+00) ==> Suspected discontinuity encountered at r=1.79000131e+00 (|T^5| = 2.09780932e+00) ==> Suspected discontinuity encountered at r=1.80000131e+00 (|T^5| = 1.90460285e+00) ==> Suspected discontinuity encountered at r=1.81000131e+00 (|T^5| = 1.66466532e+00) ==> Suspected discontinuity encountered at r=1.82000131e+00 (|T^5| = 1.53175411e+00) ==> Suspected discontinuity encountered at r=1.83000131e+00 (|T^5| = 1.34403230e+00) ==> Suspected discontinuity encountered at r=1.84000131e+00 (|T^5| = 1.22479802e+00) ==> Suspected discontinuity encountered at r=1.85000131e+00 (|T^5| = 1.08228483e+00) ----------------------------------------------------------------------------------------------------- DIMER Bk--Tb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.62000184e+00 -1.32685042e+00 35 70 none Cutoff separation: 1.29002000e+01 -2.87782818e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.87782818e-12 yes 1st-Deriv 6.02966200e-04 ** NO ** 2nd-Deriv -3.27048883e-04 ** NO ** 3rd-Deriv 2.02679796e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.81000,12.90020] at 1110 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BkTb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BkTb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BkTb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BkTb.dat") ==> Suspected discontinuity encountered at r=1.83000092e+00 (|T^5| = 1.79778479e+00) ==> Suspected discontinuity encountered at r=1.84000092e+00 (|T^5| = 1.65849690e+00) ==> Suspected discontinuity encountered at r=1.85000092e+00 (|T^5| = 1.45308554e+00) ==> Suspected discontinuity encountered at r=1.86000092e+00 (|T^5| = 1.34546195e+00) ==> Suspected discontinuity encountered at r=1.87000092e+00 (|T^5| = 1.15919469e+00) ==> Suspected discontinuity encountered at r=1.88000092e+00 (|T^5| = 1.08660219e+00) ----------------------------------------------------------------------------------------------------- DIMER Bk--Tc ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.14999892e+00 -2.06214873e+00 33 66 none Cutoff separation: 1.12253500e+01 -4.13047157e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -4.13047157e-12 yes 1st-Deriv 1.07690286e-03 ** NO ** 2nd-Deriv -6.71263125e-04 ** NO ** 3rd-Deriv 4.78065214e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.57500,11.22535] at 966 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BkTc.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BkTc.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BkTc.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BkTc.dat") ==> Suspected discontinuity encountered at r=1.59499946e+00 (|T^5| = 8.35379451e+00) ==> Suspected discontinuity encountered at r=1.60499946e+00 (|T^5| = 7.30970839e+00) ==> Suspected discontinuity encountered at r=1.61499946e+00 (|T^5| = 6.45302330e+00) ==> Suspected discontinuity encountered at r=1.62499946e+00 (|T^5| = 5.76074373e+00) ==> Suspected discontinuity encountered at r=1.63499946e+00 (|T^5| = 5.03577041e+00) ==> Suspected discontinuity encountered at r=1.64499946e+00 (|T^5| = 4.49522826e+00) ==> Suspected discontinuity encountered at r=1.65499946e+00 (|T^5| = 3.97420060e+00) ==> Suspected discontinuity encountered at r=1.66499946e+00 (|T^5| = 3.51547032e+00) ==> Suspected discontinuity encountered at r=1.67499946e+00 (|T^5| = 3.14360575e+00) ==> Suspected discontinuity encountered at r=1.68499946e+00 (|T^5| = 2.74940718e+00) ==> Suspected discontinuity encountered at r=1.69499946e+00 (|T^5| = 2.48779523e+00) ==> Suspected discontinuity encountered at r=1.70499946e+00 (|T^5| = 2.20014344e+00) ==> Suspected discontinuity encountered at r=1.71499946e+00 (|T^5| = 1.94599869e+00) ==> Suspected discontinuity encountered at r=1.72499946e+00 (|T^5| = 1.72691989e+00) ==> Suspected discontinuity encountered at r=1.73499946e+00 (|T^5| = 1.55452800e+00) ==> Suspected discontinuity encountered at r=1.74499946e+00 (|T^5| = 1.38777095e+00) ==> Suspected discontinuity encountered at r=1.75499946e+00 (|T^5| = 1.22610703e+00) ==> Suspected discontinuity encountered at r=1.76499946e+00 (|T^5| = 1.10535850e+00) ==> Suspected discontinuity encountered at r=1.11949995e+01 (|T^5| = 2.86631132e+00) ----------------------------------------------------------------------------------------------------- DIMER Bk--Te ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.05999991e+00 -1.81902602e+00 34 68 none Cutoff separation: 1.09046100e+01 -8.93297957e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -8.93297957e-12 yes 1st-Deriv 9.77889511e-04 ** NO ** 2nd-Deriv -6.27474093e-04 ** NO ** 3rd-Deriv 4.60023383e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.53000,10.90461] at 938 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BkTe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BkTe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BkTe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BkTe.dat") ==> Suspected discontinuity encountered at r=1.54999996e+00 (|T^5| = 9.12543189e+00) ==> Suspected discontinuity encountered at r=1.55999996e+00 (|T^5| = 8.05527867e+00) ==> Suspected discontinuity encountered at r=1.56999996e+00 (|T^5| = 7.08693521e+00) ==> Suspected discontinuity encountered at r=1.57999996e+00 (|T^5| = 6.23510734e+00) ==> Suspected discontinuity encountered at r=1.58999996e+00 (|T^5| = 5.51832885e+00) ==> Suspected discontinuity encountered at r=1.59999996e+00 (|T^5| = 4.84321148e+00) ==> Suspected discontinuity encountered at r=1.60999996e+00 (|T^5| = 4.30063624e+00) ==> Suspected discontinuity encountered at r=1.61999996e+00 (|T^5| = 3.77723778e+00) ==> Suspected discontinuity encountered at r=1.62999996e+00 (|T^5| = 3.37072731e+00) ==> Suspected discontinuity encountered at r=1.63999996e+00 (|T^5| = 2.95358182e+00) ==> Suspected discontinuity encountered at r=1.64999996e+00 (|T^5| = 2.63554687e+00) ==> Suspected discontinuity encountered at r=1.65999996e+00 (|T^5| = 2.32719052e+00) ==> Suspected discontinuity encountered at r=1.66999996e+00 (|T^5| = 2.07305932e+00) ==> Suspected discontinuity encountered at r=1.67999996e+00 (|T^5| = 1.82557326e+00) ==> Suspected discontinuity encountered at r=1.68999996e+00 (|T^5| = 1.63724240e+00) ==> Suspected discontinuity encountered at r=1.69999996e+00 (|T^5| = 1.44162133e+00) ==> Suspected discontinuity encountered at r=1.70999996e+00 (|T^5| = 1.31269864e+00) ==> Suspected discontinuity encountered at r=1.71999996e+00 (|T^5| = 1.11804659e+00) ==> Suspected discontinuity encountered at r=1.72999996e+00 (|T^5| = 1.03357119e+00) ----------------------------------------------------------------------------------------------------- DIMER Bk--Th ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.73999864e+00 -1.70550925e+00 35 70 none Cutoff separation: 1.33278500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 7.50162496e-04 ** NO ** 2nd-Deriv -3.93836939e-04 ** NO ** 3rd-Deriv 2.36171922e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.87000,13.32785] at 1146 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BkTh.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BkTh.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BkTh.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BkTh.dat") ==> Suspected discontinuity encountered at r=1.88999932e+00 (|T^5| = 1.84882312e+00) ==> Suspected discontinuity encountered at r=1.89999932e+00 (|T^5| = 1.63539854e+00) ==> Suspected discontinuity encountered at r=1.90999932e+00 (|T^5| = 1.46950765e+00) ==> Suspected discontinuity encountered at r=1.91999932e+00 (|T^5| = 1.34746069e+00) ==> Suspected discontinuity encountered at r=1.92999932e+00 (|T^5| = 1.18563646e+00) ==> Suspected discontinuity encountered at r=1.93999932e+00 (|T^5| = 1.10101373e+00) ----------------------------------------------------------------------------------------------------- DIMER Bk--Ti ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.28000247e+00 -1.21828862e+00 33 66 none Cutoff separation: 1.16886000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 6.11013856e-04 ** NO ** 2nd-Deriv -3.65768853e-04 ** NO ** 3rd-Deriv 2.50131396e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.64000,11.68860] at 1005 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BkTi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BkTi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BkTi.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BkTi.dat") ==> Suspected discontinuity encountered at r=1.66000124e+00 (|T^5| = 3.59633619e+00) ==> Suspected discontinuity encountered at r=1.67000124e+00 (|T^5| = 3.18841481e+00) ==> Suspected discontinuity encountered at r=1.68000124e+00 (|T^5| = 2.81767665e+00) ==> Suspected discontinuity encountered at r=1.69000124e+00 (|T^5| = 2.52150930e+00) ==> Suspected discontinuity encountered at r=1.70000124e+00 (|T^5| = 2.22109349e+00) ==> Suspected discontinuity encountered at r=1.71000124e+00 (|T^5| = 2.03468125e+00) ==> Suspected discontinuity encountered at r=1.72000124e+00 (|T^5| = 1.69994272e+00) ==> Suspected discontinuity encountered at r=1.73000124e+00 (|T^5| = 1.61444620e+00) ==> Suspected discontinuity encountered at r=1.74000124e+00 (|T^5| = 1.39826139e+00) ==> Suspected discontinuity encountered at r=1.75000124e+00 (|T^5| = 1.24528258e+00) ==> Suspected discontinuity encountered at r=1.76000124e+00 (|T^5| = 1.12976465e+00) ----------------------------------------------------------------------------------------------------- DIMER Bk--Tl ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.13000226e+00 -8.51883380e-01 33 66 none Cutoff separation: 1.11540500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 4.47726922e-04 ** NO ** 2nd-Deriv -2.80868555e-04 ** NO ** 3rd-Deriv 2.01256080e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.56500,11.15405] at 959 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BkTl.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BkTl.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BkTl.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BkTl.dat") ==> Suspected discontinuity encountered at r=1.58500113e+00 (|T^5| = 3.60315712e+00) ==> Suspected discontinuity encountered at r=1.59500113e+00 (|T^5| = 3.18989858e+00) ==> Suspected discontinuity encountered at r=1.60500113e+00 (|T^5| = 2.78969325e+00) ==> Suspected discontinuity encountered at r=1.61500113e+00 (|T^5| = 2.48208514e+00) ==> Suspected discontinuity encountered at r=1.62500113e+00 (|T^5| = 2.19276911e+00) ==> Suspected discontinuity encountered at r=1.63500113e+00 (|T^5| = 1.93400851e+00) ==> Suspected discontinuity encountered at r=1.64500113e+00 (|T^5| = 1.72066412e+00) ==> Suspected discontinuity encountered at r=1.65500113e+00 (|T^5| = 1.51759276e+00) ==> Suspected discontinuity encountered at r=1.66500113e+00 (|T^5| = 1.34630386e+00) ==> Suspected discontinuity encountered at r=1.67500113e+00 (|T^5| = 1.20313366e+00) ==> Suspected discontinuity encountered at r=1.68500113e+00 (|T^5| = 1.05659752e+00) ----------------------------------------------------------------------------------------------------- DIMER Bk--Tm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.58000291e+00 -8.09523033e-01 33 66 none Cutoff separation: 1.27577000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.71976942e-04 ** NO ** 2nd-Deriv -2.04017820e-04 ** NO ** 3rd-Deriv 1.27804598e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.79000,12.75770] at 1097 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BkTm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BkTm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BkTm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BkTm.dat") ==> Suspected discontinuity encountered at r=1.81000145e+00 (|T^5| = 1.20178386e+00) ==> Suspected discontinuity encountered at r=1.82000145e+00 (|T^5| = 1.09462170e+00) ----------------------------------------------------------------------------------------------------- DIMER Bk--Ts ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.33000255e+00 -1.25220356e+00 33 66 none Cutoff separation: 1.18668000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 6.18586224e-04 ** NO ** 2nd-Deriv -3.64743762e-04 ** NO ** 3rd-Deriv 2.45660717e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.66500,11.86680] at 1021 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BkTs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BkTs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BkTs.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BkTs.dat") ==> Suspected discontinuity encountered at r=1.68500127e+00 (|T^5| = 3.27145487e+00) ==> Suspected discontinuity encountered at r=1.69500127e+00 (|T^5| = 2.92462265e+00) ==> Suspected discontinuity encountered at r=1.70500127e+00 (|T^5| = 2.62875535e+00) ==> Suspected discontinuity encountered at r=1.71500127e+00 (|T^5| = 2.26679818e+00) ==> Suspected discontinuity encountered at r=1.72500127e+00 (|T^5| = 2.08079554e+00) ==> Suspected discontinuity encountered at r=1.73500127e+00 (|T^5| = 1.81330023e+00) ==> Suspected discontinuity encountered at r=1.74500127e+00 (|T^5| = 1.65395546e+00) ==> Suspected discontinuity encountered at r=1.75500127e+00 (|T^5| = 1.44835684e+00) ==> Suspected discontinuity encountered at r=1.76500127e+00 (|T^5| = 1.30408455e+00) ==> Suspected discontinuity encountered at r=1.77500127e+00 (|T^5| = 1.16609796e+00) ==> Suspected discontinuity encountered at r=1.78500127e+00 (|T^5| = 1.03755161e+00) ==> Suspected discontinuity encountered at r=1.18350013e+01 (|T^5| = 8.01320426e+00) ----------------------------------------------------------------------------------------------------- DIMER Bk--U ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.63999850e+00 -9.63125897e-01 35 70 none Cutoff separation: 1.29715000e+01 -1.14149966e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.14149966e-12 yes 1st-Deriv 4.35263495e-04 ** NO ** 2nd-Deriv -2.34789242e-04 ** NO ** 3rd-Deriv 1.44704566e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.82000,12.97150] at 1116 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BkU.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BkU.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BkU.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BkU.dat") ==> Suspected discontinuity encountered at r=1.83999925e+00 (|T^5| = 1.26396732e+00) ==> Suspected discontinuity encountered at r=1.84999925e+00 (|T^5| = 1.14196772e+00) ==> Suspected discontinuity encountered at r=1.85999925e+00 (|T^5| = 1.02798056e+00) ==> Suspected discontinuity encountered at r=1.29399993e+01 (|T^5| = 4.27521008e+00) ----------------------------------------------------------------------------------------------------- DIMER Bk--V ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.21000013e+00 -1.86046875e+00 34 68 none Cutoff separation: 1.14391500e+01 -4.70209592e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -4.70209592e-13 yes 1st-Deriv 9.53432054e-04 ** NO ** 2nd-Deriv -5.83192786e-04 ** NO ** 3rd-Deriv 4.07579778e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.60500,11.43915] at 984 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BkV.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BkV.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BkV.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BkV.dat") ==> Suspected discontinuity encountered at r=1.62500007e+00 (|T^5| = 6.45378658e+00) ==> Suspected discontinuity encountered at r=1.63500007e+00 (|T^5| = 5.73234978e+00) ==> Suspected discontinuity encountered at r=1.64500007e+00 (|T^5| = 5.08540201e+00) ==> Suspected discontinuity encountered at r=1.65500007e+00 (|T^5| = 4.49417355e+00) ==> Suspected discontinuity encountered at r=1.66500007e+00 (|T^5| = 3.97837087e+00) ==> Suspected discontinuity encountered at r=1.67500007e+00 (|T^5| = 3.53983509e+00) ==> Suspected discontinuity encountered at r=1.68500007e+00 (|T^5| = 3.15181214e+00) ==> Suspected discontinuity encountered at r=1.69500007e+00 (|T^5| = 2.76278519e+00) ==> Suspected discontinuity encountered at r=1.70500007e+00 (|T^5| = 2.54017803e+00) ==> Suspected discontinuity encountered at r=1.71500007e+00 (|T^5| = 2.15754381e+00) ==> Suspected discontinuity encountered at r=1.72500007e+00 (|T^5| = 1.99186857e+00) ==> Suspected discontinuity encountered at r=1.73500007e+00 (|T^5| = 1.73311643e+00) ==> Suspected discontinuity encountered at r=1.74500007e+00 (|T^5| = 1.58022637e+00) ==> Suspected discontinuity encountered at r=1.75500007e+00 (|T^5| = 1.39000257e+00) ==> Suspected discontinuity encountered at r=1.76500007e+00 (|T^5| = 1.24241862e+00) ==> Suspected discontinuity encountered at r=1.77500007e+00 (|T^5| = 1.12062244e+00) ----------------------------------------------------------------------------------------------------- DIMER Bk--W ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.29999914e+00 -2.93795174e+00 33 66 none Cutoff separation: 1.17598500e+01 -6.50121103e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -6.50121103e-12 yes 1st-Deriv 1.46456448e-03 ** NO ** 2nd-Deriv -8.71410647e-04 ** NO ** 3rd-Deriv 5.92400362e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.65000,11.75985] at 1011 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BkW.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BkW.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BkW.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BkW.dat") ==> Suspected discontinuity encountered at r=1.66999957e+00 (|T^5| = 8.28283275e+00) ==> Suspected discontinuity encountered at r=1.67999957e+00 (|T^5| = 7.28746693e+00) ==> Suspected discontinuity encountered at r=1.68999957e+00 (|T^5| = 6.55924171e+00) ==> Suspected discontinuity encountered at r=1.69999957e+00 (|T^5| = 5.75437757e+00) ==> Suspected discontinuity encountered at r=1.70999957e+00 (|T^5| = 5.25488475e+00) ==> Suspected discontinuity encountered at r=1.71999957e+00 (|T^5| = 4.47187106e+00) ==> Suspected discontinuity encountered at r=1.72999957e+00 (|T^5| = 4.12569228e+00) ==> Suspected discontinuity encountered at r=1.73999957e+00 (|T^5| = 3.65309096e+00) ==> Suspected discontinuity encountered at r=1.74999957e+00 (|T^5| = 3.24564251e+00) ==> Suspected discontinuity encountered at r=1.75999957e+00 (|T^5| = 2.88272139e+00) ==> Suspected discontinuity encountered at r=1.76999957e+00 (|T^5| = 2.61571785e+00) ==> Suspected discontinuity encountered at r=1.77999957e+00 (|T^5| = 2.30485025e+00) ==> Suspected discontinuity encountered at r=1.78999957e+00 (|T^5| = 2.06917811e+00) ==> Suspected discontinuity encountered at r=1.79999957e+00 (|T^5| = 1.84899326e+00) ==> Suspected discontinuity encountered at r=1.80999957e+00 (|T^5| = 1.66320344e+00) ==> Suspected discontinuity encountered at r=1.81999957e+00 (|T^5| = 1.48395303e+00) ==> Suspected discontinuity encountered at r=1.82999957e+00 (|T^5| = 1.32976299e+00) ==> Suspected discontinuity encountered at r=1.83999957e+00 (|T^5| = 1.19948769e+00) ==> Suspected discontinuity encountered at r=1.84999957e+00 (|T^5| = 1.06374409e+00) ----------------------------------------------------------------------------------------------------- DIMER Bk--Xe ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.08000219e+00 -1.73320287e-01 34 68 none Cutoff separation: 1.09758850e+01 -2.82277104e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.82277104e-13 yes 1st-Deriv 9.25703844e-05 ** NO ** 2nd-Deriv -5.90131325e-05 ** NO ** 3rd-Deriv 4.29836563e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.54000,10.97588] at 944 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BkXe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BkXe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BkXe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BkXe.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Bk--Y ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.58000290e+00 -1.86292074e+00 33 66 none Cutoff separation: 1.27577000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 8.56014661e-04 ** NO ** 2nd-Deriv -4.69496005e-04 ** NO ** 3rd-Deriv 2.94116334e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.79000,12.75770] at 1097 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BkY.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BkY.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BkY.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BkY.dat") ==> Suspected discontinuity encountered at r=1.81000145e+00 (|T^5| = 2.77472910e+00) ==> Suspected discontinuity encountered at r=1.82000145e+00 (|T^5| = 2.50809203e+00) ==> Suspected discontinuity encountered at r=1.83000145e+00 (|T^5| = 2.25167333e+00) ==> Suspected discontinuity encountered at r=1.84000145e+00 (|T^5| = 2.00804677e+00) ==> Suspected discontinuity encountered at r=1.85000145e+00 (|T^5| = 1.80590514e+00) ==> Suspected discontinuity encountered at r=1.86000145e+00 (|T^5| = 1.63329198e+00) ==> Suspected discontinuity encountered at r=1.87000145e+00 (|T^5| = 1.44234789e+00) ==> Suspected discontinuity encountered at r=1.88000145e+00 (|T^5| = 1.31557693e+00) ==> Suspected discontinuity encountered at r=1.89000145e+00 (|T^5| = 1.19251446e+00) ==> Suspected discontinuity encountered at r=1.90000145e+00 (|T^5| = 1.04071575e+00) ----------------------------------------------------------------------------------------------------- DIMER Bk--Yb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.54999949e+00 -4.04945550e-01 33 66 none Cutoff separation: 1.26507500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.87648748e-04 ** NO ** 2nd-Deriv -1.03790287e-04 ** NO ** 3rd-Deriv 6.55660079e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.77500,12.65075] at 1088 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BkYb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BkYb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BkYb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BkYb.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Bk--Zn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.89999856e+00 -4.90790389e-01 34 68 none Cutoff separation: 1.03344350e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.78399801e-04 ** NO ** 2nd-Deriv -1.88495475e-04 ** NO ** 3rd-Deriv 1.45806117e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.45000,10.33444] at 889 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BkZn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BkZn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BkZn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BkZn.dat") ==> Suspected discontinuity encountered at r=1.46999928e+00 (|T^5| = 3.72623460e+00) ==> Suspected discontinuity encountered at r=1.47999928e+00 (|T^5| = 3.25890356e+00) ==> Suspected discontinuity encountered at r=1.48999928e+00 (|T^5| = 2.84846105e+00) ==> Suspected discontinuity encountered at r=1.49999928e+00 (|T^5| = 2.49073967e+00) ==> Suspected discontinuity encountered at r=1.50999928e+00 (|T^5| = 2.18110368e+00) ==> Suspected discontinuity encountered at r=1.51999928e+00 (|T^5| = 1.91930384e+00) ==> Suspected discontinuity encountered at r=1.52999928e+00 (|T^5| = 1.67122103e+00) ==> Suspected discontinuity encountered at r=1.53999928e+00 (|T^5| = 1.48054254e+00) ==> Suspected discontinuity encountered at r=1.54999928e+00 (|T^5| = 1.29203303e+00) ==> Suspected discontinuity encountered at r=1.55999928e+00 (|T^5| = 1.14118957e+00) ==> Suspected discontinuity encountered at r=1.56999928e+00 (|T^5| = 1.00376362e+00) ----------------------------------------------------------------------------------------------------- DIMER Bk--Zr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.43000269e+00 -1.95908140e+00 33 66 none Cutoff separation: 1.22231500e+01 -1.77244135e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.77244135e-12 yes 1st-Deriv 9.39573177e-04 ** NO ** 2nd-Deriv -5.37853028e-04 ** NO ** 3rd-Deriv 3.51782893e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.71500,12.22315] at 1051 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BkZr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BkZr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BkZr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BkZr.dat") ==> Suspected discontinuity encountered at r=1.73500134e+00 (|T^5| = 4.14166267e+00) ==> Suspected discontinuity encountered at r=1.74500134e+00 (|T^5| = 3.62791531e+00) ==> Suspected discontinuity encountered at r=1.75500134e+00 (|T^5| = 3.26835445e+00) ==> Suspected discontinuity encountered at r=1.76500134e+00 (|T^5| = 2.89228110e+00) ==> Suspected discontinuity encountered at r=1.77500134e+00 (|T^5| = 2.62025670e+00) ==> Suspected discontinuity encountered at r=1.78500134e+00 (|T^5| = 2.28526013e+00) ==> Suspected discontinuity encountered at r=1.79500134e+00 (|T^5| = 2.10609131e+00) ==> Suspected discontinuity encountered at r=1.80500134e+00 (|T^5| = 1.84136314e+00) ==> Suspected discontinuity encountered at r=1.81500134e+00 (|T^5| = 1.68244276e+00) ==> Suspected discontinuity encountered at r=1.82500134e+00 (|T^5| = 1.46057298e+00) ==> Suspected discontinuity encountered at r=1.83500134e+00 (|T^5| = 1.36822316e+00) ==> Suspected discontinuity encountered at r=1.84500134e+00 (|T^5| = 1.18316874e+00) ==> Suspected discontinuity encountered at r=1.85500134e+00 (|T^5| = 1.08061083e+00) ----------------------------------------------------------------------------------------------------- DIMER Br--C ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.96000394e+00 -3.53941929e+00 32 64 none Cutoff separation: 6.98464500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.97068473e-03 ** NO ** 2nd-Deriv -2.97612601e-03 ** NO ** 3rd-Deriv 3.40528395e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [0.98000,6.98465] at 601 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BrC.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrC.dat") ==> Suspected discontinuity encountered at r=1.00000197e+00 (|T^5| = 1.55488701e+00) ==> Suspected discontinuity encountered at r=1.01000197e+00 (|T^5| = 1.30077656e+00) ==> Suspected discontinuity encountered at r=1.02000197e+00 (|T^5| = 1.09009752e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrC.dat") ==> Suspected discontinuity encountered at r=1.00000197e+00 (|T^5| = 2.78824012e+01) ==> Suspected discontinuity encountered at r=1.01000197e+00 (|T^5| = 2.30961371e+01) ==> Suspected discontinuity encountered at r=1.02000197e+00 (|T^5| = 1.91668781e+01) ==> Suspected discontinuity encountered at r=1.03000197e+00 (|T^5| = 1.59348171e+01) ==> Suspected discontinuity encountered at r=1.04000197e+00 (|T^5| = 1.32713925e+01) ==> Suspected discontinuity encountered at r=1.05000197e+00 (|T^5| = 1.10723540e+01) ==> Suspected discontinuity encountered at r=1.06000197e+00 (|T^5| = 9.25350029e+00) ==> Suspected discontinuity encountered at r=1.07000197e+00 (|T^5| = 7.74637920e+00) ==> Suspected discontinuity encountered at r=1.08000197e+00 (|T^5| = 6.49542032e+00) ==> Suspected discontinuity encountered at r=1.09000197e+00 (|T^5| = 5.45524836e+00) ==> Suspected discontinuity encountered at r=1.10000197e+00 (|T^5| = 4.58893555e+00) ==> Suspected discontinuity encountered at r=1.11000197e+00 (|T^5| = 3.86619149e+00) ==> Suspected discontinuity encountered at r=1.12000197e+00 (|T^5| = 3.26225616e+00) ==> Suspected discontinuity encountered at r=1.13000197e+00 (|T^5| = 2.75680342e+00) ==> Suspected discontinuity encountered at r=1.14000197e+00 (|T^5| = 2.33309061e+00) ==> Suspected discontinuity encountered at r=1.15000197e+00 (|T^5| = 1.97736563e+00) ==> Suspected discontinuity encountered at r=1.16000197e+00 (|T^5| = 1.67826230e+00) ==> Suspected discontinuity encountered at r=1.17000197e+00 (|T^5| = 1.42639669e+00) ==> Suspected discontinuity encountered at r=1.18000197e+00 (|T^5| = 1.21399118e+00) ==> Suspected discontinuity encountered at r=1.19000197e+00 (|T^5| = 1.03461946e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrC.dat") ==> Suspected discontinuity encountered at r=1.00000197e+00 (|T^5| = 5.27733181e+02) ==> Suspected discontinuity encountered at r=1.01000197e+00 (|T^5| = 4.32875846e+02) ==> Suspected discontinuity encountered at r=1.02000197e+00 (|T^5| = 3.55632514e+02) ==> Suspected discontinuity encountered at r=1.03000197e+00 (|T^5| = 2.92924277e+02) ==> Suspected discontinuity encountered at r=1.04000197e+00 (|T^5| = 2.41545446e+02) ==> Suspected discontinuity encountered at r=1.05000197e+00 (|T^5| = 1.99646517e+02) ==> Suspected discontinuity encountered at r=1.06000197e+00 (|T^5| = 1.65284143e+02) ==> Suspected discontinuity encountered at r=1.07000197e+00 (|T^5| = 1.37072266e+02) ==> Suspected discontinuity encountered at r=1.08000197e+00 (|T^5| = 1.13877037e+02) ==> Suspected discontinuity encountered at r=1.09000197e+00 (|T^5| = 9.47796725e+01) ==> Suspected discontinuity encountered at r=1.10000197e+00 (|T^5| = 7.89940590e+01) ==> Suspected discontinuity encountered at r=1.11000197e+00 (|T^5| = 6.59661191e+01) ==> Suspected discontinuity encountered at r=1.12000197e+00 (|T^5| = 5.51656891e+01) ==> Suspected discontinuity encountered at r=1.13000197e+00 (|T^5| = 4.62036034e+01) ==> Suspected discontinuity encountered at r=1.14000197e+00 (|T^5| = 3.87680420e+01) ==> Suspected discontinuity encountered at r=1.15000197e+00 (|T^5| = 3.25720851e+01) ==> Suspected discontinuity encountered at r=1.16000197e+00 (|T^5| = 2.74049996e+01) ==> Suspected discontinuity encountered at r=1.17000197e+00 (|T^5| = 2.30959904e+01) ==> Suspected discontinuity encountered at r=1.18000197e+00 (|T^5| = 1.94970614e+01) ==> Suspected discontinuity encountered at r=1.19000197e+00 (|T^5| = 1.64656483e+01) ==> Suspected discontinuity encountered at r=1.20000197e+00 (|T^5| = 1.39476301e+01) ==> Suspected discontinuity encountered at r=1.21000197e+00 (|T^5| = 1.18136334e+01) ==> Suspected discontinuity encountered at r=1.22000197e+00 (|T^5| = 1.00258442e+01) ==> Suspected discontinuity encountered at r=1.23000197e+00 (|T^5| = 8.52243854e+00) ==> Suspected discontinuity encountered at r=1.24000197e+00 (|T^5| = 7.24719243e+00) ==> Suspected discontinuity encountered at r=1.25000197e+00 (|T^5| = 6.17915383e+00) ==> Suspected discontinuity encountered at r=1.26000197e+00 (|T^5| = 5.26809557e+00) ==> Suspected discontinuity encountered at r=1.27000197e+00 (|T^5| = 4.49984552e+00) ==> Suspected discontinuity encountered at r=1.28000197e+00 (|T^5| = 3.85029971e+00) ==> Suspected discontinuity encountered at r=1.29000197e+00 (|T^5| = 3.29305044e+00) ==> Suspected discontinuity encountered at r=1.30000197e+00 (|T^5| = 2.82519118e+00) ==> Suspected discontinuity encountered at r=1.31000197e+00 (|T^5| = 2.42591537e+00) ==> Suspected discontinuity encountered at r=1.32000197e+00 (|T^5| = 2.08064526e+00) ==> Suspected discontinuity encountered at r=1.33000197e+00 (|T^5| = 1.79308449e+00) ==> Suspected discontinuity encountered at r=1.34000197e+00 (|T^5| = 1.54210253e+00) ==> Suspected discontinuity encountered at r=1.35000197e+00 (|T^5| = 1.33084704e+00) ==> Suspected discontinuity encountered at r=1.36000197e+00 (|T^5| = 1.14773324e+00) ----------------------------------------------------------------------------------------------------- DIMER Br--Ca ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.95999977e+00 -5.10833566e-01 34 68 none Cutoff separation: 1.05482650e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.83893376e-04 ** NO ** 2nd-Deriv -1.88322497e-04 ** NO ** 3rd-Deriv 1.42623980e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.48000,10.54827] at 907 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BrCa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrCa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrCa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrCa.dat") ==> Suspected discontinuity encountered at r=1.49999988e+00 (|T^5| = 3.31342245e+00) ==> Suspected discontinuity encountered at r=1.50999988e+00 (|T^5| = 2.90680790e+00) ==> Suspected discontinuity encountered at r=1.51999988e+00 (|T^5| = 2.54463580e+00) ==> Suspected discontinuity encountered at r=1.52999988e+00 (|T^5| = 2.23858432e+00) ==> Suspected discontinuity encountered at r=1.53999988e+00 (|T^5| = 1.95517560e+00) ==> Suspected discontinuity encountered at r=1.54999988e+00 (|T^5| = 1.73172472e+00) ==> Suspected discontinuity encountered at r=1.55999988e+00 (|T^5| = 1.51250656e+00) ==> Suspected discontinuity encountered at r=1.56999988e+00 (|T^5| = 1.33621991e+00) ==> Suspected discontinuity encountered at r=1.57999988e+00 (|T^5| = 1.17704399e+00) ==> Suspected discontinuity encountered at r=1.58999988e+00 (|T^5| = 1.03784689e+00) ----------------------------------------------------------------------------------------------------- DIMER Br--Cd ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.64000267e+00 -2.72462237e-01 32 64 none Cutoff separation: 9.40791500e+00 -9.75440974e-14 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -9.75440974e-14 yes 1st-Deriv 1.69774391e-04 ** NO ** 2nd-Deriv -1.26268478e-04 ** NO ** 3rd-Deriv 1.07299033e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.32000,9.40791] at 809 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BrCd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrCd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrCd.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrCd.dat") ==> Suspected discontinuity encountered at r=1.34000134e+00 (|T^5| = 4.24766125e+00) ==> Suspected discontinuity encountered at r=1.35000134e+00 (|T^5| = 3.66129060e+00) ==> Suspected discontinuity encountered at r=1.36000134e+00 (|T^5| = 3.16241015e+00) ==> Suspected discontinuity encountered at r=1.37000134e+00 (|T^5| = 2.73191481e+00) ==> Suspected discontinuity encountered at r=1.38000134e+00 (|T^5| = 2.36187690e+00) ==> Suspected discontinuity encountered at r=1.39000134e+00 (|T^5| = 2.04827185e+00) ==> Suspected discontinuity encountered at r=1.40000134e+00 (|T^5| = 1.77034458e+00) ==> Suspected discontinuity encountered at r=1.41000134e+00 (|T^5| = 1.54228511e+00) ==> Suspected discontinuity encountered at r=1.42000134e+00 (|T^5| = 1.33401103e+00) ==> Suspected discontinuity encountered at r=1.43000134e+00 (|T^5| = 1.16343075e+00) ==> Suspected discontinuity encountered at r=1.44000134e+00 (|T^5| = 1.01014249e+00) ----------------------------------------------------------------------------------------------------- DIMER Br--Ce ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.24000354e+00 -2.24828647e+00 33 66 none Cutoff separation: 1.15460650e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.14151022e-03 ** NO ** 2nd-Deriv -6.91784857e-04 ** NO ** 3rd-Deriv 4.78847626e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.62000,11.54607] at 993 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BrCe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrCe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrCe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrCe.dat") ==> Suspected discontinuity encountered at r=1.64000177e+00 (|T^5| = 7.25382254e+00) ==> Suspected discontinuity encountered at r=1.65000177e+00 (|T^5| = 6.48207876e+00) ==> Suspected discontinuity encountered at r=1.66000177e+00 (|T^5| = 5.70092122e+00) ==> Suspected discontinuity encountered at r=1.67000177e+00 (|T^5| = 5.07950163e+00) ==> Suspected discontinuity encountered at r=1.68000177e+00 (|T^5| = 4.50317561e+00) ==> Suspected discontinuity encountered at r=1.69000177e+00 (|T^5| = 4.00303789e+00) ==> Suspected discontinuity encountered at r=1.70000177e+00 (|T^5| = 3.54285104e+00) ==> Suspected discontinuity encountered at r=1.71000177e+00 (|T^5| = 3.23206679e+00) ==> Suspected discontinuity encountered at r=1.72000177e+00 (|T^5| = 2.72581720e+00) ==> Suspected discontinuity encountered at r=1.73000177e+00 (|T^5| = 2.55443093e+00) ==> Suspected discontinuity encountered at r=1.74000177e+00 (|T^5| = 2.22551893e+00) ==> Suspected discontinuity encountered at r=1.75000177e+00 (|T^5| = 2.00551151e+00) ==> Suspected discontinuity encountered at r=1.76000177e+00 (|T^5| = 1.77056604e+00) ==> Suspected discontinuity encountered at r=1.77000177e+00 (|T^5| = 1.59092922e+00) ==> Suspected discontinuity encountered at r=1.78000177e+00 (|T^5| = 1.43235258e+00) ==> Suspected discontinuity encountered at r=1.79000177e+00 (|T^5| = 1.25644623e+00) ==> Suspected discontinuity encountered at r=1.80000177e+00 (|T^5| = 1.14574898e+00) ==> Suspected discontinuity encountered at r=1.81000177e+00 (|T^5| = 1.01450622e+00) ----------------------------------------------------------------------------------------------------- DIMER Br--Cf ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.88000190e+00 -1.10520142e+00 34 68 none Cutoff separation: 1.02631650e+01 -2.86491057e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -2.86491057e-12 yes 1st-Deriv 6.31280332e-04 ** NO ** 2nd-Deriv -4.30384970e-04 ** NO ** 3rd-Deriv 3.35250955e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.44000,10.26316] at 883 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BrCf.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrCf.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrCf.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrCf.dat") ==> Suspected discontinuity encountered at r=1.46000095e+00 (|T^5| = 8.86418022e+00) ==> Suspected discontinuity encountered at r=1.47000095e+00 (|T^5| = 7.71189131e+00) ==> Suspected discontinuity encountered at r=1.48000095e+00 (|T^5| = 6.76797738e+00) ==> Suspected discontinuity encountered at r=1.49000095e+00 (|T^5| = 5.88224377e+00) ==> Suspected discontinuity encountered at r=1.50000095e+00 (|T^5| = 5.17895217e+00) ==> Suspected discontinuity encountered at r=1.51000095e+00 (|T^5| = 4.51870717e+00) ==> Suspected discontinuity encountered at r=1.52000095e+00 (|T^5| = 3.96556052e+00) ==> Suspected discontinuity encountered at r=1.53000095e+00 (|T^5| = 3.47651537e+00) ==> Suspected discontinuity encountered at r=1.54000095e+00 (|T^5| = 3.05783177e+00) ==> Suspected discontinuity encountered at r=1.55000095e+00 (|T^5| = 2.68690394e+00) ==> Suspected discontinuity encountered at r=1.56000095e+00 (|T^5| = 2.35881916e+00) ==> Suspected discontinuity encountered at r=1.57000095e+00 (|T^5| = 2.07998318e+00) ==> Suspected discontinuity encountered at r=1.58000095e+00 (|T^5| = 1.83224500e+00) ==> Suspected discontinuity encountered at r=1.59000095e+00 (|T^5| = 1.61584635e+00) ==> Suspected discontinuity encountered at r=1.60000095e+00 (|T^5| = 1.42362858e+00) ==> Suspected discontinuity encountered at r=1.61000095e+00 (|T^5| = 1.26010198e+00) ==> Suspected discontinuity encountered at r=1.62000095e+00 (|T^5| = 1.11173802e+00) ==> Suspected discontinuity encountered at r=1.02300010e+01 (|T^5| = 6.32346602e+00) ----------------------------------------------------------------------------------------------------- DIMER Br--Cl ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.21999983e+00 -2.96945164e+00 31 62 none Cutoff separation: 7.91118000e+00 -8.01731988e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -8.01731988e-12 yes 1st-Deriv 2.20038358e-03 ** NO ** 2nd-Deriv -1.94613642e-03 ** NO ** 3rd-Deriv 1.96664633e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.11000,7.91118] at 681 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BrCl.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrCl.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrCl.dat") ==> Suspected discontinuity encountered at r=1.12999991e+00 (|T^5| = 1.03215155e+01) ==> Suspected discontinuity encountered at r=1.13999991e+00 (|T^5| = 8.73564992e+00) ==> Suspected discontinuity encountered at r=1.14999991e+00 (|T^5| = 7.40413513e+00) ==> Suspected discontinuity encountered at r=1.15999991e+00 (|T^5| = 6.28449076e+00) ==> Suspected discontinuity encountered at r=1.16999991e+00 (|T^5| = 5.34170128e+00) ==> Suspected discontinuity encountered at r=1.17999991e+00 (|T^5| = 4.54653491e+00) ==> Suspected discontinuity encountered at r=1.18999991e+00 (|T^5| = 3.87503284e+00) ==> Suspected discontinuity encountered at r=1.19999991e+00 (|T^5| = 3.30705431e+00) ==> Suspected discontinuity encountered at r=1.20999991e+00 (|T^5| = 2.82606091e+00) ==> Suspected discontinuity encountered at r=1.21999991e+00 (|T^5| = 2.41810994e+00) ==> Suspected discontinuity encountered at r=1.22999991e+00 (|T^5| = 2.07168872e+00) ==> Suspected discontinuity encountered at r=1.23999991e+00 (|T^5| = 1.77707777e+00) ==> Suspected discontinuity encountered at r=1.24999991e+00 (|T^5| = 1.52626474e+00) ==> Suspected discontinuity encountered at r=1.25999991e+00 (|T^5| = 1.31240533e+00) ==> Suspected discontinuity encountered at r=1.26999991e+00 (|T^5| = 1.12986966e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrCl.dat") ==> Suspected discontinuity encountered at r=1.12999991e+00 (|T^5| = 1.72917125e+02) ==> Suspected discontinuity encountered at r=1.13999991e+00 (|T^5| = 1.45127604e+02) ==> Suspected discontinuity encountered at r=1.14999991e+00 (|T^5| = 1.21901965e+02) ==> Suspected discontinuity encountered at r=1.15999991e+00 (|T^5| = 1.02589752e+02) ==> Suspected discontinuity encountered at r=1.16999991e+00 (|T^5| = 8.64779498e+01) ==> Suspected discontinuity encountered at r=1.17999991e+00 (|T^5| = 7.29547533e+01) ==> Suspected discontinuity encountered at r=1.18999991e+00 (|T^5| = 6.16768766e+01) ==> Suspected discontinuity encountered at r=1.19999991e+00 (|T^5| = 5.22069934e+01) ==> Suspected discontinuity encountered at r=1.20999991e+00 (|T^5| = 4.42212933e+01) ==> Suspected discontinuity encountered at r=1.21999991e+00 (|T^5| = 3.75549198e+01) ==> Suspected discontinuity encountered at r=1.22999991e+00 (|T^5| = 3.19025778e+01) ==> Suspected discontinuity encountered at r=1.23999991e+00 (|T^5| = 2.71486051e+01) ==> Suspected discontinuity encountered at r=1.24999991e+00 (|T^5| = 2.31336478e+01) ==> Suspected discontinuity encountered at r=1.25999991e+00 (|T^5| = 1.97301666e+01) ==> Suspected discontinuity encountered at r=1.26999991e+00 (|T^5| = 1.68578357e+01) ==> Suspected discontinuity encountered at r=1.27999991e+00 (|T^5| = 1.44138104e+01) ==> Suspected discontinuity encountered at r=1.28999991e+00 (|T^5| = 1.23460582e+01) ==> Suspected discontinuity encountered at r=1.29999991e+00 (|T^5| = 1.05784455e+01) ==> Suspected discontinuity encountered at r=1.30999991e+00 (|T^5| = 9.08498392e+00) ==> Suspected discontinuity encountered at r=1.31999991e+00 (|T^5| = 7.80191189e+00) ==> Suspected discontinuity encountered at r=1.32999991e+00 (|T^5| = 6.71506485e+00) ==> Suspected discontinuity encountered at r=1.33999991e+00 (|T^5| = 5.78061152e+00) ==> Suspected discontinuity encountered at r=1.34999991e+00 (|T^5| = 4.98661240e+00) ==> Suspected discontinuity encountered at r=1.35999991e+00 (|T^5| = 4.30069522e+00) ==> Suspected discontinuity encountered at r=1.36999991e+00 (|T^5| = 3.71958483e+00) ==> Suspected discontinuity encountered at r=1.37999991e+00 (|T^5| = 3.21307275e+00) ==> Suspected discontinuity encountered at r=1.38999991e+00 (|T^5| = 2.78666557e+00) ==> Suspected discontinuity encountered at r=1.39999991e+00 (|T^5| = 2.41192309e+00) ==> Suspected discontinuity encountered at r=1.40999991e+00 (|T^5| = 2.09352674e+00) ==> Suspected discontinuity encountered at r=1.41999991e+00 (|T^5| = 1.81956244e+00) ==> Suspected discontinuity encountered at r=1.42999991e+00 (|T^5| = 1.57899793e+00) ==> Suspected discontinuity encountered at r=1.43999991e+00 (|T^5| = 1.37741294e+00) ==> Suspected discontinuity encountered at r=1.44999991e+00 (|T^5| = 1.19678544e+00) ==> Suspected discontinuity encountered at r=1.45999991e+00 (|T^5| = 1.04509081e+00) ==> Suspected discontinuity encountered at r=7.87999991e+00 (|T^5| = 2.97590959e+01) ----------------------------------------------------------------------------------------------------- DIMER Br--Cm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.89000304e+00 -1.92780778e+00 34 68 none Cutoff separation: 1.02988150e+01 -8.52168141e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -8.52168141e-12 yes 1st-Deriv 1.09732704e-03 ** NO ** 2nd-Deriv -7.45529743e-04 ** NO ** 3rd-Deriv 5.78724617e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.44500,10.29881] at 886 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BrCm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrCm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrCm.dat") ==> Suspected discontinuity encountered at r=1.46500152e+00 (|T^5| = 1.16272925e+00) ==> Suspected discontinuity encountered at r=1.47500152e+00 (|T^5| = 1.02217200e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrCm.dat") ==> Suspected discontinuity encountered at r=1.46500152e+00 (|T^5| = 1.50437070e+01) ==> Suspected discontinuity encountered at r=1.47500152e+00 (|T^5| = 1.31387632e+01) ==> Suspected discontinuity encountered at r=1.48500152e+00 (|T^5| = 1.14570529e+01) ==> Suspected discontinuity encountered at r=1.49500152e+00 (|T^5| = 1.00512168e+01) ==> Suspected discontinuity encountered at r=1.50500152e+00 (|T^5| = 8.78683237e+00) ==> Suspected discontinuity encountered at r=1.51500152e+00 (|T^5| = 7.69947069e+00) ==> Suspected discontinuity encountered at r=1.52500152e+00 (|T^5| = 6.75216596e+00) ==> Suspected discontinuity encountered at r=1.53500152e+00 (|T^5| = 5.92124498e+00) ==> Suspected discontinuity encountered at r=1.54500152e+00 (|T^5| = 5.22587991e+00) ==> Suspected discontinuity encountered at r=1.55500152e+00 (|T^5| = 4.56375447e+00) ==> Suspected discontinuity encountered at r=1.56500152e+00 (|T^5| = 4.03072945e+00) ==> Suspected discontinuity encountered at r=1.57500152e+00 (|T^5| = 3.55352322e+00) ==> Suspected discontinuity encountered at r=1.58500152e+00 (|T^5| = 3.12752949e+00) ==> Suspected discontinuity encountered at r=1.59500152e+00 (|T^5| = 2.75220356e+00) ==> Suspected discontinuity encountered at r=1.60500152e+00 (|T^5| = 2.44612316e+00) ==> Suspected discontinuity encountered at r=1.61500152e+00 (|T^5| = 2.13978372e+00) ==> Suspected discontinuity encountered at r=1.62500152e+00 (|T^5| = 1.90958245e+00) ==> Suspected discontinuity encountered at r=1.63500152e+00 (|T^5| = 1.68235680e+00) ==> Suspected discontinuity encountered at r=1.64500152e+00 (|T^5| = 1.48778675e+00) ==> Suspected discontinuity encountered at r=1.65500152e+00 (|T^5| = 1.32349571e+00) ==> Suspected discontinuity encountered at r=1.66500152e+00 (|T^5| = 1.16801938e+00) ==> Suspected discontinuity encountered at r=1.67500152e+00 (|T^5| = 1.04027435e+00) ==> Suspected discontinuity encountered at r=1.02650015e+01 (|T^5| = 1.01034502e+00) ----------------------------------------------------------------------------------------------------- DIMER Br--Cn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.42000011e+00 -2.83527023e-01 33 66 none Cutoff separation: 8.62389999e+00 -1.33429400e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.33429400e-12 yes 1st-Deriv 1.92732144e-04 ** NO ** 2nd-Deriv -1.56374736e-04 ** NO ** 3rd-Deriv 1.44962980e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.21000,8.62390] at 742 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BrCn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrCn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrCn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrCn.dat") ==> Suspected discontinuity encountered at r=1.23000006e+00 (|T^5| = 8.58496318e+00) ==> Suspected discontinuity encountered at r=1.24000006e+00 (|T^5| = 7.29705474e+00) ==> Suspected discontinuity encountered at r=1.25000006e+00 (|T^5| = 6.22365065e+00) ==> Suspected discontinuity encountered at r=1.26000006e+00 (|T^5| = 5.30677585e+00) ==> Suspected discontinuity encountered at r=1.27000006e+00 (|T^5| = 4.53285557e+00) ==> Suspected discontinuity encountered at r=1.28000006e+00 (|T^5| = 3.87829554e+00) ==> Suspected discontinuity encountered at r=1.29000006e+00 (|T^5| = 3.31849681e+00) ==> Suspected discontinuity encountered at r=1.30000006e+00 (|T^5| = 2.84781891e+00) ==> Suspected discontinuity encountered at r=1.31000006e+00 (|T^5| = 2.44149752e+00) ==> Suspected discontinuity encountered at r=1.32000006e+00 (|T^5| = 2.10024012e+00) ==> Suspected discontinuity encountered at r=1.33000006e+00 (|T^5| = 1.80558635e+00) ==> Suspected discontinuity encountered at r=1.34000006e+00 (|T^5| = 1.55534729e+00) ==> Suspected discontinuity encountered at r=1.35000006e+00 (|T^5| = 1.34089398e+00) ==> Suspected discontinuity encountered at r=1.36000006e+00 (|T^5| = 1.15774722e+00) ----------------------------------------------------------------------------------------------------- DIMER Br--Co ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.45999905e+00 -1.58522559e+00 32 64 none Cutoff separation: 8.76644500e+00 -5.18866243e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -5.18866243e-12 yes 1st-Deriv 1.06005764e-03 ** NO ** 2nd-Deriv -8.46100824e-04 ** NO ** 3rd-Deriv 7.71601128e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.23000,8.76644] at 754 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BrCo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrCo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrCo.dat") ==> Suspected discontinuity encountered at r=1.24999952e+00 (|T^5| = 2.79484145e+00) ==> Suspected discontinuity encountered at r=1.25999952e+00 (|T^5| = 2.40328533e+00) ==> Suspected discontinuity encountered at r=1.26999952e+00 (|T^5| = 2.06913440e+00) ==> Suspected discontinuity encountered at r=1.27999952e+00 (|T^5| = 1.78345954e+00) ==> Suspected discontinuity encountered at r=1.28999952e+00 (|T^5| = 1.53902511e+00) ==> Suspected discontinuity encountered at r=1.29999952e+00 (|T^5| = 1.32959167e+00) ==> Suspected discontinuity encountered at r=1.30999952e+00 (|T^5| = 1.14994479e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrCo.dat") ==> Suspected discontinuity encountered at r=1.24999952e+00 (|T^5| = 4.23374299e+01) ==> Suspected discontinuity encountered at r=1.25999952e+00 (|T^5| = 3.61368990e+01) ==> Suspected discontinuity encountered at r=1.26999952e+00 (|T^5| = 3.08585102e+01) ==> Suspected discontinuity encountered at r=1.27999952e+00 (|T^5| = 2.63883892e+01) ==> Suspected discontinuity encountered at r=1.28999952e+00 (|T^5| = 2.25980762e+01) ==> Suspected discontinuity encountered at r=1.29999952e+00 (|T^5| = 1.93807401e+01) ==> Suspected discontinuity encountered at r=1.30999952e+00 (|T^5| = 1.66321702e+01) ==> Suspected discontinuity encountered at r=1.31999952e+00 (|T^5| = 1.42784511e+01) ==> Suspected discontinuity encountered at r=1.32999952e+00 (|T^5| = 1.23045671e+01) ==> Suspected discontinuity encountered at r=1.33999952e+00 (|T^5| = 1.05818872e+01) ==> Suspected discontinuity encountered at r=1.34999952e+00 (|T^5| = 9.12713423e+00) ==> Suspected discontinuity encountered at r=1.35999952e+00 (|T^5| = 7.88861684e+00) ==> Suspected discontinuity encountered at r=1.36999952e+00 (|T^5| = 6.79807483e+00) ==> Suspected discontinuity encountered at r=1.37999952e+00 (|T^5| = 5.89583243e+00) ==> Suspected discontinuity encountered at r=1.38999952e+00 (|T^5| = 5.09742017e+00) ==> Suspected discontinuity encountered at r=1.39999952e+00 (|T^5| = 4.41779599e+00) ==> Suspected discontinuity encountered at r=1.40999952e+00 (|T^5| = 3.83823066e+00) ==> Suspected discontinuity encountered at r=1.41999952e+00 (|T^5| = 3.33074078e+00) ==> Suspected discontinuity encountered at r=1.42999952e+00 (|T^5| = 2.89424214e+00) ==> Suspected discontinuity encountered at r=1.43999952e+00 (|T^5| = 2.51994490e+00) ==> Suspected discontinuity encountered at r=1.44999952e+00 (|T^5| = 2.19687289e+00) ==> Suspected discontinuity encountered at r=1.45999952e+00 (|T^5| = 1.91161612e+00) ==> Suspected discontinuity encountered at r=1.46999952e+00 (|T^5| = 1.67158359e+00) ==> Suspected discontinuity encountered at r=1.47999952e+00 (|T^5| = 1.45937949e+00) ==> Suspected discontinuity encountered at r=1.48999952e+00 (|T^5| = 1.27271313e+00) ==> Suspected discontinuity encountered at r=1.49999952e+00 (|T^5| = 1.11967813e+00) ----------------------------------------------------------------------------------------------------- DIMER Br--Cr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.59000261e+00 -1.73854360e+00 32 64 none Cutoff separation: 9.22971000e+00 -3.19838340e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -3.19838340e-13 yes 1st-Deriv 1.10424072e-03 ** NO ** 2nd-Deriv -8.37127965e-04 ** NO ** 3rd-Deriv 7.25100206e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.29500,9.22971] at 794 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BrCr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrCr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrCr.dat") ==> Suspected discontinuity encountered at r=1.31500130e+00 (|T^5| = 2.17739337e+00) ==> Suspected discontinuity encountered at r=1.32500130e+00 (|T^5| = 1.88631338e+00) ==> Suspected discontinuity encountered at r=1.33500130e+00 (|T^5| = 1.63590100e+00) ==> Suspected discontinuity encountered at r=1.34500130e+00 (|T^5| = 1.42021918e+00) ==> Suspected discontinuity encountered at r=1.35500130e+00 (|T^5| = 1.23429087e+00) ==> Suspected discontinuity encountered at r=1.36500130e+00 (|T^5| = 1.07377127e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrCr.dat") ==> Suspected discontinuity encountered at r=1.31500130e+00 (|T^5| = 3.13447231e+01) ==> Suspected discontinuity encountered at r=1.32500130e+00 (|T^5| = 2.69815559e+01) ==> Suspected discontinuity encountered at r=1.33500130e+00 (|T^5| = 2.32117011e+01) ==> Suspected discontinuity encountered at r=1.34500130e+00 (|T^5| = 1.99979223e+01) ==> Suspected discontinuity encountered at r=1.35500130e+00 (|T^5| = 1.72709254e+01) ==> Suspected discontinuity encountered at r=1.36500130e+00 (|T^5| = 1.48859351e+01) ==> Suspected discontinuity encountered at r=1.37500130e+00 (|T^5| = 1.29005209e+01) ==> Suspected discontinuity encountered at r=1.38500130e+00 (|T^5| = 1.11450455e+01) ==> Suspected discontinuity encountered at r=1.39500130e+00 (|T^5| = 9.65795268e+00) ==> Suspected discontinuity encountered at r=1.40500130e+00 (|T^5| = 8.38603955e+00) ==> Suspected discontinuity encountered at r=1.41500130e+00 (|T^5| = 7.26281188e+00) ==> Suspected discontinuity encountered at r=1.42500130e+00 (|T^5| = 6.33104564e+00) ==> Suspected discontinuity encountered at r=1.43500130e+00 (|T^5| = 5.49081498e+00) ==> Suspected discontinuity encountered at r=1.44500130e+00 (|T^5| = 4.78633221e+00) ==> Suspected discontinuity encountered at r=1.45500130e+00 (|T^5| = 4.17464905e+00) ==> Suspected discontinuity encountered at r=1.46500130e+00 (|T^5| = 3.63446310e+00) ==> Suspected discontinuity encountered at r=1.47500130e+00 (|T^5| = 3.18200790e+00) ==> Suspected discontinuity encountered at r=1.48500130e+00 (|T^5| = 2.76919344e+00) ==> Suspected discontinuity encountered at r=1.49500130e+00 (|T^5| = 2.43538465e+00) ==> Suspected discontinuity encountered at r=1.50500130e+00 (|T^5| = 2.12205658e+00) ==> Suspected discontinuity encountered at r=1.51500130e+00 (|T^5| = 1.86345846e+00) ==> Suspected discontinuity encountered at r=1.52500130e+00 (|T^5| = 1.63295303e+00) ==> Suspected discontinuity encountered at r=1.53500130e+00 (|T^5| = 1.43671186e+00) ==> Suspected discontinuity encountered at r=1.54500130e+00 (|T^5| = 1.25635382e+00) ==> Suspected discontinuity encountered at r=1.55500130e+00 (|T^5| = 1.11067058e+00) ----------------------------------------------------------------------------------------------------- DIMER Br--Cs ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.64000411e+00 -9.05231885e-01 35 70 none Cutoff separation: 1.29714650e+01 -1.01048792e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.01048792e-12 yes 1st-Deriv 4.09111090e-04 ** NO ** 2nd-Deriv -2.20682741e-04 ** NO ** 3rd-Deriv 1.36010856e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.82000,12.97146] at 1116 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BrCs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrCs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrCs.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrCs.dat") ==> Suspected discontinuity encountered at r=1.84000206e+00 (|T^5| = 1.20005170e+00) ==> Suspected discontinuity encountered at r=1.85000206e+00 (|T^5| = 1.05508064e+00) ==> Suspected discontinuity encountered at r=1.29400021e+01 (|T^5| = 3.91687133e+00) ----------------------------------------------------------------------------------------------------- DIMER Br--Cu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.52000026e+00 -2.00532926e+00 32 64 none Cutoff separation: 8.98025999e+00 -7.79555587e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -7.79555587e-12 yes 1st-Deriv 1.30906191e-03 ** NO ** 2nd-Deriv -1.01997006e-03 ** NO ** 3rd-Deriv 9.08014436e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.26000,8.98026] at 773 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BrCu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrCu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrCu.dat") ==> Suspected discontinuity encountered at r=1.28000013e+00 (|T^5| = 3.01301407e+00) ==> Suspected discontinuity encountered at r=1.29000013e+00 (|T^5| = 2.60008195e+00) ==> Suspected discontinuity encountered at r=1.30000013e+00 (|T^5| = 2.24627881e+00) ==> Suspected discontinuity encountered at r=1.31000013e+00 (|T^5| = 1.94275511e+00) ==> Suspected discontinuity encountered at r=1.32000013e+00 (|T^5| = 1.68213955e+00) ==> Suspected discontinuity encountered at r=1.33000013e+00 (|T^5| = 1.45803369e+00) ==> Suspected discontinuity encountered at r=1.34000013e+00 (|T^5| = 1.26512502e+00) ==> Suspected discontinuity encountered at r=1.35000013e+00 (|T^5| = 1.09891713e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrCu.dat") ==> Suspected discontinuity encountered at r=1.28000013e+00 (|T^5| = 4.45807141e+01) ==> Suspected discontinuity encountered at r=1.29000013e+00 (|T^5| = 3.81817263e+01) ==> Suspected discontinuity encountered at r=1.30000013e+00 (|T^5| = 3.27414484e+01) ==> Suspected discontinuity encountered at r=1.31000013e+00 (|T^5| = 2.80708651e+01) ==> Suspected discontinuity encountered at r=1.32000013e+00 (|T^5| = 2.41656348e+01) ==> Suspected discontinuity encountered at r=1.33000013e+00 (|T^5| = 2.07512456e+01) ==> Suspected discontinuity encountered at r=1.34000013e+00 (|T^5| = 1.78929950e+01) ==> Suspected discontinuity encountered at r=1.35000013e+00 (|T^5| = 1.54293777e+01) ==> Suspected discontinuity encountered at r=1.36000013e+00 (|T^5| = 1.32953556e+01) ==> Suspected discontinuity encountered at r=1.37000013e+00 (|T^5| = 1.15162047e+01) ==> Suspected discontinuity encountered at r=1.38000013e+00 (|T^5| = 9.94942323e+00) ==> Suspected discontinuity encountered at r=1.39000013e+00 (|T^5| = 8.60247637e+00) ==> Suspected discontinuity encountered at r=1.40000013e+00 (|T^5| = 7.48194562e+00) ==> Suspected discontinuity encountered at r=1.41000013e+00 (|T^5| = 6.47053013e+00) ==> Suspected discontinuity encountered at r=1.42000013e+00 (|T^5| = 5.62981027e+00) ==> Suspected discontinuity encountered at r=1.43000013e+00 (|T^5| = 4.89501379e+00) ==> Suspected discontinuity encountered at r=1.44000013e+00 (|T^5| = 4.25384149e+00) ==> Suspected discontinuity encountered at r=1.45000013e+00 (|T^5| = 3.70992935e+00) ==> Suspected discontinuity encountered at r=1.46000013e+00 (|T^5| = 3.23404266e+00) ==> Suspected discontinuity encountered at r=1.47000013e+00 (|T^5| = 2.82022380e+00) ==> Suspected discontinuity encountered at r=1.48000013e+00 (|T^5| = 2.46774302e+00) ==> Suspected discontinuity encountered at r=1.49000013e+00 (|T^5| = 2.15110279e+00) ==> Suspected discontinuity encountered at r=1.50000013e+00 (|T^5| = 1.88964643e+00) ==> Suspected discontinuity encountered at r=1.51000013e+00 (|T^5| = 1.64968213e+00) ==> Suspected discontinuity encountered at r=1.52000013e+00 (|T^5| = 1.44766086e+00) ==> Suspected discontinuity encountered at r=1.53000013e+00 (|T^5| = 1.27061729e+00) ==> Suspected discontinuity encountered at r=1.54000013e+00 (|T^5| = 1.11647844e+00) ==> Suspected discontinuity encountered at r=8.95000013e+00 (|T^5| = 3.31579592e+00) ----------------------------------------------------------------------------------------------------- DIMER Br--Db ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.69000275e+00 -2.66204686e+00 32 64 none Cutoff separation: 9.58606500e+00 -4.12776280e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -4.12776280e-12 yes 1st-Deriv 1.62795655e-03 ** NO ** 2nd-Deriv -1.18827945e-03 ** NO ** 3rd-Deriv 9.90997259e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.34500,9.58606] at 825 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BrDb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrDb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrDb.dat") ==> Suspected discontinuity encountered at r=1.36500137e+00 (|T^5| = 2.59101125e+00) ==> Suspected discontinuity encountered at r=1.37500137e+00 (|T^5| = 2.25640876e+00) ==> Suspected discontinuity encountered at r=1.38500137e+00 (|T^5| = 1.96694903e+00) ==> Suspected discontinuity encountered at r=1.39500137e+00 (|T^5| = 1.71630109e+00) ==> Suspected discontinuity encountered at r=1.40500137e+00 (|T^5| = 1.49911405e+00) ==> Suspected discontinuity encountered at r=1.41500137e+00 (|T^5| = 1.31054730e+00) ==> Suspected discontinuity encountered at r=1.42500137e+00 (|T^5| = 1.14690920e+00) ==> Suspected discontinuity encountered at r=1.43500137e+00 (|T^5| = 1.00451734e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrDb.dat") ==> Suspected discontinuity encountered at r=1.36500137e+00 (|T^5| = 3.60067300e+01) ==> Suspected discontinuity encountered at r=1.37500137e+00 (|T^5| = 3.10502781e+01) ==> Suspected discontinuity encountered at r=1.38500137e+00 (|T^5| = 2.69279182e+01) ==> Suspected discontinuity encountered at r=1.39500137e+00 (|T^5| = 2.33005004e+01) ==> Suspected discontinuity encountered at r=1.40500137e+00 (|T^5| = 2.02268110e+01) ==> Suspected discontinuity encountered at r=1.41500137e+00 (|T^5| = 1.75367174e+01) ==> Suspected discontinuity encountered at r=1.42500137e+00 (|T^5| = 1.52562962e+01) ==> Suspected discontinuity encountered at r=1.43500137e+00 (|T^5| = 1.32680302e+01) ==> Suspected discontinuity encountered at r=1.44500137e+00 (|T^5| = 1.15423735e+01) ==> Suspected discontinuity encountered at r=1.45500137e+00 (|T^5| = 1.00735161e+01) ==> Suspected discontinuity encountered at r=1.46500137e+00 (|T^5| = 8.77232083e+00) ==> Suspected discontinuity encountered at r=1.47500137e+00 (|T^5| = 7.66431594e+00) ==> Suspected discontinuity encountered at r=1.48500137e+00 (|T^5| = 6.70871460e+00) ==> Suspected discontinuity encountered at r=1.49500137e+00 (|T^5| = 5.85394233e+00) ==> Suspected discontinuity encountered at r=1.50500137e+00 (|T^5| = 5.13119871e+00) ==> Suspected discontinuity encountered at r=1.51500137e+00 (|T^5| = 4.48955340e+00) ==> Suspected discontinuity encountered at r=1.52500137e+00 (|T^5| = 3.95506429e+00) ==> Suspected discontinuity encountered at r=1.53500137e+00 (|T^5| = 3.44654745e+00) ==> Suspected discontinuity encountered at r=1.54500137e+00 (|T^5| = 3.05219160e+00) ==> Suspected discontinuity encountered at r=1.55500137e+00 (|T^5| = 2.66382171e+00) ==> Suspected discontinuity encountered at r=1.56500137e+00 (|T^5| = 2.35647266e+00) ==> Suspected discontinuity encountered at r=1.57500137e+00 (|T^5| = 2.06826107e+00) ==> Suspected discontinuity encountered at r=1.58500137e+00 (|T^5| = 1.83036225e+00) ==> Suspected discontinuity encountered at r=1.59500137e+00 (|T^5| = 1.60637418e+00) ==> Suspected discontinuity encountered at r=1.60500137e+00 (|T^5| = 1.42092125e+00) ==> Suspected discontinuity encountered at r=1.61500137e+00 (|T^5| = 1.25995452e+00) ==> Suspected discontinuity encountered at r=1.62500137e+00 (|T^5| = 1.10481589e+00) ==> Suspected discontinuity encountered at r=9.55500137e+00 (|T^5| = 1.58024375e+01) ----------------------------------------------------------------------------------------------------- DIMER Br--Ds ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.48000132e+00 -2.35760649e+00 32 64 none Cutoff separation: 8.83771501e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.56385298e-03 ** NO ** 2nd-Deriv -1.23817537e-03 ** NO ** 3rd-Deriv 1.11933402e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.24000,8.83772] at 760 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BrDs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrDs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrDs.dat") ==> Suspected discontinuity encountered at r=1.26000066e+00 (|T^5| = 3.93918587e+00) ==> Suspected discontinuity encountered at r=1.27000066e+00 (|T^5| = 3.39139660e+00) ==> Suspected discontinuity encountered at r=1.28000066e+00 (|T^5| = 2.92324906e+00) ==> Suspected discontinuity encountered at r=1.29000066e+00 (|T^5| = 2.52255601e+00) ==> Suspected discontinuity encountered at r=1.30000066e+00 (|T^5| = 2.17931877e+00) ==> Suspected discontinuity encountered at r=1.31000066e+00 (|T^5| = 1.88483985e+00) ==> Suspected discontinuity encountered at r=1.32000066e+00 (|T^5| = 1.63197349e+00) ==> Suspected discontinuity encountered at r=1.33000066e+00 (|T^5| = 1.41453847e+00) ==> Suspected discontinuity encountered at r=1.34000066e+00 (|T^5| = 1.22740539e+00) ==> Suspected discontinuity encountered at r=1.35000066e+00 (|T^5| = 1.06611606e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrDs.dat") ==> Suspected discontinuity encountered at r=1.26000066e+00 (|T^5| = 5.92393588e+01) ==> Suspected discontinuity encountered at r=1.27000066e+00 (|T^5| = 5.05638355e+01) ==> Suspected discontinuity encountered at r=1.28000066e+00 (|T^5| = 4.32718537e+01) ==> Suspected discontinuity encountered at r=1.29000066e+00 (|T^5| = 3.70298653e+01) ==> Suspected discontinuity encountered at r=1.30000066e+00 (|T^5| = 3.17665570e+01) ==> Suspected discontinuity encountered at r=1.31000066e+00 (|T^5| = 2.72520108e+01) ==> Suspected discontinuity encountered at r=1.32000066e+00 (|T^5| = 2.34198586e+01) ==> Suspected discontinuity encountered at r=1.33000066e+00 (|T^5| = 2.01528239e+01) ==> Suspected discontinuity encountered at r=1.34000066e+00 (|T^5| = 1.73583486e+01) ==> Suspected discontinuity encountered at r=1.35000066e+00 (|T^5| = 1.49518893e+01) ==> Suspected discontinuity encountered at r=1.36000066e+00 (|T^5| = 1.29226999e+01) ==> Suspected discontinuity encountered at r=1.37000066e+00 (|T^5| = 1.11608593e+01) ==> Suspected discontinuity encountered at r=1.38000066e+00 (|T^5| = 9.64828217e+00) ==> Suspected discontinuity encountered at r=1.39000066e+00 (|T^5| = 8.35663945e+00) ==> Suspected discontinuity encountered at r=1.40000066e+00 (|T^5| = 7.25290198e+00) ==> Suspected discontinuity encountered at r=1.41000066e+00 (|T^5| = 6.27972096e+00) ==> Suspected discontinuity encountered at r=1.42000066e+00 (|T^5| = 5.46047235e+00) ==> Suspected discontinuity encountered at r=1.43000066e+00 (|T^5| = 4.74895239e+00) ==> Suspected discontinuity encountered at r=1.44000066e+00 (|T^5| = 4.12725062e+00) ==> Suspected discontinuity encountered at r=1.45000066e+00 (|T^5| = 3.59922624e+00) ==> Suspected discontinuity encountered at r=1.46000066e+00 (|T^5| = 3.13926547e+00) ==> Suspected discontinuity encountered at r=1.47000066e+00 (|T^5| = 2.73358130e+00) ==> Suspected discontinuity encountered at r=1.48000066e+00 (|T^5| = 2.39493321e+00) ==> Suspected discontinuity encountered at r=1.49000066e+00 (|T^5| = 2.08675785e+00) ==> Suspected discontinuity encountered at r=1.50000066e+00 (|T^5| = 1.83378255e+00) ==> Suspected discontinuity encountered at r=1.51000066e+00 (|T^5| = 1.59919127e+00) ==> Suspected discontinuity encountered at r=1.52000066e+00 (|T^5| = 1.40620790e+00) ==> Suspected discontinuity encountered at r=1.53000066e+00 (|T^5| = 1.23092740e+00) ==> Suspected discontinuity encountered at r=1.54000066e+00 (|T^5| = 1.08417037e+00) ----------------------------------------------------------------------------------------------------- DIMER Br--Dy ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.12000113e+00 -1.16498458e+00 33 66 none Cutoff separation: 1.11184150e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 6.14245247e-04 ** NO ** 2nd-Deriv -3.86562476e-04 ** NO ** 3rd-Deriv 2.77886968e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.56000,11.11842] at 956 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BrDy.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrDy.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrDy.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrDy.dat") ==> Suspected discontinuity encountered at r=1.58000056e+00 (|T^5| = 5.04048655e+00) ==> Suspected discontinuity encountered at r=1.59000056e+00 (|T^5| = 4.45065975e+00) ==> Suspected discontinuity encountered at r=1.60000056e+00 (|T^5| = 3.93289568e+00) ==> Suspected discontinuity encountered at r=1.61000056e+00 (|T^5| = 3.45965617e+00) ==> Suspected discontinuity encountered at r=1.62000056e+00 (|T^5| = 3.07241269e+00) ==> Suspected discontinuity encountered at r=1.63000056e+00 (|T^5| = 2.70769865e+00) ==> Suspected discontinuity encountered at r=1.64000056e+00 (|T^5| = 2.40018884e+00) ==> Suspected discontinuity encountered at r=1.65000056e+00 (|T^5| = 2.12820733e+00) ==> Suspected discontinuity encountered at r=1.66000056e+00 (|T^5| = 1.87972439e+00) ==> Suspected discontinuity encountered at r=1.67000056e+00 (|T^5| = 1.67651656e+00) ==> Suspected discontinuity encountered at r=1.68000056e+00 (|T^5| = 1.47789651e+00) ==> Suspected discontinuity encountered at r=1.69000056e+00 (|T^5| = 1.32273079e+00) ==> Suspected discontinuity encountered at r=1.70000056e+00 (|T^5| = 1.16300527e+00) ==> Suspected discontinuity encountered at r=1.71000056e+00 (|T^5| = 1.07104980e+00) ----------------------------------------------------------------------------------------------------- DIMER Br--Er ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.09000332e+00 -1.20540163e+00 34 68 none Cutoff separation: 1.10115150e+01 -1.04189725e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.04189725e-12 yes 1st-Deriv 6.41725486e-04 ** NO ** 2nd-Deriv -4.07772901e-04 ** NO ** 3rd-Deriv 2.96050314e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.54500,11.01151] at 947 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BrEr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrEr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrEr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrEr.dat") ==> Suspected discontinuity encountered at r=1.56500166e+00 (|T^5| = 5.62621709e+00) ==> Suspected discontinuity encountered at r=1.57500166e+00 (|T^5| = 4.96005551e+00) ==> Suspected discontinuity encountered at r=1.58500166e+00 (|T^5| = 4.36464291e+00) ==> Suspected discontinuity encountered at r=1.59500166e+00 (|T^5| = 3.84897901e+00) ==> Suspected discontinuity encountered at r=1.60500166e+00 (|T^5| = 3.40031244e+00) ==> Suspected discontinuity encountered at r=1.61500166e+00 (|T^5| = 3.00547087e+00) ==> Suspected discontinuity encountered at r=1.62500166e+00 (|T^5| = 2.65683424e+00) ==> Suspected discontinuity encountered at r=1.63500166e+00 (|T^5| = 2.34867565e+00) ==> Suspected discontinuity encountered at r=1.64500166e+00 (|T^5| = 2.08028155e+00) ==> Suspected discontinuity encountered at r=1.65500166e+00 (|T^5| = 1.84560469e+00) ==> Suspected discontinuity encountered at r=1.66500166e+00 (|T^5| = 1.63119171e+00) ==> Suspected discontinuity encountered at r=1.67500166e+00 (|T^5| = 1.45735391e+00) ==> Suspected discontinuity encountered at r=1.68500166e+00 (|T^5| = 1.28243134e+00) ==> Suspected discontinuity encountered at r=1.69500166e+00 (|T^5| = 1.13962714e+00) ==> Suspected discontinuity encountered at r=1.70500166e+00 (|T^5| = 1.03968301e+00) ----------------------------------------------------------------------------------------------------- DIMER Br--Es ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.85000410e+00 -1.10520142e+00 34 68 none Cutoff separation: 1.01562650e+01 -5.77913347e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -5.77913347e-12 yes 1st-Deriv 6.37924870e-04 ** NO ** 2nd-Deriv -4.39492693e-04 ** NO ** 3rd-Deriv 3.45948833e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.42500,10.15626] at 874 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BrEs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrEs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrEs.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrEs.dat") ==> Suspected discontinuity encountered at r=1.44500205e+00 (|T^5| = 9.56934532e+00) ==> Suspected discontinuity encountered at r=1.45500205e+00 (|T^5| = 8.38480905e+00) ==> Suspected discontinuity encountered at r=1.46500205e+00 (|T^5| = 7.27751193e+00) ==> Suspected discontinuity encountered at r=1.47500205e+00 (|T^5| = 6.37721357e+00) ==> Suspected discontinuity encountered at r=1.48500205e+00 (|T^5| = 5.55794762e+00) ==> Suspected discontinuity encountered at r=1.49500205e+00 (|T^5| = 4.87687668e+00) ==> Suspected discontinuity encountered at r=1.50500205e+00 (|T^5| = 4.25053395e+00) ==> Suspected discontinuity encountered at r=1.51500205e+00 (|T^5| = 3.74847954e+00) ==> Suspected discontinuity encountered at r=1.52500205e+00 (|T^5| = 3.26077822e+00) ==> Suspected discontinuity encountered at r=1.53500205e+00 (|T^5| = 2.88632197e+00) ==> Suspected discontinuity encountered at r=1.54500205e+00 (|T^5| = 2.51782969e+00) ==> Suspected discontinuity encountered at r=1.55500205e+00 (|T^5| = 2.22780937e+00) ==> Suspected discontinuity encountered at r=1.56500205e+00 (|T^5| = 1.94582545e+00) ==> Suspected discontinuity encountered at r=1.57500205e+00 (|T^5| = 1.72834316e+00) ==> Suspected discontinuity encountered at r=1.58500205e+00 (|T^5| = 1.51255744e+00) ==> Suspected discontinuity encountered at r=1.59500205e+00 (|T^5| = 1.33790548e+00) ==> Suspected discontinuity encountered at r=1.60500205e+00 (|T^5| = 1.18332080e+00) ==> Suspected discontinuity encountered at r=1.61500205e+00 (|T^5| = 1.04291055e+00) ==> Suspected discontinuity encountered at r=1.01250021e+01 (|T^5| = 6.88726909e+00) ----------------------------------------------------------------------------------------------------- DIMER Br--Eu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.18000233e+00 -9.19541077e-01 33 66 none Cutoff separation: 1.13322150e+01 -1.10760381e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.10760381e-12 yes 1st-Deriv 4.75691602e-04 ** NO ** 2nd-Deriv -2.93715472e-04 ** NO ** 3rd-Deriv 2.07207876e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.59000,11.33221] at 975 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BrEu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrEu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrEu.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrEu.dat") ==> Suspected discontinuity encountered at r=1.61000117e+00 (|T^5| = 3.44343766e+00) ==> Suspected discontinuity encountered at r=1.62000117e+00 (|T^5| = 3.03954547e+00) ==> Suspected discontinuity encountered at r=1.63000117e+00 (|T^5| = 2.68700802e+00) ==> Suspected discontinuity encountered at r=1.64000117e+00 (|T^5| = 2.38856041e+00) ==> Suspected discontinuity encountered at r=1.65000117e+00 (|T^5| = 2.10021352e+00) ==> Suspected discontinuity encountered at r=1.66000117e+00 (|T^5| = 1.87525574e+00) ==> Suspected discontinuity encountered at r=1.67000117e+00 (|T^5| = 1.65299834e+00) ==> Suspected discontinuity encountered at r=1.68000117e+00 (|T^5| = 1.47932823e+00) ==> Suspected discontinuity encountered at r=1.69000117e+00 (|T^5| = 1.29894048e+00) ==> Suspected discontinuity encountered at r=1.70000117e+00 (|T^5| = 1.16497351e+00) ==> Suspected discontinuity encountered at r=1.71000117e+00 (|T^5| = 1.05027230e+00) ==> Suspected discontinuity encountered at r=1.13000012e+01 (|T^5| = 7.97912621e+00) ----------------------------------------------------------------------------------------------------- DIMER Br--F ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.76999918e+00 -1.77721627e+00 30 60 none Cutoff separation: 6.30756500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.65173285e-03 ** NO ** 2nd-Deriv -1.83234088e-03 ** NO ** 3rd-Deriv 2.32186000e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [0.88500,6.30757] at 543 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BrF.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrF.dat") ==> Suspected discontinuity encountered at r=9.04999588e-01 (|T^5| = 1.37414840e+00) ==> Suspected discontinuity encountered at r=9.14999588e-01 (|T^5| = 1.12843286e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrF.dat") ==> Suspected discontinuity encountered at r=9.04999588e-01 (|T^5| = 2.72186026e+01) ==> Suspected discontinuity encountered at r=9.14999588e-01 (|T^5| = 2.21088885e+01) ==> Suspected discontinuity encountered at r=9.24999588e-01 (|T^5| = 1.79987821e+01) ==> Suspected discontinuity encountered at r=9.34999588e-01 (|T^5| = 1.46850554e+01) ==> Suspected discontinuity encountered at r=9.44999588e-01 (|T^5| = 1.20072226e+01) ==> Suspected discontinuity encountered at r=9.54999588e-01 (|T^5| = 9.83840672e+00) ==> Suspected discontinuity encountered at r=9.64999588e-01 (|T^5| = 8.07799082e+00) ==> Suspected discontinuity encountered at r=9.74999588e-01 (|T^5| = 6.64596822e+00) ==> Suspected discontinuity encountered at r=9.84999588e-01 (|T^5| = 5.47867042e+00) ==> Suspected discontinuity encountered at r=9.94999588e-01 (|T^5| = 4.52512397e+00) ==> Suspected discontinuity encountered at r=1.00499959e+00 (|T^5| = 3.74468702e+00) ==> Suspected discontinuity encountered at r=1.01499959e+00 (|T^5| = 3.10459063e+00) ==> Suspected discontinuity encountered at r=1.02499959e+00 (|T^5| = 2.57863762e+00) ==> Suspected discontinuity encountered at r=1.03499959e+00 (|T^5| = 2.14561093e+00) ==> Suspected discontinuity encountered at r=1.04499959e+00 (|T^5| = 1.78844114e+00) ==> Suspected discontinuity encountered at r=1.05499959e+00 (|T^5| = 1.49329560e+00) ==> Suspected discontinuity encountered at r=1.06499959e+00 (|T^5| = 1.24896618e+00) ==> Suspected discontinuity encountered at r=1.07499959e+00 (|T^5| = 1.04634453e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrF.dat") ==> Suspected discontinuity encountered at r=9.04999588e-01 (|T^5| = 5.69061164e+02) ==> Suspected discontinuity encountered at r=9.14999588e-01 (|T^5| = 4.57211792e+02) ==> Suspected discontinuity encountered at r=9.24999588e-01 (|T^5| = 3.68209102e+02) ==> Suspected discontinuity encountered at r=9.34999588e-01 (|T^5| = 2.97233393e+02) ==> Suspected discontinuity encountered at r=9.44999588e-01 (|T^5| = 2.40459664e+02) ==> Suspected discontinuity encountered at r=9.54999588e-01 (|T^5| = 1.94985669e+02) ==> Suspected discontinuity encountered at r=9.64999588e-01 (|T^5| = 1.58442158e+02) ==> Suspected discontinuity encountered at r=9.74999588e-01 (|T^5| = 1.29028499e+02) ==> Suspected discontinuity encountered at r=9.84999588e-01 (|T^5| = 1.05286801e+02) ==> Suspected discontinuity encountered at r=9.94999588e-01 (|T^5| = 8.61008961e+01) ==> Suspected discontinuity encountered at r=1.00499959e+00 (|T^5| = 7.05416454e+01) ==> Suspected discontinuity encountered at r=1.01499959e+00 (|T^5| = 5.79131708e+01) ==> Suspected discontinuity encountered at r=1.02499959e+00 (|T^5| = 4.76342230e+01) ==> Suspected discontinuity encountered at r=1.03499959e+00 (|T^5| = 3.92569970e+01) ==> Suspected discontinuity encountered at r=1.04499959e+00 (|T^5| = 3.24114277e+01) ==> Suspected discontinuity encountered at r=1.05499959e+00 (|T^5| = 2.68026012e+01) ==> Suspected discontinuity encountered at r=1.06499959e+00 (|T^5| = 2.22180272e+01) ==> Suspected discontinuity encountered at r=1.07499959e+00 (|T^5| = 1.84304967e+01) ==> Suspected discontinuity encountered at r=1.08499959e+00 (|T^5| = 1.53336926e+01) ==> Suspected discontinuity encountered at r=1.09499959e+00 (|T^5| = 1.27658318e+01) ==> Suspected discontinuity encountered at r=1.10499959e+00 (|T^5| = 1.06509734e+01) ==> Suspected discontinuity encountered at r=1.11499959e+00 (|T^5| = 8.89958391e+00) ==> Suspected discontinuity encountered at r=1.12499959e+00 (|T^5| = 7.44859469e+00) ==> Suspected discontinuity encountered at r=1.13499959e+00 (|T^5| = 6.24407470e+00) ==> Suspected discontinuity encountered at r=1.14499959e+00 (|T^5| = 5.24075950e+00) ==> Suspected discontinuity encountered at r=1.15499959e+00 (|T^5| = 4.40766202e+00) ==> Suspected discontinuity encountered at r=1.16499959e+00 (|T^5| = 3.71062657e+00) ==> Suspected discontinuity encountered at r=1.17499959e+00 (|T^5| = 3.12963515e+00) ==> Suspected discontinuity encountered at r=1.18499959e+00 (|T^5| = 2.64260648e+00) ==> Suspected discontinuity encountered at r=1.19499959e+00 (|T^5| = 2.23407490e+00) ==> Suspected discontinuity encountered at r=1.20499959e+00 (|T^5| = 1.89354449e+00) ==> Suspected discontinuity encountered at r=1.21499959e+00 (|T^5| = 1.60421372e+00) ==> Suspected discontinuity encountered at r=1.22499959e+00 (|T^5| = 1.36262095e+00) ==> Suspected discontinuity encountered at r=1.23499959e+00 (|T^5| = 1.15912061e+00) ==> Suspected discontinuity encountered at r=6.27499959e+00 (|T^5| = 2.59227623e+01) ----------------------------------------------------------------------------------------------------- DIMER Br--Fe ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.52000026e+00 -1.52626938e+00 32 64 none Cutoff separation: 8.98025999e+00 -5.93324890e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -5.93324890e-12 yes 1st-Deriv 9.96335687e-04 ** NO ** 2nd-Deriv -7.76305968e-04 ** NO ** 3rd-Deriv 6.91095805e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.26000,8.98026] at 773 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BrFe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrFe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrFe.dat") ==> Suspected discontinuity encountered at r=1.28000013e+00 (|T^5| = 2.29322677e+00) ==> Suspected discontinuity encountered at r=1.29000013e+00 (|T^5| = 1.97894118e+00) ==> Suspected discontinuity encountered at r=1.30000013e+00 (|T^5| = 1.70965556e+00) ==> Suspected discontinuity encountered at r=1.31000013e+00 (|T^5| = 1.47864451e+00) ==> Suspected discontinuity encountered at r=1.32000013e+00 (|T^5| = 1.28028811e+00) ==> Suspected discontinuity encountered at r=1.33000013e+00 (|T^5| = 1.10971829e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrFe.dat") ==> Suspected discontinuity encountered at r=1.28000013e+00 (|T^5| = 3.39295166e+01) ==> Suspected discontinuity encountered at r=1.29000013e+00 (|T^5| = 2.90597430e+01) ==> Suspected discontinuity encountered at r=1.30000013e+00 (|T^5| = 2.49224322e+01) ==> Suspected discontinuity encountered at r=1.31000013e+00 (|T^5| = 2.13609917e+01) ==> Suspected discontinuity encountered at r=1.32000013e+00 (|T^5| = 1.83958080e+01) ==> Suspected discontinuity encountered at r=1.33000013e+00 (|T^5| = 1.57921986e+01) ==> Suspected discontinuity encountered at r=1.34000013e+00 (|T^5| = 1.36201027e+01) ==> Suspected discontinuity encountered at r=1.35000013e+00 (|T^5| = 1.17410595e+01) ==> Suspected discontinuity encountered at r=1.36000013e+00 (|T^5| = 1.01214407e+01) ==> Suspected discontinuity encountered at r=1.37000013e+00 (|T^5| = 8.76344021e+00) ==> Suspected discontinuity encountered at r=1.38000013e+00 (|T^5| = 7.57362228e+00) ==> Suspected discontinuity encountered at r=1.39000013e+00 (|T^5| = 6.54708463e+00) ==> Suspected discontinuity encountered at r=1.40000013e+00 (|T^5| = 5.69412457e+00) ==> Suspected discontinuity encountered at r=1.41000013e+00 (|T^5| = 4.92537030e+00) ==> Suspected discontinuity encountered at r=1.42000013e+00 (|T^5| = 4.28457270e+00) ==> Suspected discontinuity encountered at r=1.43000013e+00 (|T^5| = 3.72574656e+00) ==> Suspected discontinuity encountered at r=1.44000013e+00 (|T^5| = 3.23743289e+00) ==> Suspected discontinuity encountered at r=1.45000013e+00 (|T^5| = 2.82394941e+00) ==> Suspected discontinuity encountered at r=1.46000013e+00 (|T^5| = 2.46134710e+00) ==> Suspected discontinuity encountered at r=1.47000013e+00 (|T^5| = 2.14619757e+00) ==> Suspected discontinuity encountered at r=1.48000013e+00 (|T^5| = 1.87860954e+00) ==> Suspected discontinuity encountered at r=1.49000013e+00 (|T^5| = 1.63715511e+00) ==> Suspected discontinuity encountered at r=1.50000013e+00 (|T^5| = 1.43796722e+00) ==> Suspected discontinuity encountered at r=1.51000013e+00 (|T^5| = 1.25569751e+00) ==> Suspected discontinuity encountered at r=1.52000013e+00 (|T^5| = 1.10218461e+00) ==> Suspected discontinuity encountered at r=8.95000013e+00 (|T^5| = 2.52367424e+00) ----------------------------------------------------------------------------------------------------- DIMER Br--Fl ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.63000154e+00 -1.23308533e+00 32 64 none Cutoff separation: 9.37226500e+00 -2.09122108e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -2.09122108e-12 yes 1st-Deriv 7.71277361e-04 ** NO ** 2nd-Deriv -5.75813938e-04 ** NO ** 3rd-Deriv 4.91170026e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.31500,9.37226] at 806 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BrFl.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrFl.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrFl.dat") ==> Suspected discontinuity encountered at r=1.33500077e+00 (|T^5| = 1.39468451e+00) ==> Suspected discontinuity encountered at r=1.34500077e+00 (|T^5| = 1.21080150e+00) ==> Suspected discontinuity encountered at r=1.35500077e+00 (|T^5| = 1.05229962e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrFl.dat") ==> Suspected discontinuity encountered at r=1.33500077e+00 (|T^5| = 1.98071975e+01) ==> Suspected discontinuity encountered at r=1.34500077e+00 (|T^5| = 1.70344086e+01) ==> Suspected discontinuity encountered at r=1.35500077e+00 (|T^5| = 1.47305547e+01) ==> Suspected discontinuity encountered at r=1.36500077e+00 (|T^5| = 1.26941166e+01) ==> Suspected discontinuity encountered at r=1.37500077e+00 (|T^5| = 1.09908194e+01) ==> Suspected discontinuity encountered at r=1.38500077e+00 (|T^5| = 9.50068496e+00) ==> Suspected discontinuity encountered at r=1.39500077e+00 (|T^5| = 8.24847945e+00) ==> Suspected discontinuity encountered at r=1.40500077e+00 (|T^5| = 7.12751501e+00) ==> Suspected discontinuity encountered at r=1.41500077e+00 (|T^5| = 6.20875457e+00) ==> Suspected discontinuity encountered at r=1.42500077e+00 (|T^5| = 5.38915556e+00) ==> Suspected discontinuity encountered at r=1.43500077e+00 (|T^5| = 4.68628030e+00) ==> Suspected discontinuity encountered at r=1.44500077e+00 (|T^5| = 4.07624513e+00) ==> Suspected discontinuity encountered at r=1.45500077e+00 (|T^5| = 3.56182560e+00) ==> Suspected discontinuity encountered at r=1.46500077e+00 (|T^5| = 3.09702611e+00) ==> Suspected discontinuity encountered at r=1.47500077e+00 (|T^5| = 2.71267441e+00) ==> Suspected discontinuity encountered at r=1.48500077e+00 (|T^5| = 2.36482246e+00) ==> Suspected discontinuity encountered at r=1.49500077e+00 (|T^5| = 2.06985760e+00) ==> Suspected discontinuity encountered at r=1.50500077e+00 (|T^5| = 1.81409748e+00) ==> Suspected discontinuity encountered at r=1.51500077e+00 (|T^5| = 1.58710718e+00) ==> Suspected discontinuity encountered at r=1.52500077e+00 (|T^5| = 1.39277189e+00) ==> Suspected discontinuity encountered at r=1.53500077e+00 (|T^5| = 1.22391911e+00) ==> Suspected discontinuity encountered at r=1.54500077e+00 (|T^5| = 1.07259456e+00) ----------------------------------------------------------------------------------------------------- DIMER Br--Fm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.87000076e+00 -1.14354439e+00 34 68 none Cutoff separation: 1.02275150e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 6.55461671e-04 ** NO ** 2nd-Deriv -4.48504507e-04 ** NO ** 3rd-Deriv 3.50326775e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.43500,10.22752] at 880 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BrFm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrFm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrFm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrFm.dat") ==> Suspected discontinuity encountered at r=1.45500038e+00 (|T^5| = 9.39931466e+00) ==> Suspected discontinuity encountered at r=1.46500038e+00 (|T^5| = 8.22278125e+00) ==> Suspected discontinuity encountered at r=1.47500038e+00 (|T^5| = 7.16161158e+00) ==> Suspected discontinuity encountered at r=1.48500038e+00 (|T^5| = 6.25187864e+00) ==> Suspected discontinuity encountered at r=1.49500038e+00 (|T^5| = 5.49469729e+00) ==> Suspected discontinuity encountered at r=1.50500038e+00 (|T^5| = 4.78515954e+00) ==> Suspected discontinuity encountered at r=1.51500038e+00 (|T^5| = 4.20343737e+00) ==> Suspected discontinuity encountered at r=1.52500038e+00 (|T^5| = 3.68903866e+00) ==> Suspected discontinuity encountered at r=1.53500038e+00 (|T^5| = 3.23352225e+00) ==> Suspected discontinuity encountered at r=1.54500038e+00 (|T^5| = 2.84209346e+00) ==> Suspected discontinuity encountered at r=1.55500038e+00 (|T^5| = 2.49873733e+00) ==> Suspected discontinuity encountered at r=1.56500038e+00 (|T^5| = 2.19833295e+00) ==> Suspected discontinuity encountered at r=1.57500038e+00 (|T^5| = 1.93916526e+00) ==> Suspected discontinuity encountered at r=1.58500038e+00 (|T^5| = 1.70508977e+00) ==> Suspected discontinuity encountered at r=1.59500038e+00 (|T^5| = 1.50249836e+00) ==> Suspected discontinuity encountered at r=1.60500038e+00 (|T^5| = 1.33565323e+00) ==> Suspected discontinuity encountered at r=1.61500038e+00 (|T^5| = 1.16880001e+00) ==> Suspected discontinuity encountered at r=1.62500038e+00 (|T^5| = 1.04042989e+00) ==> Suspected discontinuity encountered at r=1.01950004e+01 (|T^5| = 1.25711762e+01) ----------------------------------------------------------------------------------------------------- DIMER Br--Fr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.79999986e+00 -8.58778385e-01 35 70 none Cutoff separation: 1.35416650e+01 -1.55698533e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.55698533e-12 yes 1st-Deriv 3.71767551e-04 ** NO ** 2nd-Deriv -1.92094780e-04 ** NO ** 3rd-Deriv 1.13406443e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.90000,13.54166] at 1165 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BrFr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrFr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrFr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrFr.dat") ==> Suspected discontinuity encountered at r=1.35099999e+01 (|T^5| = 3.87344249e+00) ----------------------------------------------------------------------------------------------------- DIMER Br--Ga ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.42000011e+00 -1.44673821e+00 33 66 none Cutoff separation: 8.62390000e+00 -1.45955166e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.45955166e-12 yes 1st-Deriv 9.83444022e-04 ** NO ** 2nd-Deriv -7.97925018e-04 ** NO ** 3rd-Deriv 7.39694840e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.21000,8.62390] at 742 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BrGa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrGa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrGa.dat") ==> Suspected discontinuity encountered at r=1.23000006e+00 (|T^5| = 2.84343908e+00) ==> Suspected discontinuity encountered at r=1.24000006e+00 (|T^5| = 2.43916626e+00) ==> Suspected discontinuity encountered at r=1.25000006e+00 (|T^5| = 2.09496375e+00) ==> Suspected discontinuity encountered at r=1.26000006e+00 (|T^5| = 1.80147405e+00) ==> Suspected discontinuity encountered at r=1.27000006e+00 (|T^5| = 1.55096905e+00) ==> Suspected discontinuity encountered at r=1.28000006e+00 (|T^5| = 1.33683958e+00) ==> Suspected discontinuity encountered at r=1.29000006e+00 (|T^5| = 1.15361725e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrGa.dat") ==> Suspected discontinuity encountered at r=1.23000006e+00 (|T^5| = 4.38079203e+01) ==> Suspected discontinuity encountered at r=1.24000006e+00 (|T^5| = 3.72326221e+01) ==> Suspected discontinuity encountered at r=1.25000006e+00 (|T^5| = 3.17571409e+01) ==> Suspected discontinuity encountered at r=1.26000006e+00 (|T^5| = 2.70799656e+01) ==> Suspected discontinuity encountered at r=1.27000006e+00 (|T^5| = 2.31293642e+01) ==> Suspected discontinuity encountered at r=1.28000006e+00 (|T^5| = 1.97873893e+01) ==> Suspected discontinuity encountered at r=1.29000006e+00 (|T^5| = 1.69356866e+01) ==> Suspected discontinuity encountered at r=1.30000006e+00 (|T^5| = 1.45302474e+01) ==> Suspected discontinuity encountered at r=1.31000006e+00 (|T^5| = 1.24585504e+01) ==> Suspected discontinuity encountered at r=1.32000006e+00 (|T^5| = 1.07162485e+01) ==> Suspected discontinuity encountered at r=1.33000006e+00 (|T^5| = 9.21347836e+00) ==> Suspected discontinuity encountered at r=1.34000006e+00 (|T^5| = 7.93666753e+00) ==> Suspected discontinuity encountered at r=1.35000006e+00 (|T^5| = 6.84174476e+00) ==> Suspected discontinuity encountered at r=1.36000006e+00 (|T^5| = 5.90775461e+00) ==> Suspected discontinuity encountered at r=1.37000006e+00 (|T^5| = 5.10259659e+00) ==> Suspected discontinuity encountered at r=1.38000006e+00 (|T^5| = 4.41444277e+00) ==> Suspected discontinuity encountered at r=1.39000006e+00 (|T^5| = 3.82177392e+00) ==> Suspected discontinuity encountered at r=1.40000006e+00 (|T^5| = 3.31639230e+00) ==> Suspected discontinuity encountered at r=1.41000006e+00 (|T^5| = 2.86949457e+00) ==> Suspected discontinuity encountered at r=1.42000006e+00 (|T^5| = 2.49938554e+00) ==> Suspected discontinuity encountered at r=1.43000006e+00 (|T^5| = 2.17172808e+00) ==> Suspected discontinuity encountered at r=1.44000006e+00 (|T^5| = 1.88698247e+00) ==> Suspected discontinuity encountered at r=1.45000006e+00 (|T^5| = 1.64555464e+00) ==> Suspected discontinuity encountered at r=1.46000006e+00 (|T^5| = 1.43492076e+00) ==> Suspected discontinuity encountered at r=1.47000006e+00 (|T^5| = 1.25165185e+00) ==> Suspected discontinuity encountered at r=1.48000006e+00 (|T^5| = 1.09307355e+00) ----------------------------------------------------------------------------------------------------- DIMER Br--Gd ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.16000006e+00 -2.03208782e+00 33 66 none Cutoff separation: 1.12609650e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.05786205e-03 ** NO ** 2nd-Deriv -6.57316147e-04 ** NO ** 3rd-Deriv 4.66539152e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.58000,11.26097] at 969 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BrGd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrGd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrGd.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrGd.dat") ==> Suspected discontinuity encountered at r=1.60000003e+00 (|T^5| = 7.97591160e+00) ==> Suspected discontinuity encountered at r=1.61000003e+00 (|T^5| = 7.05315898e+00) ==> Suspected discontinuity encountered at r=1.62000003e+00 (|T^5| = 6.22498812e+00) ==> Suspected discontinuity encountered at r=1.63000003e+00 (|T^5| = 5.51377925e+00) ==> Suspected discontinuity encountered at r=1.64000003e+00 (|T^5| = 4.87517434e+00) ==> Suspected discontinuity encountered at r=1.65000003e+00 (|T^5| = 4.31690563e+00) ==> Suspected discontinuity encountered at r=1.66000003e+00 (|T^5| = 3.83994457e+00) ==> Suspected discontinuity encountered at r=1.67000003e+00 (|T^5| = 3.39434499e+00) ==> Suspected discontinuity encountered at r=1.68000003e+00 (|T^5| = 3.00583401e+00) ==> Suspected discontinuity encountered at r=1.69000003e+00 (|T^5| = 2.68682419e+00) ==> Suspected discontinuity encountered at r=1.70000003e+00 (|T^5| = 2.37354713e+00) ==> Suspected discontinuity encountered at r=1.71000003e+00 (|T^5| = 2.16075499e+00) ==> Suspected discontinuity encountered at r=1.72000003e+00 (|T^5| = 1.82318959e+00) ==> Suspected discontinuity encountered at r=1.73000003e+00 (|T^5| = 1.71877217e+00) ==> Suspected discontinuity encountered at r=1.74000003e+00 (|T^5| = 1.47751158e+00) ==> Suspected discontinuity encountered at r=1.75000003e+00 (|T^5| = 1.35005912e+00) ==> Suspected discontinuity encountered at r=1.76000003e+00 (|T^5| = 1.18649137e+00) ==> Suspected discontinuity encountered at r=1.77000003e+00 (|T^5| = 1.06500769e+00) ==> Suspected discontinuity encountered at r=1.12300000e+01 (|T^5| = 7.77004887e+00) ----------------------------------------------------------------------------------------------------- DIMER Br--Ge ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.40000346e+00 -2.30514202e+00 33 66 none Cutoff separation: 8.55262999e+00 -1.02963115e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.02963115e-11 yes 1st-Deriv 1.58002682e-03 ** NO ** 2nd-Deriv -1.29264991e-03 ** NO ** 3rd-Deriv 1.20830197e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.20000,8.55263] at 736 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BrGe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrGe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrGe.dat") ==> Suspected discontinuity encountered at r=1.22000173e+00 (|T^5| = 4.78652116e+00) ==> Suspected discontinuity encountered at r=1.23000173e+00 (|T^5| = 4.10090039e+00) ==> Suspected discontinuity encountered at r=1.24000173e+00 (|T^5| = 3.51782122e+00) ==> Suspected discontinuity encountered at r=1.25000173e+00 (|T^5| = 3.02141477e+00) ==> Suspected discontinuity encountered at r=1.26000173e+00 (|T^5| = 2.59813214e+00) ==> Suspected discontinuity encountered at r=1.27000173e+00 (|T^5| = 2.23682506e+00) ==> Suspected discontinuity encountered at r=1.28000173e+00 (|T^5| = 1.92802630e+00) ==> Suspected discontinuity encountered at r=1.29000173e+00 (|T^5| = 1.66373745e+00) ==> Suspected discontinuity encountered at r=1.30000173e+00 (|T^5| = 1.43734496e+00) ==> Suspected discontinuity encountered at r=1.31000173e+00 (|T^5| = 1.24310403e+00) ==> Suspected discontinuity encountered at r=1.32000173e+00 (|T^5| = 1.07633241e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrGe.dat") ==> Suspected discontinuity encountered at r=1.22000173e+00 (|T^5| = 7.42970870e+01) ==> Suspected discontinuity encountered at r=1.23000173e+00 (|T^5| = 6.31639555e+01) ==> Suspected discontinuity encountered at r=1.24000173e+00 (|T^5| = 5.37104851e+01) ==> Suspected discontinuity encountered at r=1.25000173e+00 (|T^5| = 4.57998963e+01) ==> Suspected discontinuity encountered at r=1.26000173e+00 (|T^5| = 3.90445731e+01) ==> Suspected discontinuity encountered at r=1.27000173e+00 (|T^5| = 3.33748399e+01) ==> Suspected discontinuity encountered at r=1.28000173e+00 (|T^5| = 2.85239309e+01) ==> Suspected discontinuity encountered at r=1.29000173e+00 (|T^5| = 2.44372069e+01) ==> Suspected discontinuity encountered at r=1.30000173e+00 (|T^5| = 2.09427660e+01) ==> Suspected discontinuity encountered at r=1.31000173e+00 (|T^5| = 1.79839962e+01) ==> Suspected discontinuity encountered at r=1.32000173e+00 (|T^5| = 1.54393651e+01) ==> Suspected discontinuity encountered at r=1.33000173e+00 (|T^5| = 1.32991951e+01) ==> Suspected discontinuity encountered at r=1.34000173e+00 (|T^5| = 1.14411096e+01) ==> Suspected discontinuity encountered at r=1.35000173e+00 (|T^5| = 9.86922002e+00) ==> Suspected discontinuity encountered at r=1.36000173e+00 (|T^5| = 8.51891705e+00) ==> Suspected discontinuity encountered at r=1.37000173e+00 (|T^5| = 7.36125165e+00) ==> Suspected discontinuity encountered at r=1.38000173e+00 (|T^5| = 6.36416498e+00) ==> Suspected discontinuity encountered at r=1.39000173e+00 (|T^5| = 5.51536594e+00) ==> Suspected discontinuity encountered at r=1.40000173e+00 (|T^5| = 4.77489576e+00) ==> Suspected discontinuity encountered at r=1.41000173e+00 (|T^5| = 4.14836799e+00) ==> Suspected discontinuity encountered at r=1.42000173e+00 (|T^5| = 3.60046888e+00) ==> Suspected discontinuity encountered at r=1.43000173e+00 (|T^5| = 3.12912138e+00) ==> Suspected discontinuity encountered at r=1.44000173e+00 (|T^5| = 2.72423866e+00) ==> Suspected discontinuity encountered at r=1.45000173e+00 (|T^5| = 2.37326594e+00) ==> Suspected discontinuity encountered at r=1.46000173e+00 (|T^5| = 2.07019471e+00) ==> Suspected discontinuity encountered at r=1.47000173e+00 (|T^5| = 1.80170693e+00) ==> Suspected discontinuity encountered at r=1.48000173e+00 (|T^5| = 1.58103507e+00) ==> Suspected discontinuity encountered at r=1.49000173e+00 (|T^5| = 1.37585140e+00) ==> Suspected discontinuity encountered at r=1.50000173e+00 (|T^5| = 1.20716747e+00) ==> Suspected discontinuity encountered at r=1.51000173e+00 (|T^5| = 1.05750969e+00) ==> Suspected discontinuity encountered at r=8.52000173e+00 (|T^5| = 2.70447581e+01) ----------------------------------------------------------------------------------------------------- DIMER Br--H ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.51000161e+00 -2.96766609e+00 29 58 none Cutoff separation: 5.38103000e+00 0.00000000e+00 26 28 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.23306877e-03 ** NO ** 2nd-Deriv -4.20404711e-03 ** NO ** 3rd-Deriv 6.24540473e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [0.75500,5.38103] at 463 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BrH.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrH.dat") ==> Suspected discontinuity encountered at r=7.75000806e-01 (|T^5| = 5.48449969e+00) ==> Suspected discontinuity encountered at r=7.85000806e-01 (|T^5| = 4.35887448e+00) ==> Suspected discontinuity encountered at r=7.95000806e-01 (|T^5| = 3.47428944e+00) ==> Suspected discontinuity encountered at r=8.05000806e-01 (|T^5| = 2.77702887e+00) ==> Suspected discontinuity encountered at r=8.15000806e-01 (|T^5| = 2.22580533e+00) ==> Suspected discontinuity encountered at r=8.25000806e-01 (|T^5| = 1.78878061e+00) ==> Suspected discontinuity encountered at r=8.35000806e-01 (|T^5| = 1.44132480e+00) ==> Suspected discontinuity encountered at r=8.45000806e-01 (|T^5| = 1.16432515e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrH.dat") ==> Suspected discontinuity encountered at r=7.75000806e-01 (|T^5| = 1.26784618e+02) ==> Suspected discontinuity encountered at r=7.85000806e-01 (|T^5| = 9.94886332e+01) ==> Suspected discontinuity encountered at r=7.95000806e-01 (|T^5| = 7.83081261e+01) ==> Suspected discontinuity encountered at r=8.05000806e-01 (|T^5| = 6.18203523e+01) ==> Suspected discontinuity encountered at r=8.15000806e-01 (|T^5| = 4.89459777e+01) ==> Suspected discontinuity encountered at r=8.25000806e-01 (|T^5| = 3.88625840e+01) ==> Suspected discontinuity encountered at r=8.35000806e-01 (|T^5| = 3.09418219e+01) ==> Suspected discontinuity encountered at r=8.45000806e-01 (|T^5| = 2.47019645e+01) ==> Suspected discontinuity encountered at r=8.55000806e-01 (|T^5| = 1.97724199e+01) ==> Suspected discontinuity encountered at r=8.65000806e-01 (|T^5| = 1.58673807e+01) ==> Suspected discontinuity encountered at r=8.75000806e-01 (|T^5| = 1.27655828e+01) ==> Suspected discontinuity encountered at r=8.85000806e-01 (|T^5| = 1.02953998e+01) ==> Suspected discontinuity encountered at r=8.95000806e-01 (|T^5| = 8.32310794e+00) ==> Suspected discontinuity encountered at r=9.05000806e-01 (|T^5| = 6.74447328e+00) ==> Suspected discontinuity encountered at r=9.15000806e-01 (|T^5| = 5.47778601e+00) ==> Suspected discontinuity encountered at r=9.25000806e-01 (|T^5| = 4.45899245e+00) ==> Suspected discontinuity encountered at r=9.35000806e-01 (|T^5| = 3.63764635e+00) ==> Suspected discontinuity encountered at r=9.45000806e-01 (|T^5| = 2.97397543e+00) ==> Suspected discontinuity encountered at r=9.55000806e-01 (|T^5| = 2.43649741e+00) ==> Suspected discontinuity encountered at r=9.65000806e-01 (|T^5| = 2.00026797e+00) ==> Suspected discontinuity encountered at r=9.75000806e-01 (|T^5| = 1.64544923e+00) ==> Suspected discontinuity encountered at r=9.85000806e-01 (|T^5| = 1.35624276e+00) ==> Suspected discontinuity encountered at r=9.95000806e-01 (|T^5| = 1.12002976e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrH.dat") ==> Suspected discontinuity encountered at r=7.75000806e-01 (|T^5| = 3.09372113e+03) ==> Suspected discontinuity encountered at r=7.85000806e-01 (|T^5| = 2.39687908e+03) ==> Suspected discontinuity encountered at r=7.95000806e-01 (|T^5| = 1.86304429e+03) ==> Suspected discontinuity encountered at r=8.05000806e-01 (|T^5| = 1.45255392e+03) ==> Suspected discontinuity encountered at r=8.15000806e-01 (|T^5| = 1.13606712e+03) ==> Suspected discontinuity encountered at r=8.25000806e-01 (|T^5| = 8.91141115e+02) ==> Suspected discontinuity encountered at r=8.35000806e-01 (|T^5| = 7.01062763e+02) ==> Suspected discontinuity encountered at r=8.45000806e-01 (|T^5| = 5.53115206e+02) ==> Suspected discontinuity encountered at r=8.55000806e-01 (|T^5| = 4.37583685e+02) ==> Suspected discontinuity encountered at r=8.65000806e-01 (|T^5| = 3.47121343e+02) ==> Suspected discontinuity encountered at r=8.75000806e-01 (|T^5| = 2.76111331e+02) ==> Suspected discontinuity encountered at r=8.85000806e-01 (|T^5| = 2.20173928e+02) ==> Suspected discontinuity encountered at r=8.95000806e-01 (|T^5| = 1.76021519e+02) ==> Suspected discontinuity encountered at r=9.05000806e-01 (|T^5| = 1.41077357e+02) ==> Suspected discontinuity encountered at r=9.15000806e-01 (|T^5| = 1.13335593e+02) ==> Suspected discontinuity encountered at r=9.25000806e-01 (|T^5| = 9.12652130e+01) ==> Suspected discontinuity encountered at r=9.35000806e-01 (|T^5| = 7.36707281e+01) ==> Suspected discontinuity encountered at r=9.45000806e-01 (|T^5| = 5.95947244e+01) ==> Suspected discontinuity encountered at r=9.55000806e-01 (|T^5| = 4.83154165e+01) ==> Suspected discontinuity encountered at r=9.65000806e-01 (|T^5| = 3.92638399e+01) ==> Suspected discontinuity encountered at r=9.75000806e-01 (|T^5| = 3.19658027e+01) ==> Suspected discontinuity encountered at r=9.85000806e-01 (|T^5| = 2.60863822e+01) ==> Suspected discontinuity encountered at r=9.95000806e-01 (|T^5| = 2.13257005e+01) ==> Suspected discontinuity encountered at r=1.00500081e+00 (|T^5| = 1.74742810e+01) ==> Suspected discontinuity encountered at r=1.01500081e+00 (|T^5| = 1.43417003e+01) ==> Suspected discontinuity encountered at r=1.02500081e+00 (|T^5| = 1.17965877e+01) ==> Suspected discontinuity encountered at r=1.03500081e+00 (|T^5| = 9.71895900e+00) ==> Suspected discontinuity encountered at r=1.04500081e+00 (|T^5| = 8.02425169e+00) ==> Suspected discontinuity encountered at r=1.05500081e+00 (|T^5| = 6.63535401e+00) ==> Suspected discontinuity encountered at r=1.06500081e+00 (|T^5| = 5.49729851e+00) ==> Suspected discontinuity encountered at r=1.07500081e+00 (|T^5| = 4.56243275e+00) ==> Suspected discontinuity encountered at r=1.08500081e+00 (|T^5| = 3.79260714e+00) ==> Suspected discontinuity encountered at r=1.09500081e+00 (|T^5| = 3.15854258e+00) ==> Suspected discontinuity encountered at r=1.10500081e+00 (|T^5| = 2.63402249e+00) ==> Suspected discontinuity encountered at r=1.11500081e+00 (|T^5| = 2.20111574e+00) ==> Suspected discontinuity encountered at r=1.12500081e+00 (|T^5| = 1.84143535e+00) ==> Suspected discontinuity encountered at r=1.13500081e+00 (|T^5| = 1.54336150e+00) ==> Suspected discontinuity encountered at r=1.14500081e+00 (|T^5| = 1.29538650e+00) ==> Suspected discontinuity encountered at r=1.15500081e+00 (|T^5| = 1.08896811e+00) ----------------------------------------------------------------------------------------------------- DIMER Br--He ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.48000157e+00 -4.30454076e-02 30 60 none Cutoff separation: 5.27412000e+00 0.00000000e+00 26 28 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 4.78456927e-05 ** NO ** 2nd-Deriv -6.34796160e-05 ** NO ** 3rd-Deriv 9.61619280e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [0.74000,5.27412] at 454 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BrHe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrHe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrHe.dat") ==> Suspected discontinuity encountered at r=7.60000784e-01 (|T^5| = 2.09145791e+00) ==> Suspected discontinuity encountered at r=7.70000784e-01 (|T^5| = 1.63342582e+00) ==> Suspected discontinuity encountered at r=7.80000784e-01 (|T^5| = 1.27975575e+00) ==> Suspected discontinuity encountered at r=7.90000784e-01 (|T^5| = 1.00576685e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrHe.dat") ==> Suspected discontinuity encountered at r=7.60000784e-01 (|T^5| = 5.20381497e+01) ==> Suspected discontinuity encountered at r=7.70000784e-01 (|T^5| = 4.01165788e+01) ==> Suspected discontinuity encountered at r=7.80000784e-01 (|T^5| = 3.10300753e+01) ==> Suspected discontinuity encountered at r=7.90000784e-01 (|T^5| = 2.40792622e+01) ==> Suspected discontinuity encountered at r=8.00000784e-01 (|T^5| = 1.87457865e+01) ==> Suspected discontinuity encountered at r=8.10000784e-01 (|T^5| = 1.46381419e+01) ==> Suspected discontinuity encountered at r=8.20000784e-01 (|T^5| = 1.14653839e+01) ==> Suspected discontinuity encountered at r=8.30000784e-01 (|T^5| = 9.00700857e+00) ==> Suspected discontinuity encountered at r=8.40000784e-01 (|T^5| = 7.09568071e+00) ==> Suspected discontinuity encountered at r=8.50000784e-01 (|T^5| = 5.60617778e+00) ==> Suspected discontinuity encountered at r=8.60000784e-01 (|T^5| = 4.44098386e+00) ==> Suspected discontinuity encountered at r=8.70000784e-01 (|T^5| = 3.52783236e+00) ==> Suspected discontinuity encountered at r=8.80000784e-01 (|T^5| = 2.80949800e+00) ==> Suspected discontinuity encountered at r=8.90000784e-01 (|T^5| = 2.24331413e+00) ==> Suspected discontinuity encountered at r=9.00000784e-01 (|T^5| = 1.79561200e+00) ==> Suspected discontinuity encountered at r=9.10000784e-01 (|T^5| = 1.44083658e+00) ==> Suspected discontinuity encountered at r=9.20000784e-01 (|T^5| = 1.15889692e+00) ----------------------------------------------------------------------------------------------------- DIMER Br--Hf ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.95000424e+00 -2.57100864e+00 34 68 none Cutoff separation: 1.05126150e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.43369685e-03 ** NO ** 2nd-Deriv -9.54265411e-04 ** NO ** 3rd-Deriv 7.25508919e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.47500,10.51262] at 904 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BrHf.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrHf.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrHf.dat") ==> Suspected discontinuity encountered at r=1.49500212e+00 (|T^5| = 1.35158552e+00) ==> Suspected discontinuity encountered at r=1.50500212e+00 (|T^5| = 1.19120765e+00) ==> Suspected discontinuity encountered at r=1.51500212e+00 (|T^5| = 1.05071983e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrHf.dat") ==> Suspected discontinuity encountered at r=1.49500212e+00 (|T^5| = 1.71204162e+01) ==> Suspected discontinuity encountered at r=1.50500212e+00 (|T^5| = 1.49784537e+01) ==> Suspected discontinuity encountered at r=1.51500212e+00 (|T^5| = 1.31513272e+01) ==> Suspected discontinuity encountered at r=1.52500212e+00 (|T^5| = 1.15465831e+01) ==> Suspected discontinuity encountered at r=1.53500212e+00 (|T^5| = 1.00929913e+01) ==> Suspected discontinuity encountered at r=1.54500212e+00 (|T^5| = 8.90265639e+00) ==> Suspected discontinuity encountered at r=1.55500212e+00 (|T^5| = 7.80327654e+00) ==> Suspected discontinuity encountered at r=1.56500212e+00 (|T^5| = 6.89160072e+00) ==> Suspected discontinuity encountered at r=1.57500212e+00 (|T^5| = 6.04361931e+00) ==> Suspected discontinuity encountered at r=1.58500212e+00 (|T^5| = 5.34545325e+00) ==> Suspected discontinuity encountered at r=1.59500212e+00 (|T^5| = 4.70141287e+00) ==> Suspected discontinuity encountered at r=1.60500212e+00 (|T^5| = 4.17387884e+00) ==> Suspected discontinuity encountered at r=1.61500212e+00 (|T^5| = 3.64510274e+00) ==> Suspected discontinuity encountered at r=1.62500212e+00 (|T^5| = 3.27392511e+00) ==> Suspected discontinuity encountered at r=1.63500212e+00 (|T^5| = 2.85291698e+00) ==> Suspected discontinuity encountered at r=1.64500212e+00 (|T^5| = 2.55378357e+00) ==> Suspected discontinuity encountered at r=1.65500212e+00 (|T^5| = 2.25392968e+00) ==> Suspected discontinuity encountered at r=1.66500212e+00 (|T^5| = 1.99068771e+00) ==> Suspected discontinuity encountered at r=1.67500212e+00 (|T^5| = 1.78209993e+00) ==> Suspected discontinuity encountered at r=1.68500212e+00 (|T^5| = 1.57399903e+00) ==> Suspected discontinuity encountered at r=1.69500212e+00 (|T^5| = 1.38339309e+00) ==> Suspected discontinuity encountered at r=1.70500212e+00 (|T^5| = 1.27784522e+00) ==> Suspected discontinuity encountered at r=1.71500212e+00 (|T^5| = 1.08201632e+00) ----------------------------------------------------------------------------------------------------- DIMER Br--Hg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.52000026e+00 -2.98863724e-01 32 64 none Cutoff separation: 8.98026000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.95095662e-04 ** NO ** 2nd-Deriv -1.52013449e-04 ** NO ** 3rd-Deriv 1.35298203e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.26000,8.98026] at 773 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BrHg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrHg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrHg.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrHg.dat") ==> Suspected discontinuity encountered at r=1.28000013e+00 (|T^5| = 6.64486348e+00) ==> Suspected discontinuity encountered at r=1.29000013e+00 (|T^5| = 5.69149646e+00) ==> Suspected discontinuity encountered at r=1.30000013e+00 (|T^5| = 4.87714614e+00) ==> Suspected discontinuity encountered at r=1.31000013e+00 (|T^5| = 4.18549339e+00) ==> Suspected discontinuity encountered at r=1.32000013e+00 (|T^5| = 3.60080426e+00) ==> Suspected discontinuity encountered at r=1.33000013e+00 (|T^5| = 3.09285410e+00) ==> Suspected discontinuity encountered at r=1.34000013e+00 (|T^5| = 2.66636684e+00) ==> Suspected discontinuity encountered at r=1.35000013e+00 (|T^5| = 2.29904868e+00) ==> Suspected discontinuity encountered at r=1.36000013e+00 (|T^5| = 1.98369619e+00) ==> Suspected discontinuity encountered at r=1.37000013e+00 (|T^5| = 1.71345577e+00) ==> Suspected discontinuity encountered at r=1.38000013e+00 (|T^5| = 1.48360259e+00) ==> Suspected discontinuity encountered at r=1.39000013e+00 (|T^5| = 1.28446385e+00) ==> Suspected discontinuity encountered at r=1.40000013e+00 (|T^5| = 1.11126733e+00) ----------------------------------------------------------------------------------------------------- DIMER Br--Ho ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.12000113e+00 -1.16498458e+00 33 66 none Cutoff separation: 1.11184150e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 6.14245247e-04 ** NO ** 2nd-Deriv -3.86562476e-04 ** NO ** 3rd-Deriv 2.77886968e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.56000,11.11842] at 956 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BrHo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrHo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrHo.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrHo.dat") ==> Suspected discontinuity encountered at r=1.58000056e+00 (|T^5| = 5.04048655e+00) ==> Suspected discontinuity encountered at r=1.59000056e+00 (|T^5| = 4.45065975e+00) ==> Suspected discontinuity encountered at r=1.60000056e+00 (|T^5| = 3.93289568e+00) ==> Suspected discontinuity encountered at r=1.61000056e+00 (|T^5| = 3.45965617e+00) ==> Suspected discontinuity encountered at r=1.62000056e+00 (|T^5| = 3.07241269e+00) ==> Suspected discontinuity encountered at r=1.63000056e+00 (|T^5| = 2.70769865e+00) ==> Suspected discontinuity encountered at r=1.64000056e+00 (|T^5| = 2.40018884e+00) ==> Suspected discontinuity encountered at r=1.65000056e+00 (|T^5| = 2.12820733e+00) ==> Suspected discontinuity encountered at r=1.66000056e+00 (|T^5| = 1.87972439e+00) ==> Suspected discontinuity encountered at r=1.67000056e+00 (|T^5| = 1.67651656e+00) ==> Suspected discontinuity encountered at r=1.68000056e+00 (|T^5| = 1.47789651e+00) ==> Suspected discontinuity encountered at r=1.69000056e+00 (|T^5| = 1.32273079e+00) ==> Suspected discontinuity encountered at r=1.70000056e+00 (|T^5| = 1.16300527e+00) ==> Suspected discontinuity encountered at r=1.71000056e+00 (|T^5| = 1.07104980e+00) ----------------------------------------------------------------------------------------------------- DIMER Br--Hs ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.54000253e+00 -2.74683961e+00 32 64 none Cutoff separation: 9.05153000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.77900622e-03 ** NO ** 2nd-Deriv -1.37526035e-03 ** NO ** 3rd-Deriv 1.21430636e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.27000,9.05153] at 779 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BrHs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrHs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrHs.dat") ==> Suspected discontinuity encountered at r=1.29000127e+00 (|T^5| = 3.91604681e+00) ==> Suspected discontinuity encountered at r=1.30000127e+00 (|T^5| = 3.38313324e+00) ==> Suspected discontinuity encountered at r=1.31000127e+00 (|T^5| = 2.92612215e+00) ==> Suspected discontinuity encountered at r=1.32000127e+00 (|T^5| = 2.53349238e+00) ==> Suspected discontinuity encountered at r=1.33000127e+00 (|T^5| = 2.19600558e+00) ==> Suspected discontinuity encountered at r=1.34000127e+00 (|T^5| = 1.90546840e+00) ==> Suspected discontinuity encountered at r=1.35000127e+00 (|T^5| = 1.65512347e+00) ==> Suspected discontinuity encountered at r=1.36000127e+00 (|T^5| = 1.43916365e+00) ==> Suspected discontinuity encountered at r=1.37000127e+00 (|T^5| = 1.25262432e+00) ==> Suspected discontinuity encountered at r=1.38000127e+00 (|T^5| = 1.09139637e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrHs.dat") ==> Suspected discontinuity encountered at r=1.29000127e+00 (|T^5| = 5.75017765e+01) ==> Suspected discontinuity encountered at r=1.30000127e+00 (|T^5| = 4.92851454e+01) ==> Suspected discontinuity encountered at r=1.31000127e+00 (|T^5| = 4.23236631e+01) ==> Suspected discontinuity encountered at r=1.32000127e+00 (|T^5| = 3.63663775e+01) ==> Suspected discontinuity encountered at r=1.33000127e+00 (|T^5| = 3.12647177e+01) ==> Suspected discontinuity encountered at r=1.34000127e+00 (|T^5| = 2.69389094e+01) ==> Suspected discontinuity encountered at r=1.35000127e+00 (|T^5| = 2.32473577e+01) ==> Suspected discontinuity encountered at r=1.36000127e+00 (|T^5| = 2.00238344e+01) ==> Suspected discontinuity encountered at r=1.37000127e+00 (|T^5| = 1.73475077e+01) ==> Suspected discontinuity encountered at r=1.38000127e+00 (|T^5| = 1.49665396e+01) ==> Suspected discontinuity encountered at r=1.39000127e+00 (|T^5| = 1.29821640e+01) ==> Suspected discontinuity encountered at r=1.40000127e+00 (|T^5| = 1.12570786e+01) ==> Suspected discontinuity encountered at r=1.41000127e+00 (|T^5| = 9.73939216e+00) ==> Suspected discontinuity encountered at r=1.42000127e+00 (|T^5| = 8.49191782e+00) ==> Suspected discontinuity encountered at r=1.43000127e+00 (|T^5| = 7.36109553e+00) ==> Suspected discontinuity encountered at r=1.44000127e+00 (|T^5| = 6.41358841e+00) ==> Suspected discontinuity encountered at r=1.45000127e+00 (|T^5| = 5.58861291e+00) ==> Suspected discontinuity encountered at r=1.46000127e+00 (|T^5| = 4.86485736e+00) ==> Suspected discontinuity encountered at r=1.47000127e+00 (|T^5| = 4.25518301e+00) ==> Suspected discontinuity encountered at r=1.48000127e+00 (|T^5| = 3.70881682e+00) ==> Suspected discontinuity encountered at r=1.49000127e+00 (|T^5| = 3.24873577e+00) ==> Suspected discontinuity encountered at r=1.50000127e+00 (|T^5| = 2.83771386e+00) ==> Suspected discontinuity encountered at r=1.51000127e+00 (|T^5| = 2.48969017e+00) ==> Suspected discontinuity encountered at r=1.52000127e+00 (|T^5| = 2.18012587e+00) ==> Suspected discontinuity encountered at r=1.53000127e+00 (|T^5| = 1.91285992e+00) ==> Suspected discontinuity encountered at r=1.54000127e+00 (|T^5| = 1.68064694e+00) ==> Suspected discontinuity encountered at r=1.55000127e+00 (|T^5| = 1.47640696e+00) ==> Suspected discontinuity encountered at r=1.56000127e+00 (|T^5| = 1.29889675e+00) ==> Suspected discontinuity encountered at r=1.57000127e+00 (|T^5| = 1.14171462e+00) ==> Suspected discontinuity encountered at r=1.58000127e+00 (|T^5| = 1.01082510e+00) ==> Suspected discontinuity encountered at r=9.02000127e+00 (|T^5| = 2.65608046e+01) ----------------------------------------------------------------------------------------------------- DIMER Br--I ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.59000260e+00 -1.74000799e+00 32 64 none Cutoff separation: 9.22970999e+00 -7.89553947e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -7.89553947e-12 yes 1st-Deriv 1.10517084e-03 ** NO ** 2nd-Deriv -8.37833092e-04 ** NO ** 3rd-Deriv 7.25710968e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.29500,9.22971] at 794 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BrI.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrI.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrI.dat") ==> Suspected discontinuity encountered at r=1.31500130e+00 (|T^5| = 2.17922267e+00) ==> Suspected discontinuity encountered at r=1.32500130e+00 (|T^5| = 1.88790652e+00) ==> Suspected discontinuity encountered at r=1.33500130e+00 (|T^5| = 1.63726872e+00) ==> Suspected discontinuity encountered at r=1.34500130e+00 (|T^5| = 1.42142744e+00) ==> Suspected discontinuity encountered at r=1.35500130e+00 (|T^5| = 1.23532072e+00) ==> Suspected discontinuity encountered at r=1.36500130e+00 (|T^5| = 1.07468456e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrI.dat") ==> Suspected discontinuity encountered at r=1.31500130e+00 (|T^5| = 3.13757353e+01) ==> Suspected discontinuity encountered at r=1.32500130e+00 (|T^5| = 2.70140160e+01) ==> Suspected discontinuity encountered at r=1.33500130e+00 (|T^5| = 2.32091383e+01) ==> Suspected discontinuity encountered at r=1.34500130e+00 (|T^5| = 2.00476880e+01) ==> Suspected discontinuity encountered at r=1.35500130e+00 (|T^5| = 1.72484365e+01) ==> Suspected discontinuity encountered at r=1.36500130e+00 (|T^5| = 1.49308852e+01) ==> Suspected discontinuity encountered at r=1.37500130e+00 (|T^5| = 1.28834119e+01) ==> Suspected discontinuity encountered at r=1.38500130e+00 (|T^5| = 1.11774502e+01) ==> Suspected discontinuity encountered at r=1.39500130e+00 (|T^5| = 9.65676613e+00) ==> Suspected discontinuity encountered at r=1.40500130e+00 (|T^5| = 8.38602336e+00) ==> Suspected discontinuity encountered at r=1.41500130e+00 (|T^5| = 7.28284331e+00) ==> Suspected discontinuity encountered at r=1.42500130e+00 (|T^5| = 6.32790810e+00) ==> Suspected discontinuity encountered at r=1.43500130e+00 (|T^5| = 5.49270930e+00) ==> Suspected discontinuity encountered at r=1.44500130e+00 (|T^5| = 4.79993129e+00) ==> Suspected discontinuity encountered at r=1.45500130e+00 (|T^5| = 4.17114144e+00) ==> Suspected discontinuity encountered at r=1.46500130e+00 (|T^5| = 3.63786894e+00) ==> Suspected discontinuity encountered at r=1.47500130e+00 (|T^5| = 3.18795453e+00) ==> Suspected discontinuity encountered at r=1.48500130e+00 (|T^5| = 2.76811213e+00) ==> Suspected discontinuity encountered at r=1.49500130e+00 (|T^5| = 2.44140530e+00) ==> Suspected discontinuity encountered at r=1.50500130e+00 (|T^5| = 2.11655982e+00) ==> Suspected discontinuity encountered at r=1.51500130e+00 (|T^5| = 1.87523203e+00) ==> Suspected discontinuity encountered at r=1.52500130e+00 (|T^5| = 1.62607774e+00) ==> Suspected discontinuity encountered at r=1.53500130e+00 (|T^5| = 1.44225083e+00) ==> Suspected discontinuity encountered at r=1.54500130e+00 (|T^5| = 1.25511291e+00) ==> Suspected discontinuity encountered at r=1.55500130e+00 (|T^5| = 1.11165938e+00) ----------------------------------------------------------------------------------------------------- DIMER Br--In ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.62000040e+00 -1.26320201e+00 32 64 none Cutoff separation: 9.33661500e+00 -3.58784183e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -3.58784183e-13 yes 1st-Deriv 7.93136905e-04 ** NO ** 2nd-Deriv -5.94394600e-04 ** NO ** 3rd-Deriv 5.08955320e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.31000,9.33661] at 803 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BrIn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrIn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrIn.dat") ==> Suspected discontinuity encountered at r=1.33000020e+00 (|T^5| = 1.46541637e+00) ==> Suspected discontinuity encountered at r=1.34000020e+00 (|T^5| = 1.27155348e+00) ==> Suspected discontinuity encountered at r=1.35000020e+00 (|T^5| = 1.10450856e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrIn.dat") ==> Suspected discontinuity encountered at r=1.33000020e+00 (|T^5| = 2.08756646e+01) ==> Suspected discontinuity encountered at r=1.34000020e+00 (|T^5| = 1.79763403e+01) ==> Suspected discontinuity encountered at r=1.35000020e+00 (|T^5| = 1.54967798e+01) ==> Suspected discontinuity encountered at r=1.36000020e+00 (|T^5| = 1.33798458e+01) ==> Suspected discontinuity encountered at r=1.37000020e+00 (|T^5| = 1.15594571e+01) ==> Suspected discontinuity encountered at r=1.38000020e+00 (|T^5| = 9.99747507e+00) ==> Suspected discontinuity encountered at r=1.39000020e+00 (|T^5| = 8.66952575e+00) ==> Suspected discontinuity encountered at r=1.40000020e+00 (|T^5| = 7.48520112e+00) ==> Suspected discontinuity encountered at r=1.41000020e+00 (|T^5| = 6.53389033e+00) ==> Suspected discontinuity encountered at r=1.42000020e+00 (|T^5| = 5.64116115e+00) ==> Suspected discontinuity encountered at r=1.43000020e+00 (|T^5| = 4.92197718e+00) ==> Suspected discontinuity encountered at r=1.44000020e+00 (|T^5| = 4.28009827e+00) ==> Suspected discontinuity encountered at r=1.45000020e+00 (|T^5| = 3.72729509e+00) ==> Suspected discontinuity encountered at r=1.46000020e+00 (|T^5| = 3.24795746e+00) ==> Suspected discontinuity encountered at r=1.47000020e+00 (|T^5| = 2.83851646e+00) ==> Suspected discontinuity encountered at r=1.48000020e+00 (|T^5| = 2.47654675e+00) ==> Suspected discontinuity encountered at r=1.49000020e+00 (|T^5| = 2.16555824e+00) ==> Suspected discontinuity encountered at r=1.50000020e+00 (|T^5| = 1.89750819e+00) ==> Suspected discontinuity encountered at r=1.51000020e+00 (|T^5| = 1.65710559e+00) ==> Suspected discontinuity encountered at r=1.52000020e+00 (|T^5| = 1.45978657e+00) ==> Suspected discontinuity encountered at r=1.53000020e+00 (|T^5| = 1.27195129e+00) ==> Suspected discontinuity encountered at r=1.54000020e+00 (|T^5| = 1.12492365e+00) ----------------------------------------------------------------------------------------------------- DIMER Br--Ir ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.60999926e+00 -2.69865616e+00 32 64 none Cutoff separation: 9.30096500e+00 -1.10907073e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.10907073e-12 yes 1st-Deriv 1.70093278e-03 ** NO ** 2nd-Deriv -1.27960312e-03 ** NO ** 3rd-Deriv 1.09987044e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.30500,9.30096] at 800 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BrIr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrIr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrIr.dat") ==> Suspected discontinuity encountered at r=1.32499963e+00 (|T^5| = 3.21135273e+00) ==> Suspected discontinuity encountered at r=1.33499963e+00 (|T^5| = 2.78503103e+00) ==> Suspected discontinuity encountered at r=1.34499963e+00 (|T^5| = 2.41784255e+00) ==> Suspected discontinuity encountered at r=1.35499963e+00 (|T^5| = 2.10133900e+00) ==> Suspected discontinuity encountered at r=1.36499963e+00 (|T^5| = 1.82802069e+00) ==> Suspected discontinuity encountered at r=1.37499963e+00 (|T^5| = 1.59197862e+00) ==> Suspected discontinuity encountered at r=1.38499963e+00 (|T^5| = 1.38773309e+00) ==> Suspected discontinuity encountered at r=1.39499963e+00 (|T^5| = 1.21089185e+00) ==> Suspected discontinuity encountered at r=1.40499963e+00 (|T^5| = 1.05762092e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrIr.dat") ==> Suspected discontinuity encountered at r=1.32499963e+00 (|T^5| = 4.59022588e+01) ==> Suspected discontinuity encountered at r=1.33499963e+00 (|T^5| = 3.95226074e+01) ==> Suspected discontinuity encountered at r=1.34499963e+00 (|T^5| = 3.40662036e+01) ==> Suspected discontinuity encountered at r=1.35499963e+00 (|T^5| = 2.93692802e+01) ==> Suspected discontinuity encountered at r=1.36499963e+00 (|T^5| = 2.53685499e+01) ==> Suspected discontinuity encountered at r=1.37499963e+00 (|T^5| = 2.19490398e+01) ==> Suspected discontinuity encountered at r=1.38499963e+00 (|T^5| = 1.89736930e+01) ==> Suspected discontinuity encountered at r=1.39499963e+00 (|T^5| = 1.64550410e+01) ==> Suspected discontinuity encountered at r=1.40499963e+00 (|T^5| = 1.42554440e+01) ==> Suspected discontinuity encountered at r=1.41499963e+00 (|T^5| = 1.23928021e+01) ==> Suspected discontinuity encountered at r=1.42499963e+00 (|T^5| = 1.07418727e+01) ==> Suspected discontinuity encountered at r=1.43499963e+00 (|T^5| = 9.38221029e+00) ==> Suspected discontinuity encountered at r=1.44499963e+00 (|T^5| = 8.12881244e+00) ==> Suspected discontinuity encountered at r=1.45499963e+00 (|T^5| = 7.11350423e+00) ==> Suspected discontinuity encountered at r=1.46499963e+00 (|T^5| = 6.18640555e+00) ==> Suspected discontinuity encountered at r=1.47499963e+00 (|T^5| = 5.41575349e+00) ==> Suspected discontinuity encountered at r=1.48499963e+00 (|T^5| = 4.72224921e+00) ==> Suspected discontinuity encountered at r=1.49499963e+00 (|T^5| = 4.12941093e+00) ==> Suspected discontinuity encountered at r=1.50499963e+00 (|T^5| = 3.63067678e+00) ==> Suspected discontinuity encountered at r=1.51499963e+00 (|T^5| = 3.16277907e+00) ==> Suspected discontinuity encountered at r=1.52499963e+00 (|T^5| = 2.78516446e+00) ==> Suspected discontinuity encountered at r=1.53499963e+00 (|T^5| = 2.43920624e+00) ==> Suspected discontinuity encountered at r=1.54499963e+00 (|T^5| = 2.14455884e+00) ==> Suspected discontinuity encountered at r=1.55499963e+00 (|T^5| = 1.88954061e+00) ==> Suspected discontinuity encountered at r=1.56499963e+00 (|T^5| = 1.65321923e+00) ==> Suspected discontinuity encountered at r=1.57499963e+00 (|T^5| = 1.46739681e+00) ==> Suspected discontinuity encountered at r=1.58499963e+00 (|T^5| = 1.28194908e+00) ==> Suspected discontinuity encountered at r=1.59499963e+00 (|T^5| = 1.14050898e+00) ==> Suspected discontinuity encountered at r=1.60499963e+00 (|T^5| = 1.00104820e+00) ----------------------------------------------------------------------------------------------------- DIMER Br--K ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.23000240e+00 -1.04176264e+00 34 68 none Cutoff separation: 1.15104150e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 5.30569422e-04 ** NO ** 2nd-Deriv -3.22534396e-04 ** NO ** 3rd-Deriv 2.23948267e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.61500,11.51042] at 990 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BrK.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrK.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrK.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrK.dat") ==> Suspected discontinuity encountered at r=1.63500120e+00 (|T^5| = 3.45896460e+00) ==> Suspected discontinuity encountered at r=1.64500120e+00 (|T^5| = 3.05444327e+00) ==> Suspected discontinuity encountered at r=1.65500120e+00 (|T^5| = 2.73015869e+00) ==> Suspected discontinuity encountered at r=1.66500120e+00 (|T^5| = 2.38343604e+00) ==> Suspected discontinuity encountered at r=1.67500120e+00 (|T^5| = 2.15310177e+00) ==> Suspected discontinuity encountered at r=1.68500120e+00 (|T^5| = 1.88016501e+00) ==> Suspected discontinuity encountered at r=1.69500120e+00 (|T^5| = 1.68772256e+00) ==> Suspected discontinuity encountered at r=1.70500120e+00 (|T^5| = 1.51372803e+00) ==> Suspected discontinuity encountered at r=1.71500120e+00 (|T^5| = 1.32409241e+00) ==> Suspected discontinuity encountered at r=1.72500120e+00 (|T^5| = 1.17283601e+00) ==> Suspected discontinuity encountered at r=1.73500120e+00 (|T^5| = 1.07200486e+00) ----------------------------------------------------------------------------------------------------- DIMER Br--Kr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.36000452e+00 -1.84606729e-01 33 66 none Cutoff separation: 8.41008500e+00 -2.55866237e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -2.55866237e-13 yes 1st-Deriv 1.28681228e-04 ** NO ** 2nd-Deriv -1.07060917e-04 ** NO ** 3rd-Deriv 1.01771182e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.18000,8.41008] at 724 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BrKr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrKr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrKr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrKr.dat") ==> Suspected discontinuity encountered at r=1.20000226e+00 (|T^5| = 6.76213483e+00) ==> Suspected discontinuity encountered at r=1.21000226e+00 (|T^5| = 5.72721008e+00) ==> Suspected discontinuity encountered at r=1.22000226e+00 (|T^5| = 4.86839099e+00) ==> Suspected discontinuity encountered at r=1.23000226e+00 (|T^5| = 4.12838427e+00) ==> Suspected discontinuity encountered at r=1.24000226e+00 (|T^5| = 3.51994909e+00) ==> Suspected discontinuity encountered at r=1.25000226e+00 (|T^5| = 2.99528053e+00) ==> Suspected discontinuity encountered at r=1.26000226e+00 (|T^5| = 2.55659874e+00) ==> Suspected discontinuity encountered at r=1.27000226e+00 (|T^5| = 2.18362886e+00) ==> Suspected discontinuity encountered at r=1.28000226e+00 (|T^5| = 1.86805186e+00) ==> Suspected discontinuity encountered at r=1.29000226e+00 (|T^5| = 1.59856069e+00) ==> Suspected discontinuity encountered at r=1.30000226e+00 (|T^5| = 1.37103176e+00) ==> Suspected discontinuity encountered at r=1.31000226e+00 (|T^5| = 1.17699007e+00) ==> Suspected discontinuity encountered at r=1.32000226e+00 (|T^5| = 1.01071394e+00) ----------------------------------------------------------------------------------------------------- DIMER Br--La ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.27000134e+00 -2.21724893e+00 33 66 none Cutoff separation: 1.16529650e+01 -6.52492383e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -6.52492383e-13 yes 1st-Deriv 1.11542480e-03 ** NO ** 2nd-Deriv -6.69761228e-04 ** NO ** 3rd-Deriv 4.59491840e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.63500,11.65296] at 1002 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BrLa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrLa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrLa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrLa.dat") ==> Suspected discontinuity encountered at r=1.65500067e+00 (|T^5| = 6.70149121e+00) ==> Suspected discontinuity encountered at r=1.66500067e+00 (|T^5| = 5.94985172e+00) ==> Suspected discontinuity encountered at r=1.67500067e+00 (|T^5| = 5.23363760e+00) ==> Suspected discontinuity encountered at r=1.68500067e+00 (|T^5| = 4.70106824e+00) ==> Suspected discontinuity encountered at r=1.69500067e+00 (|T^5| = 4.13759197e+00) ==> Suspected discontinuity encountered at r=1.70500067e+00 (|T^5| = 3.72853546e+00) ==> Suspected discontinuity encountered at r=1.71500067e+00 (|T^5| = 3.27167311e+00) ==> Suspected discontinuity encountered at r=1.72500067e+00 (|T^5| = 2.91567434e+00) ==> Suspected discontinuity encountered at r=1.73500067e+00 (|T^5| = 2.61087276e+00) ==> Suspected discontinuity encountered at r=1.74500067e+00 (|T^5| = 2.34038823e+00) ==> Suspected discontinuity encountered at r=1.75500067e+00 (|T^5| = 2.06190474e+00) ==> Suspected discontinuity encountered at r=1.76500067e+00 (|T^5| = 1.86919229e+00) ==> Suspected discontinuity encountered at r=1.77500067e+00 (|T^5| = 1.63746772e+00) ==> Suspected discontinuity encountered at r=1.78500067e+00 (|T^5| = 1.50150157e+00) ==> Suspected discontinuity encountered at r=1.79500067e+00 (|T^5| = 1.30753541e+00) ==> Suspected discontinuity encountered at r=1.80500067e+00 (|T^5| = 1.18869765e+00) ==> Suspected discontinuity encountered at r=1.81500067e+00 (|T^5| = 1.06563144e+00) ----------------------------------------------------------------------------------------------------- DIMER Br--Li ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.48000132e+00 -1.43684147e+00 32 64 none Cutoff separation: 8.83771501e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 9.53089004e-04 ** NO ** 2nd-Deriv -7.54605033e-04 ** NO ** 3rd-Deriv 6.82177264e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.24000,8.83772] at 760 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BrLi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrLi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrLi.dat") ==> Suspected discontinuity encountered at r=1.26000066e+00 (|T^5| = 2.40073071e+00) ==> Suspected discontinuity encountered at r=1.27000066e+00 (|T^5| = 2.06688386e+00) ==> Suspected discontinuity encountered at r=1.28000066e+00 (|T^5| = 1.78157416e+00) ==> Suspected discontinuity encountered at r=1.29000066e+00 (|T^5| = 1.53736831e+00) ==> Suspected discontinuity encountered at r=1.30000066e+00 (|T^5| = 1.32818392e+00) ==> Suspected discontinuity encountered at r=1.31000066e+00 (|T^5| = 1.14871485e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrLi.dat") ==> Suspected discontinuity encountered at r=1.26000066e+00 (|T^5| = 3.60997019e+01) ==> Suspected discontinuity encountered at r=1.27000066e+00 (|T^5| = 3.08149663e+01) ==> Suspected discontinuity encountered at r=1.28000066e+00 (|T^5| = 2.63745229e+01) ==> Suspected discontinuity encountered at r=1.29000066e+00 (|T^5| = 2.25673045e+01) ==> Suspected discontinuity encountered at r=1.30000066e+00 (|T^5| = 1.93588085e+01) ==> Suspected discontinuity encountered at r=1.31000066e+00 (|T^5| = 1.66095193e+01) ==> Suspected discontinuity encountered at r=1.32000066e+00 (|T^5| = 1.42745977e+01) ==> Suspected discontinuity encountered at r=1.33000066e+00 (|T^5| = 1.22790366e+01) ==> Suspected discontinuity encountered at r=1.34000066e+00 (|T^5| = 1.05829408e+01) ==> Suspected discontinuity encountered at r=1.35000066e+00 (|T^5| = 9.10800370e+00) ==> Suspected discontinuity encountered at r=1.36000066e+00 (|T^5| = 7.87905736e+00) ==> Suspected discontinuity encountered at r=1.37000066e+00 (|T^5| = 6.80111407e+00) ==> Suspected discontinuity encountered at r=1.38000066e+00 (|T^5| = 5.87959773e+00) ==> Suspected discontinuity encountered at r=1.39000066e+00 (|T^5| = 5.09355752e+00) ==> Suspected discontinuity encountered at r=1.40000066e+00 (|T^5| = 4.41977242e+00) ==> Suspected discontinuity encountered at r=1.41000066e+00 (|T^5| = 3.82728802e+00) ==> Suspected discontinuity encountered at r=1.42000066e+00 (|T^5| = 3.32836594e+00) ==> Suspected discontinuity encountered at r=1.43000066e+00 (|T^5| = 2.89379747e+00) ==> Suspected discontinuity encountered at r=1.44000066e+00 (|T^5| = 2.51530336e+00) ==> Suspected discontinuity encountered at r=1.45000066e+00 (|T^5| = 2.19377583e+00) ==> Suspected discontinuity encountered at r=1.46000066e+00 (|T^5| = 1.91283968e+00) ==> Suspected discontinuity encountered at r=1.47000066e+00 (|T^5| = 1.66676048e+00) ==> Suspected discontinuity encountered at r=1.48000066e+00 (|T^5| = 1.45877812e+00) ==> Suspected discontinuity encountered at r=1.49000066e+00 (|T^5| = 1.27203919e+00) ==> Suspected discontinuity encountered at r=1.50000066e+00 (|T^5| = 1.11790004e+00) ----------------------------------------------------------------------------------------------------- DIMER Br--Lr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.80999955e+00 -1.59274191e+00 34 68 none Cutoff separation: 1.00137150e+01 -7.42995812e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -7.42995812e-12 yes 1st-Deriv 9.32415924e-04 ** NO ** 2nd-Deriv -6.51524281e-04 ** NO ** 3rd-Deriv 5.20151218e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.40500,10.01371] at 861 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BrLr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrLr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrLr.dat") ==> Suspected discontinuity encountered at r=1.42499977e+00 (|T^5| = 1.15879387e+00) ==> Suspected discontinuity encountered at r=1.43499977e+00 (|T^5| = 1.01500700e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrLr.dat") ==> Suspected discontinuity encountered at r=1.42499977e+00 (|T^5| = 1.53599078e+01) ==> Suspected discontinuity encountered at r=1.43499977e+00 (|T^5| = 1.34325930e+01) ==> Suspected discontinuity encountered at r=1.44499977e+00 (|T^5| = 1.16637834e+01) ==> Suspected discontinuity encountered at r=1.45499977e+00 (|T^5| = 1.01598082e+01) ==> Suspected discontinuity encountered at r=1.46499977e+00 (|T^5| = 8.87954756e+00) ==> Suspected discontinuity encountered at r=1.47499977e+00 (|T^5| = 7.74081031e+00) ==> Suspected discontinuity encountered at r=1.48499977e+00 (|T^5| = 6.77046382e+00) ==> Suspected discontinuity encountered at r=1.49499977e+00 (|T^5| = 5.92223955e+00) ==> Suspected discontinuity encountered at r=1.50499977e+00 (|T^5| = 5.17929449e+00) ==> Suspected discontinuity encountered at r=1.51499977e+00 (|T^5| = 4.54431747e+00) ==> Suspected discontinuity encountered at r=1.52499977e+00 (|T^5| = 3.98257353e+00) ==> Suspected discontinuity encountered at r=1.53499977e+00 (|T^5| = 3.50030537e+00) ==> Suspected discontinuity encountered at r=1.54499977e+00 (|T^5| = 3.06488515e+00) ==> Suspected discontinuity encountered at r=1.55499977e+00 (|T^5| = 2.70964848e+00) ==> Suspected discontinuity encountered at r=1.56499977e+00 (|T^5| = 2.36443388e+00) ==> Suspected discontinuity encountered at r=1.57499977e+00 (|T^5| = 2.10718711e+00) ==> Suspected discontinuity encountered at r=1.58499977e+00 (|T^5| = 1.83118335e+00) ==> Suspected discontinuity encountered at r=1.59499977e+00 (|T^5| = 1.63836884e+00) ==> Suspected discontinuity encountered at r=1.60499977e+00 (|T^5| = 1.42954977e+00) ==> Suspected discontinuity encountered at r=1.61499977e+00 (|T^5| = 1.26980139e+00) ==> Suspected discontinuity encountered at r=1.62499977e+00 (|T^5| = 1.12385622e+00) ----------------------------------------------------------------------------------------------------- DIMER Br--Lu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.07000105e+00 -1.67889735e+00 34 68 none Cutoff separation: 1.09402150e+01 -2.05451042e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.05451042e-12 yes 1st-Deriv 8.99637704e-04 ** NO ** 2nd-Deriv -5.75384207e-04 ** NO ** 3rd-Deriv 4.20461577e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.53500,10.94021] at 941 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BrLu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrLu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrLu.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrLu.dat") ==> Suspected discontinuity encountered at r=1.55500053e+00 (|T^5| = 8.21658019e+00) ==> Suspected discontinuity encountered at r=1.56500053e+00 (|T^5| = 7.25945461e+00) ==> Suspected discontinuity encountered at r=1.57500053e+00 (|T^5| = 6.38082180e+00) ==> Suspected discontinuity encountered at r=1.58500053e+00 (|T^5| = 5.63376198e+00) ==> Suspected discontinuity encountered at r=1.59500053e+00 (|T^5| = 4.94518778e+00) ==> Suspected discontinuity encountered at r=1.60500053e+00 (|T^5| = 4.39188038e+00) ==> Suspected discontinuity encountered at r=1.61500053e+00 (|T^5| = 3.87211790e+00) ==> Suspected discontinuity encountered at r=1.62500053e+00 (|T^5| = 3.41898269e+00) ==> Suspected discontinuity encountered at r=1.63500053e+00 (|T^5| = 3.02169863e+00) ==> Suspected discontinuity encountered at r=1.64500053e+00 (|T^5| = 2.68973038e+00) ==> Suspected discontinuity encountered at r=1.65500053e+00 (|T^5| = 2.37063609e+00) ==> Suspected discontinuity encountered at r=1.66500053e+00 (|T^5| = 2.11047268e+00) ==> Suspected discontinuity encountered at r=1.67500053e+00 (|T^5| = 1.86052331e+00) ==> Suspected discontinuity encountered at r=1.68500053e+00 (|T^5| = 1.67264697e+00) ==> Suspected discontinuity encountered at r=1.69500053e+00 (|T^5| = 1.45563809e+00) ==> Suspected discontinuity encountered at r=1.70500053e+00 (|T^5| = 1.34041283e+00) ==> Suspected discontinuity encountered at r=1.71500053e+00 (|T^5| = 1.14927041e+00) ==> Suspected discontinuity encountered at r=1.72500053e+00 (|T^5| = 1.03606487e+00) ----------------------------------------------------------------------------------------------------- DIMER Br--Lv ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.95000424e+00 -1.83367624e+00 34 68 none Cutoff separation: 1.05126150e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.02253093e-03 ** NO ** 2nd-Deriv -6.80594296e-04 ** NO ** 3rd-Deriv 5.17442240e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.47500,10.51262] at 904 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BrLv.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrLv.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrLv.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrLv.dat") ==> Suspected discontinuity encountered at r=1.49500212e+00 (|T^5| = 1.22099321e+01) ==> Suspected discontinuity encountered at r=1.50500212e+00 (|T^5| = 1.06785969e+01) ==> Suspected discontinuity encountered at r=1.51500212e+00 (|T^5| = 9.38603362e+00) ==> Suspected discontinuity encountered at r=1.52500212e+00 (|T^5| = 8.23067540e+00) ==> Suspected discontinuity encountered at r=1.53500212e+00 (|T^5| = 7.20063361e+00) ==> Suspected discontinuity encountered at r=1.54500212e+00 (|T^5| = 6.34847499e+00) ==> Suspected discontinuity encountered at r=1.55500212e+00 (|T^5| = 5.56453726e+00) ==> Suspected discontinuity encountered at r=1.56500212e+00 (|T^5| = 4.91789017e+00) ==> Suspected discontinuity encountered at r=1.57500212e+00 (|T^5| = 4.30862522e+00) ==> Suspected discontinuity encountered at r=1.58500212e+00 (|T^5| = 3.81156218e+00) ==> Suspected discontinuity encountered at r=1.59500212e+00 (|T^5| = 3.35516800e+00) ==> Suspected discontinuity encountered at r=1.60500212e+00 (|T^5| = 2.97508546e+00) ==> Suspected discontinuity encountered at r=1.61500212e+00 (|T^5| = 2.60150813e+00) ==> Suspected discontinuity encountered at r=1.62500212e+00 (|T^5| = 2.33323430e+00) ==> Suspected discontinuity encountered at r=1.63500212e+00 (|T^5| = 2.03589113e+00) ==> Suspected discontinuity encountered at r=1.64500212e+00 (|T^5| = 1.82052868e+00) ==> Suspected discontinuity encountered at r=1.65500212e+00 (|T^5| = 1.60869003e+00) ==> Suspected discontinuity encountered at r=1.66500212e+00 (|T^5| = 1.41878523e+00) ==> Suspected discontinuity encountered at r=1.67500212e+00 (|T^5| = 1.27091277e+00) ==> Suspected discontinuity encountered at r=1.68500212e+00 (|T^5| = 1.12376775e+00) ----------------------------------------------------------------------------------------------------- DIMER Br--Mc ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.82000069e+00 -1.91874680e+00 34 68 none Cutoff separation: 1.00493150e+01 -7.47483846e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -7.47483846e-12 yes 1st-Deriv 1.11931185e-03 ** NO ** 2nd-Deriv -7.79346855e-04 ** NO ** 3rd-Deriv 6.19995539e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.41000,10.04931] at 864 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BrMc.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrMc.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrMc.dat") ==> Suspected discontinuity encountered at r=1.43000035e+00 (|T^5| = 1.36329618e+00) ==> Suspected discontinuity encountered at r=1.44000035e+00 (|T^5| = 1.19461159e+00) ==> Suspected discontinuity encountered at r=1.45000035e+00 (|T^5| = 1.04784734e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrMc.dat") ==> Suspected discontinuity encountered at r=1.43000035e+00 (|T^5| = 1.80405089e+01) ==> Suspected discontinuity encountered at r=1.44000035e+00 (|T^5| = 1.57132316e+01) ==> Suspected discontinuity encountered at r=1.45000035e+00 (|T^5| = 1.37112682e+01) ==> Suspected discontinuity encountered at r=1.46000035e+00 (|T^5| = 1.19212996e+01) ==> Suspected discontinuity encountered at r=1.47000035e+00 (|T^5| = 1.04273742e+01) ==> Suspected discontinuity encountered at r=1.48000035e+00 (|T^5| = 9.10638231e+00) ==> Suspected discontinuity encountered at r=1.49000035e+00 (|T^5| = 7.94522781e+00) ==> Suspected discontinuity encountered at r=1.50000035e+00 (|T^5| = 6.97378035e+00) ==> Suspected discontinuity encountered at r=1.51000035e+00 (|T^5| = 6.09573965e+00) ==> Suspected discontinuity encountered at r=1.52000035e+00 (|T^5| = 5.34816867e+00) ==> Suspected discontinuity encountered at r=1.53000035e+00 (|T^5| = 4.68660064e+00) ==> Suspected discontinuity encountered at r=1.54000035e+00 (|T^5| = 4.12753974e+00) ==> Suspected discontinuity encountered at r=1.55000035e+00 (|T^5| = 3.61292362e+00) ==> Suspected discontinuity encountered at r=1.56000035e+00 (|T^5| = 3.18861719e+00) ==> Suspected discontinuity encountered at r=1.57000035e+00 (|T^5| = 2.80722783e+00) ==> Suspected discontinuity encountered at r=1.58000035e+00 (|T^5| = 2.45860624e+00) ==> Suspected discontinuity encountered at r=1.59000035e+00 (|T^5| = 2.18895388e+00) ==> Suspected discontinuity encountered at r=1.60000035e+00 (|T^5| = 1.91913962e+00) ==> Suspected discontinuity encountered at r=1.61000035e+00 (|T^5| = 1.69205506e+00) ==> Suspected discontinuity encountered at r=1.62000035e+00 (|T^5| = 1.50628699e+00) ==> Suspected discontinuity encountered at r=1.63000035e+00 (|T^5| = 1.32336850e+00) ==> Suspected discontinuity encountered at r=1.64000035e+00 (|T^5| = 1.17328196e+00) ==> Suspected discontinuity encountered at r=1.65000035e+00 (|T^5| = 1.04365995e+00) ----------------------------------------------------------------------------------------------------- DIMER Br--Md ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.93000197e+00 -9.60437875e-01 34 68 none Cutoff separation: 1.04413150e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 5.39241881e-04 ** NO ** 2nd-Deriv -3.61371225e-04 ** NO ** 3rd-Deriv 2.76612986e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.46500,10.44132] at 898 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BrMd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrMd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrMd.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrMd.dat") ==> Suspected discontinuity encountered at r=1.48500099e+00 (|T^5| = 6.75483280e+00) ==> Suspected discontinuity encountered at r=1.49500099e+00 (|T^5| = 5.89998189e+00) ==> Suspected discontinuity encountered at r=1.50500099e+00 (|T^5| = 5.15524197e+00) ==> Suspected discontinuity encountered at r=1.51500099e+00 (|T^5| = 4.52969375e+00) ==> Suspected discontinuity encountered at r=1.52500099e+00 (|T^5| = 3.96877323e+00) ==> Suspected discontinuity encountered at r=1.53500099e+00 (|T^5| = 3.48244119e+00) ==> Suspected discontinuity encountered at r=1.54500099e+00 (|T^5| = 3.05660127e+00) ==> Suspected discontinuity encountered at r=1.55500099e+00 (|T^5| = 2.69642757e+00) ==> Suspected discontinuity encountered at r=1.56500099e+00 (|T^5| = 2.36397591e+00) ==> Suspected discontinuity encountered at r=1.57500099e+00 (|T^5| = 2.08523245e+00) ==> Suspected discontinuity encountered at r=1.58500099e+00 (|T^5| = 1.83893063e+00) ==> Suspected discontinuity encountered at r=1.59500099e+00 (|T^5| = 1.62032193e+00) ==> Suspected discontinuity encountered at r=1.60500099e+00 (|T^5| = 1.43015171e+00) ==> Suspected discontinuity encountered at r=1.61500099e+00 (|T^5| = 1.26696570e+00) ==> Suspected discontinuity encountered at r=1.62500099e+00 (|T^5| = 1.11419554e+00) ----------------------------------------------------------------------------------------------------- DIMER Br--Mg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.60999926e+00 -3.93125321e-01 32 64 none Cutoff separation: 9.30096500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.47782432e-04 ** NO ** 2nd-Deriv -1.86409572e-04 ** NO ** 3rd-Deriv 1.60187185e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.30500,9.30097] at 800 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BrMg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrMg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrMg.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrMg.dat") ==> Suspected discontinuity encountered at r=1.32499963e+00 (|T^5| = 6.68784472e+00) ==> Suspected discontinuity encountered at r=1.33499963e+00 (|T^5| = 5.75746973e+00) ==> Suspected discontinuity encountered at r=1.34499963e+00 (|T^5| = 4.96206201e+00) ==> Suspected discontinuity encountered at r=1.35499963e+00 (|T^5| = 4.27839592e+00) ==> Suspected discontinuity encountered at r=1.36499963e+00 (|T^5| = 3.69650144e+00) ==> Suspected discontinuity encountered at r=1.37499963e+00 (|T^5| = 3.19575327e+00) ==> Suspected discontinuity encountered at r=1.38499963e+00 (|T^5| = 2.76554416e+00) ==> Suspected discontinuity encountered at r=1.39499963e+00 (|T^5| = 2.39629439e+00) ==> Suspected discontinuity encountered at r=1.40499963e+00 (|T^5| = 2.07665366e+00) ==> Suspected discontinuity encountered at r=1.41499963e+00 (|T^5| = 1.80569333e+00) ==> Suspected discontinuity encountered at r=1.42499963e+00 (|T^5| = 1.56440833e+00) ==> Suspected discontinuity encountered at r=1.43499963e+00 (|T^5| = 1.36699940e+00) ==> Suspected discontinuity encountered at r=1.44499963e+00 (|T^5| = 1.18408986e+00) ==> Suspected discontinuity encountered at r=1.45499963e+00 (|T^5| = 1.03618532e+00) ----------------------------------------------------------------------------------------------------- DIMER Br--Mn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.59000261e+00 -1.08620903e+00 32 64 none Cutoff separation: 9.22971000e+00 -1.99829086e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.99829086e-13 yes 1st-Deriv 6.89908638e-04 ** NO ** 2nd-Deriv -5.23021660e-04 ** NO ** 3rd-Deriv 4.53028841e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.29500,9.22971] at 794 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BrMn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrMn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrMn.dat") ==> Suspected discontinuity encountered at r=1.31500130e+00 (|T^5| = 1.36039065e+00) ==> Suspected discontinuity encountered at r=1.32500130e+00 (|T^5| = 1.17853688e+00) ==> Suspected discontinuity encountered at r=1.33500130e+00 (|T^5| = 1.02207696e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrMn.dat") ==> Suspected discontinuity encountered at r=1.31500130e+00 (|T^5| = 1.95860319e+01) ==> Suspected discontinuity encountered at r=1.32500130e+00 (|T^5| = 1.68573766e+01) ==> Suspected discontinuity encountered at r=1.33500130e+00 (|T^5| = 1.45013700e+01) ==> Suspected discontinuity encountered at r=1.34500130e+00 (|T^5| = 1.24957822e+01) ==> Suspected discontinuity encountered at r=1.35500130e+00 (|T^5| = 1.07886084e+01) ==> Suspected discontinuity encountered at r=1.36500130e+00 (|T^5| = 9.30265471e+00) ==> Suspected discontinuity encountered at r=1.37500130e+00 (|T^5| = 8.05845668e+00) ==> Suspected discontinuity encountered at r=1.38500130e+00 (|T^5| = 6.96336044e+00) ==> Suspected discontinuity encountered at r=1.39500130e+00 (|T^5| = 6.03467970e+00) ==> Suspected discontinuity encountered at r=1.40500130e+00 (|T^5| = 5.23873653e+00) ==> Suspected discontinuity encountered at r=1.41500130e+00 (|T^5| = 4.53917344e+00) ==> Suspected discontinuity encountered at r=1.42500130e+00 (|T^5| = 3.95279295e+00) ==> Suspected discontinuity encountered at r=1.43500130e+00 (|T^5| = 3.43363474e+00) ==> Suspected discontinuity encountered at r=1.44500130e+00 (|T^5| = 2.98836823e+00) ==> Suspected discontinuity encountered at r=1.45500130e+00 (|T^5| = 2.60859910e+00) ==> Suspected discontinuity encountered at r=1.46500130e+00 (|T^5| = 2.27125783e+00) ==> Suspected discontinuity encountered at r=1.47500130e+00 (|T^5| = 1.98757735e+00) ==> Suspected discontinuity encountered at r=1.48500130e+00 (|T^5| = 1.73092212e+00) ==> Suspected discontinuity encountered at r=1.49500130e+00 (|T^5| = 1.52024978e+00) ==> Suspected discontinuity encountered at r=1.50500130e+00 (|T^5| = 1.32695938e+00) ==> Suspected discontinuity encountered at r=1.51500130e+00 (|T^5| = 1.16374705e+00) ==> Suspected discontinuity encountered at r=1.52500130e+00 (|T^5| = 1.02045022e+00) ----------------------------------------------------------------------------------------------------- DIMER Br--Mo ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.74000282e+00 -2.96670499e+00 32 64 none Cutoff separation: 9.76426500e+00 -3.84731570e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -3.84731570e-12 yes 1st-Deriv 1.78113514e-03 ** NO ** 2nd-Deriv -1.27636082e-03 ** NO ** 3rd-Deriv 1.04502851e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.37000,9.76426] at 840 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BrMo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrMo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrMo.dat") ==> Suspected discontinuity encountered at r=1.39000141e+00 (|T^5| = 2.55404636e+00) ==> Suspected discontinuity encountered at r=1.40000141e+00 (|T^5| = 2.22967174e+00) ==> Suspected discontinuity encountered at r=1.41000141e+00 (|T^5| = 1.94840959e+00) ==> Suspected discontinuity encountered at r=1.42000141e+00 (|T^5| = 1.70422572e+00) ==> Suspected discontinuity encountered at r=1.43000141e+00 (|T^5| = 1.49203546e+00) ==> Suspected discontinuity encountered at r=1.44000141e+00 (|T^5| = 1.30749443e+00) ==> Suspected discontinuity encountered at r=1.45000141e+00 (|T^5| = 1.14680309e+00) ==> Suspected discontinuity encountered at r=1.46000141e+00 (|T^5| = 1.00674818e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrMo.dat") ==> Suspected discontinuity encountered at r=1.39000141e+00 (|T^5| = 3.48082304e+01) ==> Suspected discontinuity encountered at r=1.40000141e+00 (|T^5| = 3.01779851e+01) ==> Suspected discontinuity encountered at r=1.41000141e+00 (|T^5| = 2.61907533e+01) ==> Suspected discontinuity encountered at r=1.42000141e+00 (|T^5| = 2.27270980e+01) ==> Suspected discontinuity encountered at r=1.43000141e+00 (|T^5| = 1.97864549e+01) ==> Suspected discontinuity encountered at r=1.44000141e+00 (|T^5| = 1.71777453e+01) ==> Suspected discontinuity encountered at r=1.45000141e+00 (|T^5| = 1.50163724e+01) ==> Suspected discontinuity encountered at r=1.46000141e+00 (|T^5| = 1.30479470e+01) ==> Suspected discontinuity encountered at r=1.47000141e+00 (|T^5| = 1.14086657e+01) ==> Suspected discontinuity encountered at r=1.48000141e+00 (|T^5| = 9.96766558e+00) ==> Suspected discontinuity encountered at r=1.49000141e+00 (|T^5| = 8.70398892e+00) ==> Suspected discontinuity encountered at r=1.50000141e+00 (|T^5| = 7.61470979e+00) ==> Suspected discontinuity encountered at r=1.51000141e+00 (|T^5| = 6.69374741e+00) ==> Suspected discontinuity encountered at r=1.52000141e+00 (|T^5| = 5.83037785e+00) ==> Suspected discontinuity encountered at r=1.53000141e+00 (|T^5| = 5.15315105e+00) ==> Suspected discontinuity encountered at r=1.54000141e+00 (|T^5| = 4.49844097e+00) ==> Suspected discontinuity encountered at r=1.55000141e+00 (|T^5| = 3.96144575e+00) ==> Suspected discontinuity encountered at r=1.56000141e+00 (|T^5| = 3.49493467e+00) ==> Suspected discontinuity encountered at r=1.57000141e+00 (|T^5| = 3.06019793e+00) ==> Suspected discontinuity encountered at r=1.58000141e+00 (|T^5| = 2.70053655e+00) ==> Suspected discontinuity encountered at r=1.59000141e+00 (|T^5| = 2.39404677e+00) ==> Suspected discontinuity encountered at r=1.60000141e+00 (|T^5| = 2.09292074e+00) ==> Suspected discontinuity encountered at r=1.61000141e+00 (|T^5| = 1.86561068e+00) ==> Suspected discontinuity encountered at r=1.62000141e+00 (|T^5| = 1.63420782e+00) ==> Suspected discontinuity encountered at r=1.63000141e+00 (|T^5| = 1.45747187e+00) ==> Suspected discontinuity encountered at r=1.64000141e+00 (|T^5| = 1.28063937e+00) ==> Suspected discontinuity encountered at r=1.65000141e+00 (|T^5| = 1.14213037e+00) ==> Suspected discontinuity encountered at r=1.66000141e+00 (|T^5| = 1.00455119e+00) ----------------------------------------------------------------------------------------------------- DIMER Br--Mt ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.49000246e+00 -2.56017003e+00 32 64 none Cutoff separation: 8.87335000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.69140421e-03 ** NO ** 2nd-Deriv -1.33380249e-03 ** NO ** 3rd-Deriv 1.20131711e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.24500,8.87335] at 763 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BrMt.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrMt.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrMt.dat") ==> Suspected discontinuity encountered at r=1.26500123e+00 (|T^5| = 4.16492579e+00) ==> Suspected discontinuity encountered at r=1.27500123e+00 (|T^5| = 3.58786898e+00) ==> Suspected discontinuity encountered at r=1.28500123e+00 (|T^5| = 3.09435836e+00) ==> Suspected discontinuity encountered at r=1.29500123e+00 (|T^5| = 2.67175346e+00) ==> Suspected discontinuity encountered at r=1.30500123e+00 (|T^5| = 2.30951476e+00) ==> Suspected discontinuity encountered at r=1.31500123e+00 (|T^5| = 1.99852836e+00) ==> Suspected discontinuity encountered at r=1.32500123e+00 (|T^5| = 1.73137126e+00) ==> Suspected discontinuity encountered at r=1.33500123e+00 (|T^5| = 1.50148617e+00) ==> Suspected discontinuity encountered at r=1.34500123e+00 (|T^5| = 1.30354435e+00) ==> Suspected discontinuity encountered at r=1.35500123e+00 (|T^5| = 1.13283037e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrMt.dat") ==> Suspected discontinuity encountered at r=1.26500123e+00 (|T^5| = 6.23782600e+01) ==> Suspected discontinuity encountered at r=1.27500123e+00 (|T^5| = 5.32829382e+01) ==> Suspected discontinuity encountered at r=1.28500123e+00 (|T^5| = 4.56239259e+01) ==> Suspected discontinuity encountered at r=1.29500123e+00 (|T^5| = 3.90706865e+01) ==> Suspected discontinuity encountered at r=1.30500123e+00 (|T^5| = 3.35396525e+01) ==> Suspected discontinuity encountered at r=1.31500123e+00 (|T^5| = 2.87827123e+01) ==> Suspected discontinuity encountered at r=1.32500123e+00 (|T^5| = 2.47532643e+01) ==> Suspected discontinuity encountered at r=1.33500123e+00 (|T^5| = 2.13076940e+01) ==> Suspected discontinuity encountered at r=1.34500123e+00 (|T^5| = 1.83745796e+01) ==> Suspected discontinuity encountered at r=1.35500123e+00 (|T^5| = 1.58245361e+01) ==> Suspected discontinuity encountered at r=1.36500123e+00 (|T^5| = 1.36896698e+01) ==> Suspected discontinuity encountered at r=1.37500123e+00 (|T^5| = 1.18248212e+01) ==> Suspected discontinuity encountered at r=1.38500123e+00 (|T^5| = 1.02353797e+01) ==> Suspected discontinuity encountered at r=1.39500123e+00 (|T^5| = 8.86744613e+00) ==> Suspected discontinuity encountered at r=1.40500123e+00 (|T^5| = 7.68618040e+00) ==> Suspected discontinuity encountered at r=1.41500123e+00 (|T^5| = 6.68560462e+00) ==> Suspected discontinuity encountered at r=1.42500123e+00 (|T^5| = 5.78937361e+00) ==> Suspected discontinuity encountered at r=1.43500123e+00 (|T^5| = 5.05535891e+00) ==> Suspected discontinuity encountered at r=1.44500123e+00 (|T^5| = 4.38562843e+00) ==> Suspected discontinuity encountered at r=1.45500123e+00 (|T^5| = 3.83450332e+00) ==> Suspected discontinuity encountered at r=1.46500123e+00 (|T^5| = 3.33118718e+00) ==> Suspected discontinuity encountered at r=1.47500123e+00 (|T^5| = 2.92675028e+00) ==> Suspected discontinuity encountered at r=1.48500123e+00 (|T^5| = 2.53735401e+00) ==> Suspected discontinuity encountered at r=1.49500123e+00 (|T^5| = 2.23583767e+00) ==> Suspected discontinuity encountered at r=1.50500123e+00 (|T^5| = 1.94665927e+00) ==> Suspected discontinuity encountered at r=1.51500123e+00 (|T^5| = 1.71488460e+00) ==> Suspected discontinuity encountered at r=1.52500123e+00 (|T^5| = 1.49101217e+00) ==> Suspected discontinuity encountered at r=1.53500123e+00 (|T^5| = 1.32505638e+00) ==> Suspected discontinuity encountered at r=1.54500123e+00 (|T^5| = 1.14957234e+00) ==> Suspected discontinuity encountered at r=1.55500123e+00 (|T^5| = 1.01956638e+00) ----------------------------------------------------------------------------------------------------- DIMER Br--N ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.91000387e+00 -4.37990833e+00 31 62 none Cutoff separation: 6.80646500e+00 -5.94493725e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -5.94493725e-12 yes 1st-Deriv 3.77235499e-03 ** NO ** 2nd-Deriv -3.87799357e-03 ** NO ** 3rd-Deriv 4.55490926e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [0.95500,6.80646] at 586 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BrN.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrN.dat") ==> Suspected discontinuity encountered at r=9.75001935e-01 (|T^5| = 2.22145056e+00) ==> Suspected discontinuity encountered at r=9.85001935e-01 (|T^5| = 1.84999356e+00) ==> Suspected discontinuity encountered at r=9.95001935e-01 (|T^5| = 1.54348156e+00) ==> Suspected discontinuity encountered at r=1.00500194e+00 (|T^5| = 1.29007305e+00) ==> Suspected discontinuity encountered at r=1.01500194e+00 (|T^5| = 1.08017281e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrN.dat") ==> Suspected discontinuity encountered at r=9.75001935e-01 (|T^5| = 4.08531444e+01) ==> Suspected discontinuity encountered at r=9.85001935e-01 (|T^5| = 3.36787313e+01) ==> Suspected discontinuity encountered at r=9.95001935e-01 (|T^5| = 2.78181272e+01) ==> Suspected discontinuity encountered at r=1.00500194e+00 (|T^5| = 2.30211548e+01) ==> Suspected discontinuity encountered at r=1.01500194e+00 (|T^5| = 1.90868874e+01) ==> Suspected discontinuity encountered at r=1.02500194e+00 (|T^5| = 1.58539233e+01) ==> Suspected discontinuity encountered at r=1.03500194e+00 (|T^5| = 1.31921715e+01) ==> Suspected discontinuity encountered at r=1.04500194e+00 (|T^5| = 1.09966551e+01) ==> Suspected discontinuity encountered at r=1.05500194e+00 (|T^5| = 9.18229777e+00) ==> Suspected discontinuity encountered at r=1.06500194e+00 (|T^5| = 7.68028228e+00) ==> Suspected discontinuity encountered at r=1.07500194e+00 (|T^5| = 6.43464258e+00) ==> Suspected discontinuity encountered at r=1.08500194e+00 (|T^5| = 5.39980419e+00) ==> Suspected discontinuity encountered at r=1.09500194e+00 (|T^5| = 4.53864520e+00) ==> Suspected discontinuity encountered at r=1.10500194e+00 (|T^5| = 3.82080088e+00) ==> Suspected discontinuity encountered at r=1.11500194e+00 (|T^5| = 3.22147268e+00) ==> Suspected discontinuity encountered at r=1.12500194e+00 (|T^5| = 2.72024848e+00) ==> Suspected discontinuity encountered at r=1.13500194e+00 (|T^5| = 2.30043853e+00) ==> Suspected discontinuity encountered at r=1.14500194e+00 (|T^5| = 1.94824558e+00) ==> Suspected discontinuity encountered at r=1.15500194e+00 (|T^5| = 1.65235133e+00) ==> Suspected discontinuity encountered at r=1.16500194e+00 (|T^5| = 1.40337337e+00) ==> Suspected discontinuity encountered at r=1.17500194e+00 (|T^5| = 1.19354710e+00) ==> Suspected discontinuity encountered at r=1.18500194e+00 (|T^5| = 1.01650115e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrN.dat") ==> Suspected discontinuity encountered at r=9.75001935e-01 (|T^5| = 7.92961271e+02) ==> Suspected discontinuity encountered at r=9.85001935e-01 (|T^5| = 6.47172418e+02) ==> Suspected discontinuity encountered at r=9.95001935e-01 (|T^5| = 5.29153628e+02) ==> Suspected discontinuity encountered at r=1.00500194e+00 (|T^5| = 4.33616402e+02) ==> Suspected discontinuity encountered at r=1.01500194e+00 (|T^5| = 3.55940148e+02) ==> Suspected discontinuity encountered at r=1.02500194e+00 (|T^5| = 2.92821892e+02) ==> Suspected discontinuity encountered at r=1.03500194e+00 (|T^5| = 2.41303292e+02) ==> Suspected discontinuity encountered at r=1.04500194e+00 (|T^5| = 1.99230637e+02) ==> Suspected discontinuity encountered at r=1.05500194e+00 (|T^5| = 1.64786296e+02) ==> Suspected discontinuity encountered at r=1.06500194e+00 (|T^5| = 1.36554846e+02) ==> Suspected discontinuity encountered at r=1.07500194e+00 (|T^5| = 1.13347396e+02) ==> Suspected discontinuity encountered at r=1.08500194e+00 (|T^5| = 9.42368591e+01) ==> Suspected discontinuity encountered at r=1.09500194e+00 (|T^5| = 7.85037498e+01) ==> Suspected discontinuity encountered at r=1.10500194e+00 (|T^5| = 6.54861998e+01) ==> Suspected discontinuity encountered at r=1.11500194e+00 (|T^5| = 5.47180657e+01) ==> Suspected discontinuity encountered at r=1.12500194e+00 (|T^5| = 4.58078182e+01) ==> Suspected discontinuity encountered at r=1.13500194e+00 (|T^5| = 3.83879086e+01) ==> Suspected discontinuity encountered at r=1.14500194e+00 (|T^5| = 3.22398832e+01) ==> Suspected discontinuity encountered at r=1.15500194e+00 (|T^5| = 2.70946147e+01) ==> Suspected discontinuity encountered at r=1.16500194e+00 (|T^5| = 2.28325391e+01) ==> Suspected discontinuity encountered at r=1.17500194e+00 (|T^5| = 1.92395845e+01) ==> Suspected discontinuity encountered at r=1.18500194e+00 (|T^5| = 1.62617813e+01) ==> Suspected discontinuity encountered at r=1.19500194e+00 (|T^5| = 1.37394783e+01) ==> Suspected discontinuity encountered at r=1.20500194e+00 (|T^5| = 1.16483206e+01) ==> Suspected discontinuity encountered at r=1.21500194e+00 (|T^5| = 9.86910900e+00) ==> Suspected discontinuity encountered at r=1.22500194e+00 (|T^5| = 8.38551624e+00) ==> Suspected discontinuity encountered at r=1.23500194e+00 (|T^5| = 7.12868537e+00) ==> Suspected discontinuity encountered at r=1.24500194e+00 (|T^5| = 6.07083885e+00) ==> Suspected discontinuity encountered at r=1.25500194e+00 (|T^5| = 5.17242152e+00) ==> Suspected discontinuity encountered at r=1.26500194e+00 (|T^5| = 4.41800300e+00) ==> Suspected discontinuity encountered at r=1.27500194e+00 (|T^5| = 3.77500317e+00) ==> Suspected discontinuity encountered at r=1.28500194e+00 (|T^5| = 3.22774966e+00) ==> Suspected discontinuity encountered at r=1.29500194e+00 (|T^5| = 2.77013366e+00) ==> Suspected discontinuity encountered at r=1.30500194e+00 (|T^5| = 2.37046869e+00) ==> Suspected discontinuity encountered at r=1.31500194e+00 (|T^5| = 2.03929639e+00) ==> Suspected discontinuity encountered at r=1.32500194e+00 (|T^5| = 1.75209644e+00) ==> Suspected discontinuity encountered at r=1.33500194e+00 (|T^5| = 1.50706617e+00) ==> Suspected discontinuity encountered at r=1.34500194e+00 (|T^5| = 1.29949364e+00) ==> Suspected discontinuity encountered at r=1.35500194e+00 (|T^5| = 1.12080426e+00) ==> Suspected discontinuity encountered at r=6.77500194e+00 (|T^5| = 7.63417818e+01) ----------------------------------------------------------------------------------------------------- DIMER Br--Na ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.85999963e+00 -1.20375172e+00 34 69 none Cutoff separation: 1.01918650e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 6.92389222e-04 ** NO ** 2nd-Deriv -4.75377625e-04 ** NO ** 3rd-Deriv 3.72718932e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.43000,10.19187] at 877 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BrNa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrNa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrNa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrNa.dat") ==> Suspected discontinuity encountered at r=1.44999982e+00 (|T^5| = 1.01981687e+01) ==> Suspected discontinuity encountered at r=1.45999982e+00 (|T^5| = 8.84344681e+00) ==> Suspected discontinuity encountered at r=1.46999982e+00 (|T^5| = 7.75754229e+00) ==> Suspected discontinuity encountered at r=1.47999982e+00 (|T^5| = 6.76039086e+00) ==> Suspected discontinuity encountered at r=1.48999982e+00 (|T^5| = 5.90094177e+00) ==> Suspected discontinuity encountered at r=1.49999982e+00 (|T^5| = 5.18623339e+00) ==> Suspected discontinuity encountered at r=1.50999982e+00 (|T^5| = 4.52450230e+00) ==> Suspected discontinuity encountered at r=1.51999982e+00 (|T^5| = 3.97332861e+00) ==> Suspected discontinuity encountered at r=1.52999982e+00 (|T^5| = 3.48704052e+00) ==> Suspected discontinuity encountered at r=1.53999982e+00 (|T^5| = 3.05984867e+00) ==> Suspected discontinuity encountered at r=1.54999982e+00 (|T^5| = 2.69000447e+00) ==> Suspected discontinuity encountered at r=1.55999982e+00 (|T^5| = 2.36596622e+00) ==> Suspected discontinuity encountered at r=1.56999982e+00 (|T^5| = 2.07909500e+00) ==> Suspected discontinuity encountered at r=1.57999982e+00 (|T^5| = 1.84449331e+00) ==> Suspected discontinuity encountered at r=1.58999982e+00 (|T^5| = 1.60816846e+00) ==> Suspected discontinuity encountered at r=1.59999982e+00 (|T^5| = 1.43308744e+00) ==> Suspected discontinuity encountered at r=1.60999982e+00 (|T^5| = 1.26051195e+00) ==> Suspected discontinuity encountered at r=1.61999982e+00 (|T^5| = 1.11214163e+00) ==> Suspected discontinuity encountered at r=1.01599998e+01 (|T^5| = 1.10082556e+01) ----------------------------------------------------------------------------------------------------- DIMER Br--Nb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.84000297e+00 -3.22196817e+00 34 68 none Cutoff separation: 1.01206150e+01 -9.21501113e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -9.21501113e-12 yes 1st-Deriv 1.86628959e-03 ** NO ** 2nd-Deriv -1.29029281e-03 ** NO ** 3rd-Deriv 1.01923800e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.42000,10.12061] at 871 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BrNb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrNb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrNb.dat") ==> Suspected discontinuity encountered at r=1.44000148e+00 (|T^5| = 2.18364221e+00) ==> Suspected discontinuity encountered at r=1.45000148e+00 (|T^5| = 1.91534946e+00) ==> Suspected discontinuity encountered at r=1.46000148e+00 (|T^5| = 1.68140014e+00) ==> Suspected discontinuity encountered at r=1.47000148e+00 (|T^5| = 1.47750598e+00) ==> Suspected discontinuity encountered at r=1.48000148e+00 (|T^5| = 1.29926866e+00) ==> Suspected discontinuity encountered at r=1.49000148e+00 (|T^5| = 1.14372051e+00) ==> Suspected discontinuity encountered at r=1.50000148e+00 (|T^5| = 1.00746638e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrNb.dat") ==> Suspected discontinuity encountered at r=1.44000148e+00 (|T^5| = 2.87747696e+01) ==> Suspected discontinuity encountered at r=1.45000148e+00 (|T^5| = 2.50015240e+01) ==> Suspected discontinuity encountered at r=1.46000148e+00 (|T^5| = 2.18555359e+01) ==> Suspected discontinuity encountered at r=1.47000148e+00 (|T^5| = 1.90102841e+01) ==> Suspected discontinuity encountered at r=1.48000148e+00 (|T^5| = 1.66624399e+01) ==> Suspected discontinuity encountered at r=1.49000148e+00 (|T^5| = 1.45250016e+01) ==> Suspected discontinuity encountered at r=1.50000148e+00 (|T^5| = 1.27526184e+01) ==> Suspected discontinuity encountered at r=1.51000148e+00 (|T^5| = 1.11222235e+01) ==> Suspected discontinuity encountered at r=1.52000148e+00 (|T^5| = 9.78913709e+00) ==> Suspected discontinuity encountered at r=1.53000148e+00 (|T^5| = 8.58003714e+00) ==> Suspected discontinuity encountered at r=1.54000148e+00 (|T^5| = 7.51091550e+00) ==> Suspected discontinuity encountered at r=1.55000148e+00 (|T^5| = 6.64094474e+00) ==> Suspected discontinuity encountered at r=1.56000148e+00 (|T^5| = 5.79952984e+00) ==> Suspected discontinuity encountered at r=1.57000148e+00 (|T^5| = 5.14017301e+00) ==> Suspected discontinuity encountered at r=1.58000148e+00 (|T^5| = 4.51359552e+00) ==> Suspected discontinuity encountered at r=1.59000148e+00 (|T^5| = 3.96495568e+00) ==> Suspected discontinuity encountered at r=1.60000148e+00 (|T^5| = 3.53218149e+00) ==> Suspected discontinuity encountered at r=1.61000148e+00 (|T^5| = 3.09773734e+00) ==> Suspected discontinuity encountered at r=1.62000148e+00 (|T^5| = 2.73235138e+00) ==> Suspected discontinuity encountered at r=1.63000148e+00 (|T^5| = 2.43418711e+00) ==> Suspected discontinuity encountered at r=1.64000148e+00 (|T^5| = 2.14386032e+00) ==> Suspected discontinuity encountered at r=1.65000148e+00 (|T^5| = 1.89788347e+00) ==> Suspected discontinuity encountered at r=1.66000148e+00 (|T^5| = 1.69098878e+00) ==> Suspected discontinuity encountered at r=1.67000148e+00 (|T^5| = 1.48826669e+00) ==> Suspected discontinuity encountered at r=1.68000148e+00 (|T^5| = 1.33287941e+00) ==> Suspected discontinuity encountered at r=1.69000148e+00 (|T^5| = 1.17402743e+00) ==> Suspected discontinuity encountered at r=1.70000148e+00 (|T^5| = 1.04552150e+00) ==> Suspected discontinuity encountered at r=1.00900015e+01 (|T^5| = 9.79777092e+00) ----------------------------------------------------------------------------------------------------- DIMER Br--Nd ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.21000013e+00 -1.26964010e+00 34 68 none Cutoff separation: 1.14391650e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 6.50644796e-04 ** NO ** 2nd-Deriv -3.97987111e-04 ** NO ** 3rd-Deriv 2.78086068e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.60500,11.43917] at 984 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BrNd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrNd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrNd.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrNd.dat") ==> Suspected discontinuity encountered at r=1.62500007e+00 (|T^5| = 4.40426399e+00) ==> Suspected discontinuity encountered at r=1.63500007e+00 (|T^5| = 3.91299262e+00) ==> Suspected discontinuity encountered at r=1.64500007e+00 (|T^5| = 3.46832516e+00) ==> Suspected discontinuity encountered at r=1.65500007e+00 (|T^5| = 3.06875590e+00) ==> Suspected discontinuity encountered at r=1.66500007e+00 (|T^5| = 2.71445366e+00) ==> Suspected discontinuity encountered at r=1.67500007e+00 (|T^5| = 2.41458011e+00) ==> Suspected discontinuity encountered at r=1.68500007e+00 (|T^5| = 2.15311449e+00) ==> Suspected discontinuity encountered at r=1.69500007e+00 (|T^5| = 1.88299621e+00) ==> Suspected discontinuity encountered at r=1.70500007e+00 (|T^5| = 1.73525420e+00) ==> Suspected discontinuity encountered at r=1.71500007e+00 (|T^5| = 1.47163715e+00) ==> Suspected discontinuity encountered at r=1.72500007e+00 (|T^5| = 1.35963139e+00) ==> Suspected discontinuity encountered at r=1.73500007e+00 (|T^5| = 1.18173273e+00) ==> Suspected discontinuity encountered at r=1.74500007e+00 (|T^5| = 1.08018404e+00) ----------------------------------------------------------------------------------------------------- DIMER Br--Ne ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.78000032e+00 -8.46939058e-02 30 60 none Cutoff separation: 6.34320000e+00 -3.84658817e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -3.84658817e-13 yes 1st-Deriv 7.82721318e-05 ** NO ** 2nd-Deriv -8.63405691e-05 ** NO ** 3rd-Deriv 1.08818005e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [0.89000,6.34320] at 546 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BrNe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrNe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrNe.dat") ==> Suspected discontinuity encountered at r=9.10000159e-01 (|T^5| = 1.25048133e+00) ==> Suspected discontinuity encountered at r=9.20000159e-01 (|T^5| = 1.01688070e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrNe.dat") ==> Suspected discontinuity encountered at r=9.10000159e-01 (|T^5| = 2.60015461e+01) ==> Suspected discontinuity encountered at r=9.20000159e-01 (|T^5| = 2.09157205e+01) ==> Suspected discontinuity encountered at r=9.30000159e-01 (|T^5| = 1.68623298e+01) ==> Suspected discontinuity encountered at r=9.40000159e-01 (|T^5| = 1.36289891e+01) ==> Suspected discontinuity encountered at r=9.50000159e-01 (|T^5| = 1.10374187e+01) ==> Suspected discontinuity encountered at r=9.60000159e-01 (|T^5| = 8.96007892e+00) ==> Suspected discontinuity encountered at r=9.70000159e-01 (|T^5| = 7.28865593e+00) ==> Suspected discontinuity encountered at r=9.80000159e-01 (|T^5| = 5.94170474e+00) ==> Suspected discontinuity encountered at r=9.90000159e-01 (|T^5| = 4.85337082e+00) ==> Suspected discontinuity encountered at r=1.00000016e+00 (|T^5| = 3.97302193e+00) ==> Suspected discontinuity encountered at r=1.01000016e+00 (|T^5| = 3.25839731e+00) ==> Suspected discontinuity encountered at r=1.02000016e+00 (|T^5| = 2.67753282e+00) ==> Suspected discontinuity encountered at r=1.03000016e+00 (|T^5| = 2.20432151e+00) ==> Suspected discontinuity encountered at r=1.04000016e+00 (|T^5| = 1.81862948e+00) ==> Suspected discontinuity encountered at r=1.05000016e+00 (|T^5| = 1.50245011e+00) ==> Suspected discontinuity encountered at r=1.06000016e+00 (|T^5| = 1.24409568e+00) ==> Suspected discontinuity encountered at r=1.07000016e+00 (|T^5| = 1.03167587e+00) ----------------------------------------------------------------------------------------------------- DIMER Br--Nh ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.55999919e+00 -1.01069526e+00 32 64 none Cutoff separation: 9.12280500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 6.49462044e-04 ** NO ** 2nd-Deriv -4.98131389e-04 ** NO ** 3rd-Deriv 4.36458758e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.28000,9.12281] at 785 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BrNh.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrNh.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrNh.dat") ==> Suspected discontinuity encountered at r=1.29999960e+00 (|T^5| = 1.36777241e+00) ==> Suspected discontinuity encountered at r=1.30999960e+00 (|T^5| = 1.18294444e+00) ==> Suspected discontinuity encountered at r=1.31999960e+00 (|T^5| = 1.02426581e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrNh.dat") ==> Suspected discontinuity encountered at r=1.29999960e+00 (|T^5| = 1.99311979e+01) ==> Suspected discontinuity encountered at r=1.30999960e+00 (|T^5| = 1.71055438e+01) ==> Suspected discontinuity encountered at r=1.31999960e+00 (|T^5| = 1.47032363e+01) ==> Suspected discontinuity encountered at r=1.32999960e+00 (|T^5| = 1.26388275e+01) ==> Suspected discontinuity encountered at r=1.33999960e+00 (|T^5| = 1.08981793e+01) ==> Suspected discontinuity encountered at r=1.34999960e+00 (|T^5| = 9.38491877e+00) ==> Suspected discontinuity encountered at r=1.35999960e+00 (|T^5| = 8.10644144e+00) ==> Suspected discontinuity encountered at r=1.36999960e+00 (|T^5| = 7.01020839e+00) ==> Suspected discontinuity encountered at r=1.37999960e+00 (|T^5| = 6.04860259e+00) ==> Suspected discontinuity encountered at r=1.38999960e+00 (|T^5| = 5.25164981e+00) ==> Suspected discontinuity encountered at r=1.39999960e+00 (|T^5| = 4.54602212e+00) ==> Suspected discontinuity encountered at r=1.40999960e+00 (|T^5| = 3.94428240e+00) ==> Suspected discontinuity encountered at r=1.41999960e+00 (|T^5| = 3.42749151e+00) ==> Suspected discontinuity encountered at r=1.42999960e+00 (|T^5| = 2.97896488e+00) ==> Suspected discontinuity encountered at r=1.43999960e+00 (|T^5| = 2.59290390e+00) ==> Suspected discontinuity encountered at r=1.44999960e+00 (|T^5| = 2.25598591e+00) ==> Suspected discontinuity encountered at r=1.45999960e+00 (|T^5| = 1.97152769e+00) ==> Suspected discontinuity encountered at r=1.46999960e+00 (|T^5| = 1.71762720e+00) ==> Suspected discontinuity encountered at r=1.47999960e+00 (|T^5| = 1.49907864e+00) ==> Suspected discontinuity encountered at r=1.48999960e+00 (|T^5| = 1.31641920e+00) ==> Suspected discontinuity encountered at r=1.49999960e+00 (|T^5| = 1.14276846e+00) ==> Suspected discontinuity encountered at r=1.50999960e+00 (|T^5| = 1.01084997e+00) ==> Suspected discontinuity encountered at r=9.08999960e+00 (|T^5| = 9.41756539e+00) ----------------------------------------------------------------------------------------------------- DIMER Br--Ni ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.44000239e+00 -2.02051793e+00 32 64 none Cutoff separation: 8.69517500e+00 -9.37752914e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -9.37752914e-13 yes 1st-Deriv 1.36222638e-03 ** NO ** 2nd-Deriv -1.09619321e-03 ** NO ** 3rd-Deriv 1.00786654e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.22000,8.69517] at 748 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BrNi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrNi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrNi.dat") ==> Suspected discontinuity encountered at r=1.24000119e+00 (|T^5| = 3.76034889e+00) ==> Suspected discontinuity encountered at r=1.25000119e+00 (|T^5| = 3.22965025e+00) ==> Suspected discontinuity encountered at r=1.26000119e+00 (|T^5| = 2.77727349e+00) ==> Suspected discontinuity encountered at r=1.27000119e+00 (|T^5| = 2.39102019e+00) ==> Suspected discontinuity encountered at r=1.28000119e+00 (|T^5| = 2.06097002e+00) ==> Suspected discontinuity encountered at r=1.29000119e+00 (|T^5| = 1.77847232e+00) ==> Suspected discontinuity encountered at r=1.30000119e+00 (|T^5| = 1.53643866e+00) ==> Suspected discontinuity encountered at r=1.31000119e+00 (|T^5| = 1.32886362e+00) ==> Suspected discontinuity encountered at r=1.32000119e+00 (|T^5| = 1.15055066e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrNi.dat") ==> Suspected discontinuity encountered at r=1.24000119e+00 (|T^5| = 5.74422315e+01) ==> Suspected discontinuity encountered at r=1.25000119e+00 (|T^5| = 4.89280375e+01) ==> Suspected discontinuity encountered at r=1.26000119e+00 (|T^5| = 4.17615942e+01) ==> Suspected discontinuity encountered at r=1.27000119e+00 (|T^5| = 3.56531795e+01) ==> Suspected discontinuity encountered at r=1.28000119e+00 (|T^5| = 3.04955598e+01) ==> Suspected discontinuity encountered at r=1.29000119e+00 (|T^5| = 2.61261267e+01) ==> Suspected discontinuity encountered at r=1.30000119e+00 (|T^5| = 2.23854847e+01) ==> Suspected discontinuity encountered at r=1.31000119e+00 (|T^5| = 1.92144449e+01) ==> Suspected discontinuity encountered at r=1.32000119e+00 (|T^5| = 1.65201047e+01) ==> Suspected discontinuity encountered at r=1.33000119e+00 (|T^5| = 1.41981982e+01) ==> Suspected discontinuity encountered at r=1.34000119e+00 (|T^5| = 1.22398920e+01) ==> Suspected discontinuity encountered at r=1.35000119e+00 (|T^5| = 1.05495103e+01) ==> Suspected discontinuity encountered at r=1.36000119e+00 (|T^5| = 9.10367846e+00) ==> Suspected discontinuity encountered at r=1.37000119e+00 (|T^5| = 7.86709008e+00) ==> Suspected discontinuity encountered at r=1.38000119e+00 (|T^5| = 6.80883243e+00) ==> Suspected discontinuity encountered at r=1.39000119e+00 (|T^5| = 5.89041316e+00) ==> Suspected discontinuity encountered at r=1.40000119e+00 (|T^5| = 5.10597583e+00) ==> Suspected discontinuity encountered at r=1.41000119e+00 (|T^5| = 4.43541847e+00) ==> Suspected discontinuity encountered at r=1.42000119e+00 (|T^5| = 3.84754959e+00) ==> Suspected discontinuity encountered at r=1.43000119e+00 (|T^5| = 3.34570566e+00) ==> Suspected discontinuity encountered at r=1.44000119e+00 (|T^5| = 2.91227748e+00) ==> Suspected discontinuity encountered at r=1.45000119e+00 (|T^5| = 2.53700070e+00) ==> Suspected discontinuity encountered at r=1.46000119e+00 (|T^5| = 2.21125259e+00) ==> Suspected discontinuity encountered at r=1.47000119e+00 (|T^5| = 1.92958149e+00) ==> Suspected discontinuity encountered at r=1.48000119e+00 (|T^5| = 1.68616625e+00) ==> Suspected discontinuity encountered at r=1.49000119e+00 (|T^5| = 1.47425590e+00) ==> Suspected discontinuity encountered at r=1.50000119e+00 (|T^5| = 1.28956163e+00) ==> Suspected discontinuity encountered at r=1.51000119e+00 (|T^5| = 1.12820083e+00) ----------------------------------------------------------------------------------------------------- DIMER Br--No ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.95999977e+00 -4.80437299e-01 34 68 none Cutoff separation: 1.05482650e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.67000792e-04 ** NO ** 2nd-Deriv -1.77116692e-04 ** NO ** 3rd-Deriv 1.34137387e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.48000,10.54827] at 907 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BrNo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrNo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrNo.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrNo.dat") ==> Suspected discontinuity encountered at r=1.49999988e+00 (|T^5| = 3.11597623e+00) ==> Suspected discontinuity encountered at r=1.50999988e+00 (|T^5| = 2.73521483e+00) ==> Suspected discontinuity encountered at r=1.51999988e+00 (|T^5| = 2.39157189e+00) ==> Suspected discontinuity encountered at r=1.52999988e+00 (|T^5| = 2.10658111e+00) ==> Suspected discontinuity encountered at r=1.53999988e+00 (|T^5| = 1.83809738e+00) ==> Suspected discontinuity encountered at r=1.54999988e+00 (|T^5| = 1.62924651e+00) ==> Suspected discontinuity encountered at r=1.55999988e+00 (|T^5| = 1.42209971e+00) ==> Suspected discontinuity encountered at r=1.56999988e+00 (|T^5| = 1.25700492e+00) ==> Suspected discontinuity encountered at r=1.57999988e+00 (|T^5| = 1.10665875e+00) ----------------------------------------------------------------------------------------------------- DIMER Br--Np ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.10000446e+00 -2.39531082e+00 34 68 none Cutoff separation: 1.10471650e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.27108082e-03 ** NO ** 2nd-Deriv -8.05091128e-04 ** NO ** 3rd-Deriv 5.82468531e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.55000,11.04717] at 950 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BrNp.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrNp.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrNp.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrNp.dat") ==> Suspected discontinuity encountered at r=1.57000223e+00 (|T^5| = 1.09091116e+01) ==> Suspected discontinuity encountered at r=1.58000223e+00 (|T^5| = 9.61976795e+00) ==> Suspected discontinuity encountered at r=1.59000223e+00 (|T^5| = 8.46283691e+00) ==> Suspected discontinuity encountered at r=1.60000223e+00 (|T^5| = 7.47154653e+00) ==> Suspected discontinuity encountered at r=1.61000223e+00 (|T^5| = 6.60268136e+00) ==> Suspected discontinuity encountered at r=1.62000223e+00 (|T^5| = 5.84844673e+00) ==> Suspected discontinuity encountered at r=1.63000223e+00 (|T^5| = 5.13236213e+00) ==> Suspected discontinuity encountered at r=1.64000223e+00 (|T^5| = 4.59402192e+00) ==> Suspected discontinuity encountered at r=1.65000223e+00 (|T^5| = 4.03159913e+00) ==> Suspected discontinuity encountered at r=1.66000223e+00 (|T^5| = 3.59283899e+00) ==> Suspected discontinuity encountered at r=1.67000223e+00 (|T^5| = 3.17323945e+00) ==> Suspected discontinuity encountered at r=1.68000223e+00 (|T^5| = 2.83315963e+00) ==> Suspected discontinuity encountered at r=1.69000223e+00 (|T^5| = 2.50133781e+00) ==> Suspected discontinuity encountered at r=1.70000223e+00 (|T^5| = 2.22677423e+00) ==> Suspected discontinuity encountered at r=1.71000223e+00 (|T^5| = 2.01749473e+00) ==> Suspected discontinuity encountered at r=1.72000223e+00 (|T^5| = 1.72222990e+00) ==> Suspected discontinuity encountered at r=1.73000223e+00 (|T^5| = 1.58688932e+00) ==> Suspected discontinuity encountered at r=1.74000223e+00 (|T^5| = 1.41260282e+00) ==> Suspected discontinuity encountered at r=1.75000223e+00 (|T^5| = 1.23923169e+00) ==> Suspected discontinuity encountered at r=1.76000223e+00 (|T^5| = 1.11712238e+00) ==> Suspected discontinuity encountered at r=1.77000223e+00 (|T^5| = 1.00565514e+00) ----------------------------------------------------------------------------------------------------- DIMER Br--O ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.86000380e+00 -3.17532024e+00 30 60 none Cutoff separation: 6.62829000e+00 -1.36249519e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.36249519e-12 yes 1st-Deriv 2.80836381e-03 ** NO ** 2nd-Deriv -2.96461303e-03 ** NO ** 3rd-Deriv 3.57569736e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [0.93000,6.62829] at 570 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BrO.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrO.dat") ==> Suspected discontinuity encountered at r=9.50001900e-01 (|T^5| = 1.86591933e+00) ==> Suspected discontinuity encountered at r=9.60001900e-01 (|T^5| = 1.54651177e+00) ==> Suspected discontinuity encountered at r=9.70001900e-01 (|T^5| = 1.28426078e+00) ==> Suspected discontinuity encountered at r=9.80001900e-01 (|T^5| = 1.06850249e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrO.dat") ==> Suspected discontinuity encountered at r=9.50001900e-01 (|T^5| = 3.52146893e+01) ==> Suspected discontinuity encountered at r=9.60001900e-01 (|T^5| = 2.88845222e+01) ==> Suspected discontinuity encountered at r=9.70001900e-01 (|T^5| = 2.37407518e+01) ==> Suspected discontinuity encountered at r=9.80001900e-01 (|T^5| = 1.95520443e+01) ==> Suspected discontinuity encountered at r=9.90001900e-01 (|T^5| = 1.61339469e+01) ==> Suspected discontinuity encountered at r=1.00000190e+00 (|T^5| = 1.33390458e+01) ==> Suspected discontinuity encountered at r=1.01000190e+00 (|T^5| = 1.10490384e+01) ==> Suspected discontinuity encountered at r=1.02000190e+00 (|T^5| = 9.16910039e+00) ==> Suspected discontinuity encountered at r=1.03000190e+00 (|T^5| = 7.62279221e+00) ==> Suspected discontinuity encountered at r=1.04000190e+00 (|T^5| = 6.34851131e+00) ==> Suspected discontinuity encountered at r=1.05000190e+00 (|T^5| = 5.29645399e+00) ==> Suspected discontinuity encountered at r=1.06000190e+00 (|T^5| = 4.42628577e+00) ==> Suspected discontinuity encountered at r=1.07000190e+00 (|T^5| = 3.70528028e+00) ==> Suspected discontinuity encountered at r=1.08000190e+00 (|T^5| = 3.10682094e+00) ==> Suspected discontinuity encountered at r=1.09000190e+00 (|T^5| = 2.60922851e+00) ==> Suspected discontinuity encountered at r=1.10000190e+00 (|T^5| = 2.19479140e+00) ==> Suspected discontinuity encountered at r=1.11000190e+00 (|T^5| = 1.84906840e+00) ==> Suspected discontinuity encountered at r=1.12000190e+00 (|T^5| = 1.56016783e+00) ==> Suspected discontinuity encountered at r=1.13000190e+00 (|T^5| = 1.31838984e+00) ==> Suspected discontinuity encountered at r=1.14000190e+00 (|T^5| = 1.11571679e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrO.dat") ==> Suspected discontinuity encountered at r=9.50001900e-01 (|T^5| = 7.01462259e+02) ==> Suspected discontinuity encountered at r=9.60001900e-01 (|T^5| = 5.69411657e+02) ==> Suspected discontinuity encountered at r=9.70001900e-01 (|T^5| = 4.63219532e+02) ==> Suspected discontinuity encountered at r=9.80001900e-01 (|T^5| = 3.77623400e+02) ==> Suspected discontinuity encountered at r=9.90001900e-01 (|T^5| = 3.08458111e+02) ==> Suspected discontinuity encountered at r=1.00000190e+00 (|T^5| = 2.52519131e+02) ==> Suspected discontinuity encountered at r=1.01000190e+00 (|T^5| = 2.07072739e+02) ==> Suspected discontinuity encountered at r=1.02000190e+00 (|T^5| = 1.70184256e+02) ==> Suspected discontinuity encountered at r=1.03000190e+00 (|T^5| = 1.40122645e+02) ==> Suspected discontinuity encountered at r=1.04000190e+00 (|T^5| = 1.15560873e+02) ==> Suspected discontinuity encountered at r=1.05000190e+00 (|T^5| = 9.55301047e+01) ==> Suspected discontinuity encountered at r=1.06000190e+00 (|T^5| = 7.90573509e+01) ==> Suspected discontinuity encountered at r=1.07000190e+00 (|T^5| = 6.55859649e+01) ==> Suspected discontinuity encountered at r=1.08000190e+00 (|T^5| = 5.44720045e+01) ==> Suspected discontinuity encountered at r=1.09000190e+00 (|T^5| = 4.53398627e+01) ==> Suspected discontinuity encountered at r=1.10000190e+00 (|T^5| = 3.77941324e+01) ==> Suspected discontinuity encountered at r=1.11000190e+00 (|T^5| = 3.15478199e+01) ==> Suspected discontinuity encountered at r=1.12000190e+00 (|T^5| = 2.63956357e+01) ==> Suspected discontinuity encountered at r=1.13000190e+00 (|T^5| = 2.20959825e+01) ==> Suspected discontinuity encountered at r=1.14000190e+00 (|T^5| = 1.85468562e+01) ==> Suspected discontinuity encountered at r=1.15000190e+00 (|T^5| = 1.55771732e+01) ==> Suspected discontinuity encountered at r=1.16000190e+00 (|T^5| = 1.31080760e+01) ==> Suspected discontinuity encountered at r=1.17000190e+00 (|T^5| = 1.10486782e+01) ==> Suspected discontinuity encountered at r=1.18000190e+00 (|T^5| = 9.32158170e+00) ==> Suspected discontinuity encountered at r=1.19000190e+00 (|T^5| = 7.87767247e+00) ==> Suspected discontinuity encountered at r=1.20000190e+00 (|T^5| = 6.66815619e+00) ==> Suspected discontinuity encountered at r=1.21000190e+00 (|T^5| = 5.65028435e+00) ==> Suspected discontinuity encountered at r=1.22000190e+00 (|T^5| = 4.79590094e+00) ==> Suspected discontinuity encountered at r=1.23000190e+00 (|T^5| = 4.07177764e+00) ==> Suspected discontinuity encountered at r=1.24000190e+00 (|T^5| = 3.46903814e+00) ==> Suspected discontinuity encountered at r=1.25000190e+00 (|T^5| = 2.95278096e+00) ==> Suspected discontinuity encountered at r=1.26000190e+00 (|T^5| = 2.51863374e+00) ==> Suspected discontinuity encountered at r=1.27000190e+00 (|T^5| = 2.15246065e+00) ==> Suspected discontinuity encountered at r=1.28000190e+00 (|T^5| = 1.83923912e+00) ==> Suspected discontinuity encountered at r=1.29000190e+00 (|T^5| = 1.57572161e+00) ==> Suspected discontinuity encountered at r=1.30000190e+00 (|T^5| = 1.35029545e+00) ==> Suspected discontinuity encountered at r=1.31000190e+00 (|T^5| = 1.15873861e+00) ----------------------------------------------------------------------------------------------------- DIMER Br--Og ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.77000062e+00 -1.95079196e-01 32 64 none Cutoff separation: 9.87116499e+00 -1.02985700e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.02985700e-12 yes 1st-Deriv 1.15852292e-04 ** NO ** 2nd-Deriv -8.21206481e-05 ** NO ** 3rd-Deriv 6.65086613e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.38500,9.87116] at 849 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BrOg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrOg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrOg.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrOg.dat") ==> Suspected discontinuity encountered at r=1.40500031e+00 (|T^5| = 2.10937749e+00) ==> Suspected discontinuity encountered at r=1.41500031e+00 (|T^5| = 1.82619949e+00) ==> Suspected discontinuity encountered at r=1.42500031e+00 (|T^5| = 1.58898647e+00) ==> Suspected discontinuity encountered at r=1.43500031e+00 (|T^5| = 1.38279608e+00) ==> Suspected discontinuity encountered at r=1.44500031e+00 (|T^5| = 1.20230157e+00) ==> Suspected discontinuity encountered at r=1.45500031e+00 (|T^5| = 1.04945248e+00) ----------------------------------------------------------------------------------------------------- DIMER Br--Os ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.64000267e+00 -2.89542323e+00 32 64 none Cutoff separation: 9.40791500e+00 -1.03658922e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.03658922e-12 yes 1st-Deriv 1.80417191e-03 ** NO ** 2nd-Deriv -1.34183984e-03 ** NO ** 3rd-Deriv 1.14025384e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.32000,9.40791] at 809 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BrOs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrOs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrOs.dat") ==> Suspected discontinuity encountered at r=1.34000134e+00 (|T^5| = 3.19316435e+00) ==> Suspected discontinuity encountered at r=1.35000134e+00 (|T^5| = 2.77367053e+00) ==> Suspected discontinuity encountered at r=1.36000134e+00 (|T^5| = 2.41177956e+00) ==> Suspected discontinuity encountered at r=1.37000134e+00 (|T^5| = 2.09920199e+00) ==> Suspected discontinuity encountered at r=1.38000134e+00 (|T^5| = 1.82904569e+00) ==> Suspected discontinuity encountered at r=1.39000134e+00 (|T^5| = 1.59515578e+00) ==> Suspected discontinuity encountered at r=1.40000134e+00 (|T^5| = 1.39261344e+00) ==> Suspected discontinuity encountered at r=1.41000134e+00 (|T^5| = 1.21688223e+00) ==> Suspected discontinuity encountered at r=1.42000134e+00 (|T^5| = 1.06439802e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrOs.dat") ==> Suspected discontinuity encountered at r=1.34000134e+00 (|T^5| = 4.51271243e+01) ==> Suspected discontinuity encountered at r=1.35000134e+00 (|T^5| = 3.89134049e+01) ==> Suspected discontinuity encountered at r=1.36000134e+00 (|T^5| = 3.36084632e+01) ==> Suspected discontinuity encountered at r=1.37000134e+00 (|T^5| = 2.90292050e+01) ==> Suspected discontinuity encountered at r=1.38000134e+00 (|T^5| = 2.50998805e+01) ==> Suspected discontinuity encountered at r=1.39000134e+00 (|T^5| = 2.17671251e+01) ==> Suspected discontinuity encountered at r=1.40000134e+00 (|T^5| = 1.88118734e+01) ==> Suspected discontinuity encountered at r=1.41000134e+00 (|T^5| = 1.63907961e+01) ==> Suspected discontinuity encountered at r=1.42000134e+00 (|T^5| = 1.41775966e+01) ==> Suspected discontinuity encountered at r=1.43000134e+00 (|T^5| = 1.23612255e+01) ==> Suspected discontinuity encountered at r=1.44000134e+00 (|T^5| = 1.07362499e+01) ==> Suspected discontinuity encountered at r=1.45000134e+00 (|T^5| = 9.36867019e+00) ==> Suspected discontinuity encountered at r=1.46000134e+00 (|T^5| = 8.16182307e+00) ==> Suspected discontinuity encountered at r=1.47000134e+00 (|T^5| = 7.11710089e+00) ==> Suspected discontinuity encountered at r=1.48000134e+00 (|T^5| = 6.22334591e+00) ==> Suspected discontinuity encountered at r=1.49000134e+00 (|T^5| = 5.44197557e+00) ==> Suspected discontinuity encountered at r=1.50000134e+00 (|T^5| = 4.76073116e+00) ==> Suspected discontinuity encountered at r=1.51000134e+00 (|T^5| = 4.16469405e+00) ==> Suspected discontinuity encountered at r=1.52000134e+00 (|T^5| = 3.65804493e+00) ==> Suspected discontinuity encountered at r=1.53000134e+00 (|T^5| = 3.20866944e+00) ==> Suspected discontinuity encountered at r=1.54000134e+00 (|T^5| = 2.81127552e+00) ==> Suspected discontinuity encountered at r=1.55000134e+00 (|T^5| = 2.47586558e+00) ==> Suspected discontinuity encountered at r=1.56000134e+00 (|T^5| = 2.18101925e+00) ==> Suspected discontinuity encountered at r=1.57000134e+00 (|T^5| = 1.91079444e+00) ==> Suspected discontinuity encountered at r=1.58000134e+00 (|T^5| = 1.69097317e+00) ==> Suspected discontinuity encountered at r=1.59000134e+00 (|T^5| = 1.48771678e+00) ==> Suspected discontinuity encountered at r=1.60000134e+00 (|T^5| = 1.31389286e+00) ==> Suspected discontinuity encountered at r=1.61000134e+00 (|T^5| = 1.15948050e+00) ==> Suspected discontinuity encountered at r=1.62000134e+00 (|T^5| = 1.02461384e+00) ----------------------------------------------------------------------------------------------------- DIMER Br--P ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.26999990e+00 -3.14545809e+00 31 62 none Cutoff separation: 8.08936000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.27946605e-03 ** NO ** 2nd-Deriv -1.97167856e-03 ** NO ** 3rd-Deriv 1.94839354e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.13500,8.08936] at 696 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BrP.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrP.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrP.dat") ==> Suspected discontinuity encountered at r=1.15499995e+00 (|T^5| = 9.43912770e+00) ==> Suspected discontinuity encountered at r=1.16499995e+00 (|T^5| = 8.01753655e+00) ==> Suspected discontinuity encountered at r=1.17499995e+00 (|T^5| = 6.81942189e+00) ==> Suspected discontinuity encountered at r=1.18499995e+00 (|T^5| = 5.80834027e+00) ==> Suspected discontinuity encountered at r=1.19499995e+00 (|T^5| = 4.95377662e+00) ==> Suspected discontinuity encountered at r=1.20499995e+00 (|T^5| = 4.23051430e+00) ==> Suspected discontinuity encountered at r=1.21499995e+00 (|T^5| = 3.61757429e+00) ==> Suspected discontinuity encountered at r=1.22499995e+00 (|T^5| = 3.09734666e+00) ==> Suspected discontinuity encountered at r=1.23499995e+00 (|T^5| = 2.65531526e+00) ==> Suspected discontinuity encountered at r=1.24499995e+00 (|T^5| = 2.27912339e+00) ==> Suspected discontinuity encountered at r=1.25499995e+00 (|T^5| = 1.95865005e+00) ==> Suspected discontinuity encountered at r=1.26499995e+00 (|T^5| = 1.68524578e+00) ==> Suspected discontinuity encountered at r=1.27499995e+00 (|T^5| = 1.45168739e+00) ==> Suspected discontinuity encountered at r=1.28499995e+00 (|T^5| = 1.25198380e+00) ==> Suspected discontinuity encountered at r=1.29499995e+00 (|T^5| = 1.08096272e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrP.dat") ==> Suspected discontinuity encountered at r=1.15499995e+00 (|T^5| = 1.54758345e+02) ==> Suspected discontinuity encountered at r=1.16499995e+00 (|T^5| = 1.30313334e+02) ==> Suspected discontinuity encountered at r=1.17499995e+00 (|T^5| = 1.09908485e+02) ==> Suspected discontinuity encountered at r=1.18499995e+00 (|T^5| = 9.28342172e+01) ==> Suspected discontinuity encountered at r=1.19499995e+00 (|T^5| = 7.84988602e+01) ==> Suspected discontinuity encountered at r=1.20499995e+00 (|T^5| = 6.64936300e+01) ==> Suspected discontinuity encountered at r=1.21499995e+00 (|T^5| = 5.64066294e+01) ==> Suspected discontinuity encountered at r=1.22499995e+00 (|T^5| = 4.78763001e+01) ==> Suspected discontinuity encountered at r=1.23499995e+00 (|T^5| = 4.07403532e+01) ==> Suspected discontinuity encountered at r=1.24499995e+00 (|T^5| = 3.46613294e+01) ==> Suspected discontinuity encountered at r=1.25499995e+00 (|T^5| = 2.95784693e+01) ==> Suspected discontinuity encountered at r=1.26499995e+00 (|T^5| = 2.52355960e+01) ==> Suspected discontinuity encountered at r=1.27499995e+00 (|T^5| = 2.15655480e+01) ==> Suspected discontinuity encountered at r=1.28499995e+00 (|T^5| = 1.84658192e+01) ==> Suspected discontinuity encountered at r=1.29499995e+00 (|T^5| = 1.58103461e+01) ==> Suspected discontinuity encountered at r=1.30499995e+00 (|T^5| = 1.35706296e+01) ==> Suspected discontinuity encountered at r=1.31499995e+00 (|T^5| = 1.16502537e+01) ==> Suspected discontinuity encountered at r=1.32499995e+00 (|T^5| = 1.00120953e+01) ==> Suspected discontinuity encountered at r=1.33499995e+00 (|T^5| = 8.62996364e+00) ==> Suspected discontinuity encountered at r=1.34499995e+00 (|T^5| = 7.42504438e+00) ==> Suspected discontinuity encountered at r=1.35499995e+00 (|T^5| = 6.41039305e+00) ==> Suspected discontinuity encountered at r=1.36499995e+00 (|T^5| = 5.53591432e+00) ==> Suspected discontinuity encountered at r=1.37499995e+00 (|T^5| = 4.78354856e+00) ==> Suspected discontinuity encountered at r=1.38499995e+00 (|T^5| = 4.14182924e+00) ==> Suspected discontinuity encountered at r=1.39499995e+00 (|T^5| = 3.58877106e+00) ==> Suspected discontinuity encountered at r=1.40499995e+00 (|T^5| = 3.10818096e+00) ==> Suspected discontinuity encountered at r=1.41499995e+00 (|T^5| = 2.70314211e+00) ==> Suspected discontinuity encountered at r=1.42499995e+00 (|T^5| = 2.34619095e+00) ==> Suspected discontinuity encountered at r=1.43499995e+00 (|T^5| = 2.04013484e+00) ==> Suspected discontinuity encountered at r=1.44499995e+00 (|T^5| = 1.77626895e+00) ==> Suspected discontinuity encountered at r=1.45499995e+00 (|T^5| = 1.55066700e+00) ==> Suspected discontinuity encountered at r=1.46499995e+00 (|T^5| = 1.34894150e+00) ==> Suspected discontinuity encountered at r=1.47499995e+00 (|T^5| = 1.18015956e+00) ==> Suspected discontinuity encountered at r=1.48499995e+00 (|T^5| = 1.02935224e+00) ----------------------------------------------------------------------------------------------------- DIMER Br--Pa ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.19999899e+00 -1.51663489e+00 34 68 none Cutoff separation: 1.14035150e+01 -3.56615020e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -3.56615020e-12 yes 1st-Deriv 7.79654659e-04 ** NO ** 2nd-Deriv -4.78387354e-04 ** NO ** 3rd-Deriv 3.35378477e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.60000,11.40351] at 981 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BrPa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrPa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrPa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrPa.dat") ==> Suspected discontinuity encountered at r=1.61999949e+00 (|T^5| = 5.43253174e+00) ==> Suspected discontinuity encountered at r=1.62999949e+00 (|T^5| = 4.75846446e+00) ==> Suspected discontinuity encountered at r=1.63999949e+00 (|T^5| = 4.26477834e+00) ==> Suspected discontinuity encountered at r=1.64999949e+00 (|T^5| = 3.71435521e+00) ==> Suspected discontinuity encountered at r=1.65999949e+00 (|T^5| = 3.35472853e+00) ==> Suspected discontinuity encountered at r=1.66999949e+00 (|T^5| = 2.93446055e+00) ==> Suspected discontinuity encountered at r=1.67999949e+00 (|T^5| = 2.61417045e+00) ==> Suspected discontinuity encountered at r=1.68999949e+00 (|T^5| = 2.33265331e+00) ==> Suspected discontinuity encountered at r=1.69999949e+00 (|T^5| = 2.05657884e+00) ==> Suspected discontinuity encountered at r=1.70999949e+00 (|T^5| = 1.87873057e+00) ==> Suspected discontinuity encountered at r=1.71999949e+00 (|T^5| = 1.58706434e+00) ==> Suspected discontinuity encountered at r=1.72999949e+00 (|T^5| = 1.47620356e+00) ==> Suspected discontinuity encountered at r=1.73999949e+00 (|T^5| = 1.29911100e+00) ==> Suspected discontinuity encountered at r=1.74999949e+00 (|T^5| = 1.16823924e+00) ==> Suspected discontinuity encountered at r=1.75999949e+00 (|T^5| = 1.02057946e+00) ==> Suspected discontinuity encountered at r=1.13699995e+01 (|T^5| = 5.01768947e+00) ----------------------------------------------------------------------------------------------------- DIMER Br--Pb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.65999933e+00 -1.29978606e+00 32 64 none Cutoff separation: 9.47916500e+00 -3.03710529e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -3.03710529e-12 yes 1st-Deriv 8.03829281e-04 ** NO ** 2nd-Deriv -5.93348554e-04 ** NO ** 3rd-Deriv 5.00419299e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.33000,9.47916] at 815 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BrPb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrPb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrPb.dat") ==> Suspected discontinuity encountered at r=1.34999967e+00 (|T^5| = 1.36324328e+00) ==> Suspected discontinuity encountered at r=1.35999967e+00 (|T^5| = 1.18535384e+00) ==> Suspected discontinuity encountered at r=1.36999967e+00 (|T^5| = 1.03174276e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrPb.dat") ==> Suspected discontinuity encountered at r=1.34999967e+00 (|T^5| = 1.91115549e+01) ==> Suspected discontinuity encountered at r=1.35999967e+00 (|T^5| = 1.65231856e+01) ==> Suspected discontinuity encountered at r=1.36999967e+00 (|T^5| = 1.42604701e+01) ==> Suspected discontinuity encountered at r=1.37999967e+00 (|T^5| = 1.23478866e+01) ==> Suspected discontinuity encountered at r=1.38999967e+00 (|T^5| = 1.06862135e+01) ==> Suspected discontinuity encountered at r=1.39999967e+00 (|T^5| = 9.25612596e+00) ==> Suspected discontinuity encountered at r=1.40999967e+00 (|T^5| = 8.04751867e+00) ==> Suspected discontinuity encountered at r=1.41999967e+00 (|T^5| = 6.96789501e+00) ==> Suspected discontinuity encountered at r=1.42999967e+00 (|T^5| = 6.08613507e+00) ==> Suspected discontinuity encountered at r=1.43999967e+00 (|T^5| = 5.26648054e+00) ==> Suspected discontinuity encountered at r=1.44999967e+00 (|T^5| = 4.60471938e+00) ==> Suspected discontinuity encountered at r=1.45999967e+00 (|T^5| = 4.01851006e+00) ==> Suspected discontinuity encountered at r=1.46999967e+00 (|T^5| = 3.49230251e+00) ==> Suspected discontinuity encountered at r=1.47999967e+00 (|T^5| = 3.05988452e+00) ==> Suspected discontinuity encountered at r=1.48999967e+00 (|T^5| = 2.67540504e+00) ==> Suspected discontinuity encountered at r=1.49999967e+00 (|T^5| = 2.33943941e+00) ==> Suspected discontinuity encountered at r=1.50999967e+00 (|T^5| = 2.04668979e+00) ==> Suspected discontinuity encountered at r=1.51999967e+00 (|T^5| = 1.79962931e+00) ==> Suspected discontinuity encountered at r=1.52999967e+00 (|T^5| = 1.57277952e+00) ==> Suspected discontinuity encountered at r=1.53999967e+00 (|T^5| = 1.38764405e+00) ==> Suspected discontinuity encountered at r=1.54999967e+00 (|T^5| = 1.21223460e+00) ==> Suspected discontinuity encountered at r=1.55999967e+00 (|T^5| = 1.07385339e+00) ----------------------------------------------------------------------------------------------------- DIMER Br--Pd ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.59000260e+00 -1.64207239e+00 32 64 none Cutoff separation: 9.22970999e+00 -7.45114278e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -7.45114278e-12 yes 1st-Deriv 1.04296677e-03 ** NO ** 2nd-Deriv -7.90676017e-04 ** NO ** 3rd-Deriv 6.84864636e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.29500,9.22971] at 794 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BrPd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrPd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrPd.dat") ==> Suspected discontinuity encountered at r=1.31500130e+00 (|T^5| = 2.05655882e+00) ==> Suspected discontinuity encountered at r=1.32500130e+00 (|T^5| = 1.78165328e+00) ==> Suspected discontinuity encountered at r=1.33500130e+00 (|T^5| = 1.54511008e+00) ==> Suspected discontinuity encountered at r=1.34500130e+00 (|T^5| = 1.34142647e+00) ==> Suspected discontinuity encountered at r=1.35500130e+00 (|T^5| = 1.16579122e+00) ==> Suspected discontinuity encountered at r=1.36500130e+00 (|T^5| = 1.01419361e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrPd.dat") ==> Suspected discontinuity encountered at r=1.31500130e+00 (|T^5| = 2.96076543e+01) ==> Suspected discontinuity encountered at r=1.32500130e+00 (|T^5| = 2.54947360e+01) ==> Suspected discontinuity encountered at r=1.33500130e+00 (|T^5| = 2.19019710e+01) ==> Suspected discontinuity encountered at r=1.34500130e+00 (|T^5| = 1.89215773e+01) ==> Suspected discontinuity encountered at r=1.35500130e+00 (|T^5| = 1.62738503e+01) ==> Suspected discontinuity encountered at r=1.36500130e+00 (|T^5| = 1.40943784e+01) ==> Suspected discontinuity encountered at r=1.37500130e+00 (|T^5| = 1.21551843e+01) ==> Suspected discontinuity encountered at r=1.38500130e+00 (|T^5| = 1.05503453e+01) ==> Suspected discontinuity encountered at r=1.39500130e+00 (|T^5| = 9.11172295e+00) ==> Suspected discontinuity encountered at r=1.40500130e+00 (|T^5| = 7.91633079e+00) ==> Suspected discontinuity encountered at r=1.41500130e+00 (|T^5| = 6.86986810e+00) ==> Suspected discontinuity encountered at r=1.42500130e+00 (|T^5| = 5.97378397e+00) ==> Suspected discontinuity encountered at r=1.43500130e+00 (|T^5| = 5.18393777e+00) ==> Suspected discontinuity encountered at r=1.44500130e+00 (|T^5| = 4.52762018e+00) ==> Suspected discontinuity encountered at r=1.45500130e+00 (|T^5| = 3.93830570e+00) ==> Suspected discontinuity encountered at r=1.46500130e+00 (|T^5| = 3.43237591e+00) ==> Suspected discontinuity encountered at r=1.47500130e+00 (|T^5| = 3.00889406e+00) ==> Suspected discontinuity encountered at r=1.48500130e+00 (|T^5| = 2.61123761e+00) ==> Suspected discontinuity encountered at r=1.49500130e+00 (|T^5| = 2.30547526e+00) ==> Suspected discontinuity encountered at r=1.50500130e+00 (|T^5| = 1.99662335e+00) ==> Suspected discontinuity encountered at r=1.51500130e+00 (|T^5| = 1.76951104e+00) ==> Suspected discontinuity encountered at r=1.52500130e+00 (|T^5| = 1.53519963e+00) ==> Suspected discontinuity encountered at r=1.53500130e+00 (|T^5| = 1.36034066e+00) ==> Suspected discontinuity encountered at r=1.54500130e+00 (|T^5| = 1.18522842e+00) ==> Suspected discontinuity encountered at r=1.55500130e+00 (|T^5| = 1.04829918e+00) ----------------------------------------------------------------------------------------------------- DIMER Br--Pm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.19000347e+00 -2.52487927e+00 33 66 none Cutoff separation: 1.13678650e+01 -2.04414784e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.04414784e-12 yes 1st-Deriv 1.30205267e-03 ** NO ** 2nd-Deriv -8.01430363e-04 ** NO ** 3rd-Deriv 5.63613163e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.59500,11.36786] at 978 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BrPm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrPm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrPm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrPm.dat") ==> Suspected discontinuity encountered at r=1.61500173e+00 (|T^5| = 9.19966418e+00) ==> Suspected discontinuity encountered at r=1.62500173e+00 (|T^5| = 8.16820223e+00) ==> Suspected discontinuity encountered at r=1.63500173e+00 (|T^5| = 7.19867221e+00) ==> Suspected discontinuity encountered at r=1.64500173e+00 (|T^5| = 6.41117252e+00) ==> Suspected discontinuity encountered at r=1.65500173e+00 (|T^5| = 5.63151377e+00) ==> Suspected discontinuity encountered at r=1.66500173e+00 (|T^5| = 5.04694434e+00) ==> Suspected discontinuity encountered at r=1.67500173e+00 (|T^5| = 4.43842648e+00) ==> Suspected discontinuity encountered at r=1.68500173e+00 (|T^5| = 3.96208066e+00) ==> Suspected discontinuity encountered at r=1.69500173e+00 (|T^5| = 3.48712769e+00) ==> Suspected discontinuity encountered at r=1.70500173e+00 (|T^5| = 3.19461790e+00) ==> Suspected discontinuity encountered at r=1.71500173e+00 (|T^5| = 2.73284478e+00) ==> Suspected discontinuity encountered at r=1.72500173e+00 (|T^5| = 2.46480113e+00) ==> Suspected discontinuity encountered at r=1.73500173e+00 (|T^5| = 2.23894460e+00) ==> Suspected discontinuity encountered at r=1.74500173e+00 (|T^5| = 1.94115610e+00) ==> Suspected discontinuity encountered at r=1.75500173e+00 (|T^5| = 1.77747242e+00) ==> Suspected discontinuity encountered at r=1.76500173e+00 (|T^5| = 1.55572746e+00) ==> Suspected discontinuity encountered at r=1.77500173e+00 (|T^5| = 1.40909952e+00) ==> Suspected discontinuity encountered at r=1.78500173e+00 (|T^5| = 1.24224917e+00) ==> Suspected discontinuity encountered at r=1.79500173e+00 (|T^5| = 1.12545845e+00) ==> Suspected discontinuity encountered at r=1.80500173e+00 (|T^5| = 1.00599486e+00) ==> Suspected discontinuity encountered at r=1.13350017e+01 (|T^5| = 1.90242207e+01) ----------------------------------------------------------------------------------------------------- DIMER Br--Po ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.60000374e+00 -1.93286446e+00 32 64 none Cutoff separation: 9.26535000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.22294133e-03 ** NO ** 2nd-Deriv -9.23597262e-04 ** NO ** 3rd-Deriv 7.96597869e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.30000,9.26535] at 797 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BrPo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrPo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrPo.dat") ==> Suspected discontinuity encountered at r=1.32000187e+00 (|T^5| = 2.35950392e+00) ==> Suspected discontinuity encountered at r=1.33000187e+00 (|T^5| = 2.04520378e+00) ==> Suspected discontinuity encountered at r=1.34000187e+00 (|T^5| = 1.77462334e+00) ==> Suspected discontinuity encountered at r=1.35000187e+00 (|T^5| = 1.54147316e+00) ==> Suspected discontinuity encountered at r=1.36000187e+00 (|T^5| = 1.34035326e+00) ==> Suspected discontinuity encountered at r=1.37000187e+00 (|T^5| = 1.16664857e+00) ==> Suspected discontinuity encountered at r=1.38000187e+00 (|T^5| = 1.01646477e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrPo.dat") ==> Suspected discontinuity encountered at r=1.32000187e+00 (|T^5| = 3.38193316e+01) ==> Suspected discontinuity encountered at r=1.33000187e+00 (|T^5| = 2.91750975e+01) ==> Suspected discontinuity encountered at r=1.34000187e+00 (|T^5| = 2.50636040e+01) ==> Suspected discontinuity encountered at r=1.35000187e+00 (|T^5| = 2.16318306e+01) ==> Suspected discontinuity encountered at r=1.36000187e+00 (|T^5| = 1.86849841e+01) ==> Suspected discontinuity encountered at r=1.37000187e+00 (|T^5| = 1.61210975e+01) ==> Suspected discontinuity encountered at r=1.38000187e+00 (|T^5| = 1.39652294e+01) ==> Suspected discontinuity encountered at r=1.39000187e+00 (|T^5| = 1.20759398e+01) ==> Suspected discontinuity encountered at r=1.40000187e+00 (|T^5| = 1.04797814e+01) ==> Suspected discontinuity encountered at r=1.41000187e+00 (|T^5| = 9.08964802e+00) ==> Suspected discontinuity encountered at r=1.42000187e+00 (|T^5| = 7.89080375e+00) ==> Suspected discontinuity encountered at r=1.43000187e+00 (|T^5| = 6.85915098e+00) ==> Suspected discontinuity encountered at r=1.44000187e+00 (|T^5| = 5.98408822e+00) ==> Suspected discontinuity encountered at r=1.45000187e+00 (|T^5| = 5.18552562e+00) ==> Suspected discontinuity encountered at r=1.46000187e+00 (|T^5| = 4.55281646e+00) ==> Suspected discontinuity encountered at r=1.47000187e+00 (|T^5| = 3.94574304e+00) ==> Suspected discontinuity encountered at r=1.48000187e+00 (|T^5| = 3.46421734e+00) ==> Suspected discontinuity encountered at r=1.49000187e+00 (|T^5| = 3.01898899e+00) ==> Suspected discontinuity encountered at r=1.50000187e+00 (|T^5| = 2.65096625e+00) ==> Suspected discontinuity encountered at r=1.51000187e+00 (|T^5| = 2.30948304e+00) ==> Suspected discontinuity encountered at r=1.52000187e+00 (|T^5| = 2.03921660e+00) ==> Suspected discontinuity encountered at r=1.53000187e+00 (|T^5| = 1.77554557e+00) ==> Suspected discontinuity encountered at r=1.54000187e+00 (|T^5| = 1.56838778e+00) ==> Suspected discontinuity encountered at r=1.55000187e+00 (|T^5| = 1.37435723e+00) ==> Suspected discontinuity encountered at r=1.56000187e+00 (|T^5| = 1.21015755e+00) ==> Suspected discontinuity encountered at r=1.57000187e+00 (|T^5| = 1.06340399e+00) ----------------------------------------------------------------------------------------------------- DIMER Br--Pr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.23000240e+00 -1.59867352e+00 34 68 none Cutoff separation: 1.15104150e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 8.14203978e-04 ** NO ** 2nd-Deriv -4.94956508e-04 ** NO ** 3rd-Deriv 3.43667694e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.61500,11.51042] at 990 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BrPr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrPr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrPr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrPr.dat") ==> Suspected discontinuity encountered at r=1.63500120e+00 (|T^5| = 5.31347882e+00) ==> Suspected discontinuity encountered at r=1.64500120e+00 (|T^5| = 4.68259459e+00) ==> Suspected discontinuity encountered at r=1.65500120e+00 (|T^5| = 4.19409183e+00) ==> Suspected discontinuity encountered at r=1.66500120e+00 (|T^5| = 3.65357513e+00) ==> Suspected discontinuity encountered at r=1.67500120e+00 (|T^5| = 3.30577232e+00) ==> Suspected discontinuity encountered at r=1.68500120e+00 (|T^5| = 2.88732233e+00) ==> Suspected discontinuity encountered at r=1.69500120e+00 (|T^5| = 2.58551919e+00) ==> Suspected discontinuity encountered at r=1.70500120e+00 (|T^5| = 2.32750275e+00) ==> Suspected discontinuity encountered at r=1.71500120e+00 (|T^5| = 2.02868694e+00) ==> Suspected discontinuity encountered at r=1.72500120e+00 (|T^5| = 1.80078113e+00) ==> Suspected discontinuity encountered at r=1.73500120e+00 (|T^5| = 1.64627664e+00) ==> Suspected discontinuity encountered at r=1.74500120e+00 (|T^5| = 1.43816932e+00) ==> Suspected discontinuity encountered at r=1.75500120e+00 (|T^5| = 1.29637371e+00) ==> Suspected discontinuity encountered at r=1.76500120e+00 (|T^5| = 1.14522045e+00) ==> Suspected discontinuity encountered at r=1.77500120e+00 (|T^5| = 1.04060279e+00) ----------------------------------------------------------------------------------------------------- DIMER Br--Pt ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.55999919e+00 -2.48513546e+00 32 64 none Cutoff separation: 9.12280500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.59692167e-03 ** NO ** 2nd-Deriv -1.22482417e-03 ** NO ** 3rd-Deriv 1.07318119e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.28000,9.12281] at 785 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BrPt.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrPt.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrPt.dat") ==> Suspected discontinuity encountered at r=1.29999960e+00 (|T^5| = 3.36311829e+00) ==> Suspected discontinuity encountered at r=1.30999960e+00 (|T^5| = 2.90867865e+00) ==> Suspected discontinuity encountered at r=1.31999960e+00 (|T^5| = 2.51849936e+00) ==> Suspected discontinuity encountered at r=1.32999960e+00 (|T^5| = 2.18297494e+00) ==> Suspected discontinuity encountered at r=1.33999960e+00 (|T^5| = 1.89416308e+00) ==> Suspected discontinuity encountered at r=1.34999960e+00 (|T^5| = 1.64532033e+00) ==> Suspected discontinuity encountered at r=1.35999960e+00 (|T^5| = 1.43061804e+00) ==> Suspected discontinuity encountered at r=1.36999960e+00 (|T^5| = 1.24522527e+00) ==> Suspected discontinuity encountered at r=1.37999960e+00 (|T^5| = 1.08492607e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrPt.dat") ==> Suspected discontinuity encountered at r=1.29999960e+00 (|T^5| = 4.90096019e+01) ==> Suspected discontinuity encountered at r=1.30999960e+00 (|T^5| = 4.20598001e+01) ==> Suspected discontinuity encountered at r=1.31999960e+00 (|T^5| = 3.61569941e+01) ==> Suspected discontinuity encountered at r=1.32999960e+00 (|T^5| = 3.10701141e+01) ==> Suspected discontinuity encountered at r=1.33999960e+00 (|T^5| = 2.68008995e+01) ==> Suspected discontinuity encountered at r=1.34999960e+00 (|T^5| = 2.30754351e+01) ==> Suspected discontinuity encountered at r=1.35999960e+00 (|T^5| = 1.99324723e+01) ==> Suspected discontinuity encountered at r=1.36999960e+00 (|T^5| = 1.72358470e+01) ==> Suspected discontinuity encountered at r=1.37999960e+00 (|T^5| = 1.48735607e+01) ==> Suspected discontinuity encountered at r=1.38999960e+00 (|T^5| = 1.29124443e+01) ==> Suspected discontinuity encountered at r=1.39999960e+00 (|T^5| = 1.11793977e+01) ==> Suspected discontinuity encountered at r=1.40999960e+00 (|T^5| = 9.69514052e+00) ==> Suspected discontinuity encountered at r=1.41999960e+00 (|T^5| = 8.43194727e+00) ==> Suspected discontinuity encountered at r=1.42999960e+00 (|T^5| = 7.31994789e+00) ==> Suspected discontinuity encountered at r=1.43999960e+00 (|T^5| = 6.38048526e+00) ==> Suspected discontinuity encountered at r=1.44999960e+00 (|T^5| = 5.54280580e+00) ==> Suspected discontinuity encountered at r=1.45999960e+00 (|T^5| = 4.85097610e+00) ==> Suspected discontinuity encountered at r=1.46999960e+00 (|T^5| = 4.22079038e+00) ==> Suspected discontinuity encountered at r=1.47999960e+00 (|T^5| = 3.68798163e+00) ==> Suspected discontinuity encountered at r=1.48999960e+00 (|T^5| = 3.23562011e+00) ==> Suspected discontinuity encountered at r=1.49999960e+00 (|T^5| = 2.81006815e+00) ==> Suspected discontinuity encountered at r=1.50999960e+00 (|T^5| = 2.48624501e+00) ==> Suspected discontinuity encountered at r=1.51999960e+00 (|T^5| = 2.15793124e+00) ==> Suspected discontinuity encountered at r=1.52999960e+00 (|T^5| = 1.90837508e+00) ==> Suspected discontinuity encountered at r=1.53999960e+00 (|T^5| = 1.66629847e+00) ==> Suspected discontinuity encountered at r=1.54999960e+00 (|T^5| = 1.47121031e+00) ==> Suspected discontinuity encountered at r=1.55999960e+00 (|T^5| = 1.28807324e+00) ==> Suspected discontinuity encountered at r=1.56999960e+00 (|T^5| = 1.13786353e+00) ==> Suspected discontinuity encountered at r=1.57999960e+00 (|T^5| = 1.00076371e+00) ==> Suspected discontinuity encountered at r=9.08999960e+00 (|T^5| = 2.31562635e+01) ----------------------------------------------------------------------------------------------------- DIMER Br--Pu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.07000105e+00 -9.60437876e-01 34 68 none Cutoff separation: 1.09402150e+01 -1.17531278e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.17531278e-12 yes 1st-Deriv 5.14650955e-04 ** NO ** 2nd-Deriv -3.29156982e-04 ** NO ** 3rd-Deriv 2.40531217e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.53500,10.94021] at 941 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BrPu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrPu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrPu.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrPu.dat") ==> Suspected discontinuity encountered at r=1.55500053e+00 (|T^5| = 4.69850316e+00) ==> Suspected discontinuity encountered at r=1.56500053e+00 (|T^5| = 4.15754699e+00) ==> Suspected discontinuity encountered at r=1.57500053e+00 (|T^5| = 3.64393932e+00) ==> Suspected discontinuity encountered at r=1.58500053e+00 (|T^5| = 3.22726336e+00) ==> Suspected discontinuity encountered at r=1.59500053e+00 (|T^5| = 2.82821567e+00) ==> Suspected discontinuity encountered at r=1.60500053e+00 (|T^5| = 2.51127128e+00) ==> Suspected discontinuity encountered at r=1.61500053e+00 (|T^5| = 2.21579005e+00) ==> Suspected discontinuity encountered at r=1.62500053e+00 (|T^5| = 1.95643501e+00) ==> Suspected discontinuity encountered at r=1.63500053e+00 (|T^5| = 1.72724682e+00) ==> Suspected discontinuity encountered at r=1.64500053e+00 (|T^5| = 1.54041941e+00) ==> Suspected discontinuity encountered at r=1.65500053e+00 (|T^5| = 1.35438882e+00) ==> Suspected discontinuity encountered at r=1.66500053e+00 (|T^5| = 1.20835518e+00) ==> Suspected discontinuity encountered at r=1.67500053e+00 (|T^5| = 1.06464259e+00) ----------------------------------------------------------------------------------------------------- DIMER Br--Ra ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.41000042e+00 -1.83390309e+00 33 66 none Cutoff separation: 1.21518650e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 8.84699182e-04 ** NO ** 2nd-Deriv -5.09425400e-04 ** NO ** 3rd-Deriv 3.35027224e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.70500,12.15187] at 1045 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BrRa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrRa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrRa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrRa.dat") ==> Suspected discontinuity encountered at r=1.72500021e+00 (|T^5| = 4.00572915e+00) ==> Suspected discontinuity encountered at r=1.73500021e+00 (|T^5| = 3.58407495e+00) ==> Suspected discontinuity encountered at r=1.74500021e+00 (|T^5| = 3.17827028e+00) ==> Suspected discontinuity encountered at r=1.75500021e+00 (|T^5| = 2.84722050e+00) ==> Suspected discontinuity encountered at r=1.76500021e+00 (|T^5| = 2.52837610e+00) ==> Suspected discontinuity encountered at r=1.77500021e+00 (|T^5| = 2.27567909e+00) ==> Suspected discontinuity encountered at r=1.78500021e+00 (|T^5| = 2.01031340e+00) ==> Suspected discontinuity encountered at r=1.79500021e+00 (|T^5| = 1.82622203e+00) ==> Suspected discontinuity encountered at r=1.80500021e+00 (|T^5| = 1.61044447e+00) ==> Suspected discontinuity encountered at r=1.81500021e+00 (|T^5| = 1.46487378e+00) ==> Suspected discontinuity encountered at r=1.82500021e+00 (|T^5| = 1.28388589e+00) ==> Suspected discontinuity encountered at r=1.83500021e+00 (|T^5| = 1.18189950e+00) ==> Suspected discontinuity encountered at r=1.84500021e+00 (|T^5| = 1.04375416e+00) ----------------------------------------------------------------------------------------------------- DIMER Br--Rb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.39999928e+00 -9.59674983e-01 33 66 none Cutoff separation: 1.21162150e+01 -1.43400396e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.43400396e-12 yes 1st-Deriv 4.64324588e-04 ** NO ** 2nd-Deriv -2.68145714e-04 ** NO ** 3rd-Deriv 1.76928633e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.70000,12.11621] at 1042 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BrRb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrRb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrRb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrRb.dat") ==> Suspected discontinuity encountered at r=1.71999964e+00 (|T^5| = 2.10064331e+00) ==> Suspected discontinuity encountered at r=1.72999964e+00 (|T^5| = 1.92097115e+00) ==> Suspected discontinuity encountered at r=1.73999964e+00 (|T^5| = 1.70883192e+00) ==> Suspected discontinuity encountered at r=1.74999964e+00 (|T^5| = 1.51547485e+00) ==> Suspected discontinuity encountered at r=1.75999964e+00 (|T^5| = 1.35756899e+00) ==> Suspected discontinuity encountered at r=1.76999964e+00 (|T^5| = 1.21373192e+00) ==> Suspected discontinuity encountered at r=1.77999964e+00 (|T^5| = 1.07501616e+00) ----------------------------------------------------------------------------------------------------- DIMER Br--Re ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.70999941e+00 -2.95465459e+00 32 64 none Cutoff separation: 9.65736500e+00 -7.97372888e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -7.97372888e-12 yes 1st-Deriv 1.79351382e-03 ** NO ** 2nd-Deriv -1.29945796e-03 ** NO ** 3rd-Deriv 1.07571650e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.35500,9.65736] at 831 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BrRe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrRe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrRe.dat") ==> Suspected discontinuity encountered at r=1.37499970e+00 (|T^5| = 2.73736108e+00) ==> Suspected discontinuity encountered at r=1.38499970e+00 (|T^5| = 2.38620184e+00) ==> Suspected discontinuity encountered at r=1.39499970e+00 (|T^5| = 2.08218050e+00) ==> Suspected discontinuity encountered at r=1.40499970e+00 (|T^5| = 1.81862561e+00) ==> Suspected discontinuity encountered at r=1.41499970e+00 (|T^5| = 1.58993741e+00) ==> Suspected discontinuity encountered at r=1.42499970e+00 (|T^5| = 1.39136409e+00) ==> Suspected discontinuity encountered at r=1.43499970e+00 (|T^5| = 1.21865317e+00) ==> Suspected discontinuity encountered at r=1.44499970e+00 (|T^5| = 1.06844436e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrRe.dat") ==> Suspected discontinuity encountered at r=1.37499970e+00 (|T^5| = 3.76801368e+01) ==> Suspected discontinuity encountered at r=1.38499970e+00 (|T^5| = 3.26375871e+01) ==> Suspected discontinuity encountered at r=1.39499970e+00 (|T^5| = 2.83093410e+01) ==> Suspected discontinuity encountered at r=1.40499970e+00 (|T^5| = 2.45064987e+01) ==> Suspected discontinuity encountered at r=1.41499970e+00 (|T^5| = 2.12867178e+01) ==> Suspected discontinuity encountered at r=1.42499970e+00 (|T^5| = 1.85054148e+01) ==> Suspected discontinuity encountered at r=1.43499970e+00 (|T^5| = 1.60983588e+01) ==> Suspected discontinuity encountered at r=1.44499970e+00 (|T^5| = 1.40032846e+01) ==> Suspected discontinuity encountered at r=1.45499970e+00 (|T^5| = 1.22103739e+01) ==> Suspected discontinuity encountered at r=1.46499970e+00 (|T^5| = 1.06527495e+01) ==> Suspected discontinuity encountered at r=1.47499970e+00 (|T^5| = 9.30421481e+00) ==> Suspected discontinuity encountered at r=1.48499970e+00 (|T^5| = 8.12223668e+00) ==> Suspected discontinuity encountered at r=1.49499970e+00 (|T^5| = 7.10773570e+00) ==> Suspected discontinuity encountered at r=1.50499970e+00 (|T^5| = 6.22951228e+00) ==> Suspected discontinuity encountered at r=1.51499970e+00 (|T^5| = 5.44795459e+00) ==> Suspected discontinuity encountered at r=1.52499970e+00 (|T^5| = 4.78578751e+00) ==> Suspected discontinuity encountered at r=1.53499970e+00 (|T^5| = 4.19877674e+00) ==> Suspected discontinuity encountered at r=1.54499970e+00 (|T^5| = 3.68379517e+00) ==> Suspected discontinuity encountered at r=1.55499970e+00 (|T^5| = 3.24867795e+00) ==> Suspected discontinuity encountered at r=1.56499970e+00 (|T^5| = 2.84673211e+00) ==> Suspected discontinuity encountered at r=1.57499970e+00 (|T^5| = 2.51904169e+00) ==> Suspected discontinuity encountered at r=1.58499970e+00 (|T^5| = 2.21081486e+00) ==> Suspected discontinuity encountered at r=1.59499970e+00 (|T^5| = 1.95546126e+00) ==> Suspected discontinuity encountered at r=1.60499970e+00 (|T^5| = 1.72130481e+00) ==> Suspected discontinuity encountered at r=1.61499970e+00 (|T^5| = 1.52899221e+00) ==> Suspected discontinuity encountered at r=1.62499970e+00 (|T^5| = 1.34255974e+00) ==> Suspected discontinuity encountered at r=1.63499970e+00 (|T^5| = 1.19205398e+00) ==> Suspected discontinuity encountered at r=1.64499970e+00 (|T^5| = 1.05715147e+00) ==> Suspected discontinuity encountered at r=9.62499970e+00 (|T^5| = 3.84753971e+01) ----------------------------------------------------------------------------------------------------- DIMER Br--Rf ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.77000062e+00 -2.43907297e+00 32 64 none Cutoff separation: 9.87116499e+00 -8.45150252e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -8.45150252e-12 yes 1st-Deriv 1.44849989e-03 ** NO ** 2nd-Deriv -1.02675353e-03 ** NO ** 3rd-Deriv 8.31557050e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.38500,9.87116] at 849 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BrRf.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrRf.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrRf.dat") ==> Suspected discontinuity encountered at r=1.40500031e+00 (|T^5| = 1.95270119e+00) ==> Suspected discontinuity encountered at r=1.41500031e+00 (|T^5| = 1.70720311e+00) ==> Suspected discontinuity encountered at r=1.42500031e+00 (|T^5| = 1.49393175e+00) ==> Suspected discontinuity encountered at r=1.43500031e+00 (|T^5| = 1.30855309e+00) ==> Suspected discontinuity encountered at r=1.44500031e+00 (|T^5| = 1.14723328e+00) ==> Suspected discontinuity encountered at r=1.45500031e+00 (|T^5| = 1.00666845e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrRf.dat") ==> Suspected discontinuity encountered at r=1.40500031e+00 (|T^5| = 2.63797641e+01) ==> Suspected discontinuity encountered at r=1.41500031e+00 (|T^5| = 2.28299370e+01) ==> Suspected discontinuity encountered at r=1.42500031e+00 (|T^5| = 1.98669137e+01) ==> Suspected discontinuity encountered at r=1.43500031e+00 (|T^5| = 1.72905949e+01) ==> Suspected discontinuity encountered at r=1.44500031e+00 (|T^5| = 1.50313373e+01) ==> Suspected discontinuity encountered at r=1.45500031e+00 (|T^5| = 1.31209626e+01) ==> Suspected discontinuity encountered at r=1.46500031e+00 (|T^5| = 1.14161042e+01) ==> Suspected discontinuity encountered at r=1.47500031e+00 (|T^5| = 1.00129881e+01) ==> Suspected discontinuity encountered at r=1.48500031e+00 (|T^5| = 8.70891322e+00) ==> Suspected discontinuity encountered at r=1.49500031e+00 (|T^5| = 7.63544089e+00) ==> Suspected discontinuity encountered at r=1.50500031e+00 (|T^5| = 6.68437296e+00) ==> Suspected discontinuity encountered at r=1.51500031e+00 (|T^5| = 5.85946338e+00) ==> Suspected discontinuity encountered at r=1.52500031e+00 (|T^5| = 5.12722966e+00) ==> Suspected discontinuity encountered at r=1.53500031e+00 (|T^5| = 4.51557773e+00) ==> Suspected discontinuity encountered at r=1.54500031e+00 (|T^5| = 3.95271200e+00) ==> Suspected discontinuity encountered at r=1.55500031e+00 (|T^5| = 3.49160978e+00) ==> Suspected discontinuity encountered at r=1.56500031e+00 (|T^5| = 3.05194064e+00) ==> Suspected discontinuity encountered at r=1.57500031e+00 (|T^5| = 2.70881928e+00) ==> Suspected discontinuity encountered at r=1.58500031e+00 (|T^5| = 2.37139243e+00) ==> Suspected discontinuity encountered at r=1.59500031e+00 (|T^5| = 2.10053965e+00) ==> Suspected discontinuity encountered at r=1.60500031e+00 (|T^5| = 1.85132118e+00) ==> Suspected discontinuity encountered at r=1.61500031e+00 (|T^5| = 1.63480340e+00) ==> Suspected discontinuity encountered at r=1.62500031e+00 (|T^5| = 1.44946208e+00) ==> Suspected discontinuity encountered at r=1.63500031e+00 (|T^5| = 1.27376697e+00) ==> Suspected discontinuity encountered at r=1.64500031e+00 (|T^5| = 1.14231772e+00) ----------------------------------------------------------------------------------------------------- DIMER Br--Rg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.40999898e+00 -2.02027458e+00 33 66 none Cutoff separation: 8.58826500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.37900747e-03 ** NO ** 2nd-Deriv -1.12353119e-03 ** NO ** 3rd-Deriv 1.04530854e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.20500,8.58827] at 739 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BrRg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrRg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrRg.dat") ==> Suspected discontinuity encountered at r=1.22499949e+00 (|T^5| = 4.08111919e+00) ==> Suspected discontinuity encountered at r=1.23499949e+00 (|T^5| = 3.49869454e+00) ==> Suspected discontinuity encountered at r=1.24499949e+00 (|T^5| = 3.00313407e+00) ==> Suspected discontinuity encountered at r=1.25499949e+00 (|T^5| = 2.58089873e+00) ==> Suspected discontinuity encountered at r=1.26499949e+00 (|T^5| = 2.22063500e+00) ==> Suspected discontinuity encountered at r=1.27499949e+00 (|T^5| = 1.91299174e+00) ==> Suspected discontinuity encountered at r=1.28499949e+00 (|T^5| = 1.64981717e+00) ==> Suspected discontinuity encountered at r=1.29499949e+00 (|T^5| = 1.42448895e+00) ==> Suspected discontinuity encountered at r=1.30499949e+00 (|T^5| = 1.23134305e+00) ==> Suspected discontinuity encountered at r=1.31499949e+00 (|T^5| = 1.06553368e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrRg.dat") ==> Suspected discontinuity encountered at r=1.22499949e+00 (|T^5| = 6.31061129e+01) ==> Suspected discontinuity encountered at r=1.23499949e+00 (|T^5| = 5.36570649e+01) ==> Suspected discontinuity encountered at r=1.24499949e+00 (|T^5| = 4.56743578e+01) ==> Suspected discontinuity encountered at r=1.25499949e+00 (|T^5| = 3.89665291e+01) ==> Suspected discontinuity encountered at r=1.26499949e+00 (|T^5| = 3.32412824e+01) ==> Suspected discontinuity encountered at r=1.27499949e+00 (|T^5| = 2.84279591e+01) ==> Suspected discontinuity encountered at r=1.28499949e+00 (|T^5| = 2.43234090e+01) ==> Suspected discontinuity encountered at r=1.29499949e+00 (|T^5| = 2.08264494e+01) ==> Suspected discontinuity encountered at r=1.30499949e+00 (|T^5| = 1.78852026e+01) ==> Suspected discontinuity encountered at r=1.31499949e+00 (|T^5| = 1.53505033e+01) ==> Suspected discontinuity encountered at r=1.32499949e+00 (|T^5| = 1.31979705e+01) ==> Suspected discontinuity encountered at r=1.33499949e+00 (|T^5| = 1.13608775e+01) ==> Suspected discontinuity encountered at r=1.34499949e+00 (|T^5| = 9.78894974e+00) ==> Suspected discontinuity encountered at r=1.35499949e+00 (|T^5| = 8.44971199e+00) ==> Suspected discontinuity encountered at r=1.36499949e+00 (|T^5| = 7.29213102e+00) ==> Suspected discontinuity encountered at r=1.37499949e+00 (|T^5| = 6.30302523e+00) ==> Suspected discontinuity encountered at r=1.38499949e+00 (|T^5| = 5.46268123e+00) ==> Suspected discontinuity encountered at r=1.39499949e+00 (|T^5| = 4.72311426e+00) ==> Suspected discontinuity encountered at r=1.40499949e+00 (|T^5| = 4.10257592e+00) ==> Suspected discontinuity encountered at r=1.41499949e+00 (|T^5| = 3.55625425e+00) ==> Suspected discontinuity encountered at r=1.42499949e+00 (|T^5| = 3.09780211e+00) ==> Suspected discontinuity encountered at r=1.43499949e+00 (|T^5| = 2.68429260e+00) ==> Suspected discontinuity encountered at r=1.44499949e+00 (|T^5| = 2.34568846e+00) ==> Suspected discontinuity encountered at r=1.45499949e+00 (|T^5| = 2.03966473e+00) ==> Suspected discontinuity encountered at r=1.46499949e+00 (|T^5| = 1.78082202e+00) ==> Suspected discontinuity encountered at r=1.47499949e+00 (|T^5| = 1.55376811e+00) ==> Suspected discontinuity encountered at r=1.48499949e+00 (|T^5| = 1.35903210e+00) ==> Suspected discontinuity encountered at r=1.49499949e+00 (|T^5| = 1.18684345e+00) ==> Suspected discontinuity encountered at r=1.50499949e+00 (|T^5| = 1.04190210e+00) ==> Suspected discontinuity encountered at r=8.55499949e+00 (|T^5| = 8.39187237e+00) ----------------------------------------------------------------------------------------------------- DIMER Br--Rh ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.62000040e+00 -2.17525357e+00 32 64 none Cutoff separation: 9.33661500e+00 -6.17832174e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -6.17832174e-13 yes 1st-Deriv 1.36579412e-03 ** NO ** 2nd-Deriv -1.02355677e-03 ** NO ** 3rd-Deriv 8.76428999e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.31000,9.33661] at 803 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BrRh.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrRh.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrRh.dat") ==> Suspected discontinuity encountered at r=1.33000020e+00 (|T^5| = 2.52347642e+00) ==> Suspected discontinuity encountered at r=1.34000020e+00 (|T^5| = 2.18963063e+00) ==> Suspected discontinuity encountered at r=1.35000020e+00 (|T^5| = 1.90198595e+00) ==> Suspected discontinuity encountered at r=1.36000020e+00 (|T^5| = 1.65380243e+00) ==> Suspected discontinuity encountered at r=1.37000020e+00 (|T^5| = 1.43948000e+00) ==> Suspected discontinuity encountered at r=1.38000020e+00 (|T^5| = 1.25420911e+00) ==> Suspected discontinuity encountered at r=1.39000020e+00 (|T^5| = 1.09383685e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrRh.dat") ==> Suspected discontinuity encountered at r=1.33000020e+00 (|T^5| = 3.59584446e+01) ==> Suspected discontinuity encountered at r=1.34000020e+00 (|T^5| = 3.09503997e+01) ==> Suspected discontinuity encountered at r=1.35000020e+00 (|T^5| = 2.66863568e+01) ==> Suspected discontinuity encountered at r=1.36000020e+00 (|T^5| = 2.30420775e+01) ==> Suspected discontinuity encountered at r=1.37000020e+00 (|T^5| = 1.99050730e+01) ==> Suspected discontinuity encountered at r=1.38000020e+00 (|T^5| = 1.72133349e+01) ==> Suspected discontinuity encountered at r=1.39000020e+00 (|T^5| = 1.49332190e+01) ==> Suspected discontinuity encountered at r=1.40000020e+00 (|T^5| = 1.28864303e+01) ==> Suspected discontinuity encountered at r=1.41000020e+00 (|T^5| = 1.12513702e+01) ==> Suspected discontinuity encountered at r=1.42000020e+00 (|T^5| = 9.71718539e+00) ==> Suspected discontinuity encountered at r=1.43000020e+00 (|T^5| = 8.47262769e+00) ==> Suspected discontinuity encountered at r=1.44000020e+00 (|T^5| = 7.37162414e+00) ==> Suspected discontinuity encountered at r=1.45000020e+00 (|T^5| = 6.41832421e+00) ==> Suspected discontinuity encountered at r=1.46000020e+00 (|T^5| = 5.59354646e+00) ==> Suspected discontinuity encountered at r=1.47000020e+00 (|T^5| = 4.88710461e+00) ==> Suspected discontinuity encountered at r=1.48000020e+00 (|T^5| = 4.26511141e+00) ==> Suspected discontinuity encountered at r=1.49000020e+00 (|T^5| = 3.72944846e+00) ==> Suspected discontinuity encountered at r=1.50000020e+00 (|T^5| = 3.26663812e+00) ==> Suspected discontinuity encountered at r=1.51000020e+00 (|T^5| = 2.85414400e+00) ==> Suspected discontinuity encountered at r=1.52000020e+00 (|T^5| = 2.51425732e+00) ==> Suspected discontinuity encountered at r=1.53000020e+00 (|T^5| = 2.18909324e+00) ==> Suspected discontinuity encountered at r=1.54000020e+00 (|T^5| = 1.93816144e+00) ==> Suspected discontinuity encountered at r=1.55000020e+00 (|T^5| = 1.69307103e+00) ==> Suspected discontinuity encountered at r=1.56000020e+00 (|T^5| = 1.49545075e+00) ==> Suspected discontinuity encountered at r=1.57000020e+00 (|T^5| = 1.31153942e+00) ==> Suspected discontinuity encountered at r=1.58000020e+00 (|T^5| = 1.15862297e+00) ==> Suspected discontinuity encountered at r=1.59000020e+00 (|T^5| = 1.02068759e+00) ----------------------------------------------------------------------------------------------------- DIMER Br--Rn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.70000389e+00 -2.05631420e-01 32 64 none Cutoff separation: 9.62171501e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.25285681e-04 ** NO ** 2nd-Deriv -9.11119505e-05 ** NO ** 3rd-Deriv 7.56538939e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.35000,9.62172] at 828 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BrRn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrRn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrRn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrRn.dat") ==> Suspected discontinuity encountered at r=1.37000194e+00 (|T^5| = 2.69989760e+00) ==> Suspected discontinuity encountered at r=1.38000194e+00 (|T^5| = 2.33365179e+00) ==> Suspected discontinuity encountered at r=1.39000194e+00 (|T^5| = 2.02564412e+00) ==> Suspected discontinuity encountered at r=1.40000194e+00 (|T^5| = 1.75035970e+00) ==> Suspected discontinuity encountered at r=1.41000194e+00 (|T^5| = 1.52212502e+00) ==> Suspected discontinuity encountered at r=1.42000194e+00 (|T^5| = 1.32173352e+00) ==> Suspected discontinuity encountered at r=1.43000194e+00 (|T^5| = 1.14654466e+00) ==> Suspected discontinuity encountered at r=1.44000194e+00 (|T^5| = 1.00214513e+00) ==> Suspected discontinuity encountered at r=9.59000194e+00 (|T^5| = 1.95321472e+00) ----------------------------------------------------------------------------------------------------- DIMER Br--Ru ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.65999933e+00 -1.96425034e+00 32 64 none Cutoff separation: 9.47916500e+00 -4.58970557e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -4.58970557e-12 yes 1st-Deriv 1.21475525e-03 ** NO ** 2nd-Deriv -8.96674563e-04 ** NO ** 3rd-Deriv 7.56238897e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.33000,9.47916] at 815 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BrRu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrRu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrRu.dat") ==> Suspected discontinuity encountered at r=1.34999967e+00 (|T^5| = 2.06014799e+00) ==> Suspected discontinuity encountered at r=1.35999967e+00 (|T^5| = 1.79131500e+00) ==> Suspected discontinuity encountered at r=1.36999967e+00 (|T^5| = 1.55918557e+00) ==> Suspected discontinuity encountered at r=1.37999967e+00 (|T^5| = 1.35850829e+00) ==> Suspected discontinuity encountered at r=1.38999967e+00 (|T^5| = 1.18480587e+00) ==> Suspected discontinuity encountered at r=1.39999967e+00 (|T^5| = 1.03436150e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrRu.dat") ==> Suspected discontinuity encountered at r=1.34999967e+00 (|T^5| = 2.88794544e+01) ==> Suspected discontinuity encountered at r=1.35999967e+00 (|T^5| = 2.49674448e+01) ==> Suspected discontinuity encountered at r=1.36999967e+00 (|T^5| = 2.15554704e+01) ==> Suspected discontinuity encountered at r=1.37999967e+00 (|T^5| = 1.86560952e+01) ==> Suspected discontinuity encountered at r=1.38999967e+00 (|T^5| = 1.61522161e+01) ==> Suspected discontinuity encountered at r=1.39999967e+00 (|T^5| = 1.39849636e+01) ==> Suspected discontinuity encountered at r=1.40999967e+00 (|T^5| = 1.21636497e+01) ==> Suspected discontinuity encountered at r=1.41999967e+00 (|T^5| = 1.05297946e+01) ==> Suspected discontinuity encountered at r=1.42999967e+00 (|T^5| = 9.19650467e+00) ==> Suspected discontinuity encountered at r=1.43999967e+00 (|T^5| = 7.95940860e+00) ==> Suspected discontinuity encountered at r=1.44999967e+00 (|T^5| = 6.95824417e+00) ==> Suspected discontinuity encountered at r=1.45999967e+00 (|T^5| = 6.07382316e+00) ==> Suspected discontinuity encountered at r=1.46999967e+00 (|T^5| = 5.27554505e+00) ==> Suspected discontinuity encountered at r=1.47999967e+00 (|T^5| = 4.62655146e+00) ==> Suspected discontinuity encountered at r=1.48999967e+00 (|T^5| = 4.04225033e+00) ==> Suspected discontinuity encountered at r=1.49999967e+00 (|T^5| = 3.53403649e+00) ==> Suspected discontinuity encountered at r=1.50999967e+00 (|T^5| = 3.09485655e+00) ==> Suspected discontinuity encountered at r=1.51999967e+00 (|T^5| = 2.71855108e+00) ==> Suspected discontinuity encountered at r=1.52999967e+00 (|T^5| = 2.37727777e+00) ==> Suspected discontinuity encountered at r=1.53999967e+00 (|T^5| = 2.09685857e+00) ==> Suspected discontinuity encountered at r=1.54999967e+00 (|T^5| = 1.83160142e+00) ==> Suspected discontinuity encountered at r=1.55999967e+00 (|T^5| = 1.62368787e+00) ==> Suspected discontinuity encountered at r=1.56999967e+00 (|T^5| = 1.41817171e+00) ==> Suspected discontinuity encountered at r=1.57999967e+00 (|T^5| = 1.25619249e+00) ==> Suspected discontinuity encountered at r=1.58999967e+00 (|T^5| = 1.10440129e+00) ----------------------------------------------------------------------------------------------------- DIMER Br--S ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.25000324e+00 -2.93145184e+00 31 62 none Cutoff separation: 8.01809001e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.14327643e-03 ** NO ** 2nd-Deriv -1.87040905e-03 ** NO ** 3rd-Deriv 1.86356484e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.12500,8.01809] at 690 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BrS.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrS.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrS.dat") ==> Suspected discontinuity encountered at r=1.14500162e+00 (|T^5| = 9.32595807e+00) ==> Suspected discontinuity encountered at r=1.15500162e+00 (|T^5| = 7.91021588e+00) ==> Suspected discontinuity encountered at r=1.16500162e+00 (|T^5| = 6.71879388e+00) ==> Suspected discontinuity encountered at r=1.17500162e+00 (|T^5| = 5.71480329e+00) ==> Suspected discontinuity encountered at r=1.18500162e+00 (|T^5| = 4.86743678e+00) ==> Suspected discontinuity encountered at r=1.19500162e+00 (|T^5| = 4.15133369e+00) ==> Suspected discontinuity encountered at r=1.20500162e+00 (|T^5| = 3.54519746e+00) ==> Suspected discontinuity encountered at r=1.21500162e+00 (|T^5| = 3.03154836e+00) ==> Suspected discontinuity encountered at r=1.22500162e+00 (|T^5| = 2.59558783e+00) ==> Suspected discontinuity encountered at r=1.23500162e+00 (|T^5| = 2.22514882e+00) ==> Suspected discontinuity encountered at r=1.24500162e+00 (|T^5| = 1.90990128e+00) ==> Suspected discontinuity encountered at r=1.25500162e+00 (|T^5| = 1.64134796e+00) ==> Suspected discontinuity encountered at r=1.26500162e+00 (|T^5| = 1.41220289e+00) ==> Suspected discontinuity encountered at r=1.27500162e+00 (|T^5| = 1.21651533e+00) ==> Suspected discontinuity encountered at r=1.28500162e+00 (|T^5| = 1.04913245e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrS.dat") ==> Suspected discontinuity encountered at r=1.14500162e+00 (|T^5| = 1.54236744e+02) ==> Suspected discontinuity encountered at r=1.15500162e+00 (|T^5| = 1.29685952e+02) ==> Suspected discontinuity encountered at r=1.16500162e+00 (|T^5| = 1.09203137e+02) ==> Suspected discontinuity encountered at r=1.17500162e+00 (|T^5| = 9.21105692e+01) ==> Suspected discontinuity encountered at r=1.18500162e+00 (|T^5| = 7.78019223e+01) ==> Suspected discontinuity encountered at r=1.19500162e+00 (|T^5| = 6.57704724e+01) ==> Suspected discontinuity encountered at r=1.20500162e+00 (|T^5| = 5.57438308e+01) ==> Suspected discontinuity encountered at r=1.21500162e+00 (|T^5| = 4.72422518e+01) ==> Suspected discontinuity encountered at r=1.22500162e+00 (|T^5| = 4.01510121e+01) ==> Suspected discontinuity encountered at r=1.23500162e+00 (|T^5| = 3.41155692e+01) ==> Suspected discontinuity encountered at r=1.24500162e+00 (|T^5| = 2.90673989e+01) ==> Suspected discontinuity encountered at r=1.25500162e+00 (|T^5| = 2.47746337e+01) ==> Suspected discontinuity encountered at r=1.26500162e+00 (|T^5| = 2.11500470e+01) ==> Suspected discontinuity encountered at r=1.27500162e+00 (|T^5| = 1.80735935e+01) ==> Suspected discontinuity encountered at r=1.28500162e+00 (|T^5| = 1.54723722e+01) ==> Suspected discontinuity encountered at r=1.29500162e+00 (|T^5| = 1.32570216e+01) ==> Suspected discontinuity encountered at r=1.30500162e+00 (|T^5| = 1.13592804e+01) ==> Suspected discontinuity encountered at r=1.31500162e+00 (|T^5| = 9.77137584e+00) ==> Suspected discontinuity encountered at r=1.32500162e+00 (|T^5| = 8.39229727e+00) ==> Suspected discontinuity encountered at r=1.33500162e+00 (|T^5| = 7.22395407e+00) ==> Suspected discontinuity encountered at r=1.34500162e+00 (|T^5| = 6.22751156e+00) ==> Suspected discontinuity encountered at r=1.35500162e+00 (|T^5| = 5.37157124e+00) ==> Suspected discontinuity encountered at r=1.36500162e+00 (|T^5| = 4.63580100e+00) ==> Suspected discontinuity encountered at r=1.37500162e+00 (|T^5| = 4.01175852e+00) ==> Suspected discontinuity encountered at r=1.38500162e+00 (|T^5| = 3.47156274e+00) ==> Suspected discontinuity encountered at r=1.39500162e+00 (|T^5| = 3.00178574e+00) ==> Suspected discontinuity encountered at r=1.40500162e+00 (|T^5| = 2.61302265e+00) ==> Suspected discontinuity encountered at r=1.41500162e+00 (|T^5| = 2.25603911e+00) ==> Suspected discontinuity encountered at r=1.42500162e+00 (|T^5| = 1.97219093e+00) ==> Suspected discontinuity encountered at r=1.43500162e+00 (|T^5| = 1.70817989e+00) ==> Suspected discontinuity encountered at r=1.44500162e+00 (|T^5| = 1.48768758e+00) ==> Suspected discontinuity encountered at r=1.45500162e+00 (|T^5| = 1.29953831e+00) ==> Suspected discontinuity encountered at r=1.46500162e+00 (|T^5| = 1.13059938e+00) ==> Suspected discontinuity encountered at r=7.98500162e+00 (|T^5| = 1.73548597e+01) ----------------------------------------------------------------------------------------------------- DIMER Br--Sb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.59000261e+00 -2.46454446e+00 32 64 none Cutoff separation: 9.22971000e+00 -4.53400338e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -4.53400338e-13 yes 1st-Deriv 1.56536215e-03 ** NO ** 2nd-Deriv -1.18670541e-03 ** NO ** 3rd-Deriv 1.02789582e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.29500,9.22971] at 794 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BrSb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrSb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrSb.dat") ==> Suspected discontinuity encountered at r=1.31500130e+00 (|T^5| = 3.08665009e+00) ==> Suspected discontinuity encountered at r=1.32500130e+00 (|T^5| = 2.67402659e+00) ==> Suspected discontinuity encountered at r=1.33500130e+00 (|T^5| = 2.31903535e+00) ==> Suspected discontinuity encountered at r=1.34500130e+00 (|T^5| = 2.01329112e+00) ==> Suspected discontinuity encountered at r=1.35500130e+00 (|T^5| = 1.74972138e+00) ==> Suspected discontinuity encountered at r=1.36500130e+00 (|T^5| = 1.52216853e+00) ==> Suspected discontinuity encountered at r=1.37500130e+00 (|T^5| = 1.32557943e+00) ==> Suspected discontinuity encountered at r=1.38500130e+00 (|T^5| = 1.15553970e+00) ==> Suspected discontinuity encountered at r=1.39500130e+00 (|T^5| = 1.00825385e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrSb.dat") ==> Suspected discontinuity encountered at r=1.31500130e+00 (|T^5| = 4.44434212e+01) ==> Suspected discontinuity encountered at r=1.32500130e+00 (|T^5| = 3.82464477e+01) ==> Suspected discontinuity encountered at r=1.33500130e+00 (|T^5| = 3.29029072e+01) ==> Suspected discontinuity encountered at r=1.34500130e+00 (|T^5| = 2.83484070e+01) ==> Suspected discontinuity encountered at r=1.35500130e+00 (|T^5| = 2.44866164e+01) ==> Suspected discontinuity encountered at r=1.36500130e+00 (|T^5| = 2.10997099e+01) ==> Suspected discontinuity encountered at r=1.37500130e+00 (|T^5| = 1.82883431e+01) ==> Suspected discontinuity encountered at r=1.38500130e+00 (|T^5| = 1.57978861e+01) ==> Suspected discontinuity encountered at r=1.39500130e+00 (|T^5| = 1.36929519e+01) ==> Suspected discontinuity encountered at r=1.40500130e+00 (|T^5| = 1.18867624e+01) ==> Suspected discontinuity encountered at r=1.41500130e+00 (|T^5| = 1.02964142e+01) ==> Suspected discontinuity encountered at r=1.42500130e+00 (|T^5| = 8.97319256e+00) ==> Suspected discontinuity encountered at r=1.43500130e+00 (|T^5| = 7.78695164e+00) ==> Suspected discontinuity encountered at r=1.44500130e+00 (|T^5| = 6.78130700e+00) ==> Suspected discontinuity encountered at r=1.45500130e+00 (|T^5| = 5.92062857e+00) ==> Suspected discontinuity encountered at r=1.46500130e+00 (|T^5| = 5.15067271e+00) ==> Suspected discontinuity encountered at r=1.47500130e+00 (|T^5| = 4.51198685e+00) ==> Suspected discontinuity encountered at r=1.48500130e+00 (|T^5| = 3.92510908e+00) ==> Suspected discontinuity encountered at r=1.49500130e+00 (|T^5| = 3.45136998e+00) ==> Suspected discontinuity encountered at r=1.50500130e+00 (|T^5| = 3.00984700e+00) ==> Suspected discontinuity encountered at r=1.51500130e+00 (|T^5| = 2.64080193e+00) ==> Suspected discontinuity encountered at r=1.52500130e+00 (|T^5| = 2.31467854e+00) ==> Suspected discontinuity encountered at r=1.53500130e+00 (|T^5| = 2.03701870e+00) ==> Suspected discontinuity encountered at r=1.54500130e+00 (|T^5| = 1.78097583e+00) ==> Suspected discontinuity encountered at r=1.55500130e+00 (|T^5| = 1.57442404e+00) ==> Suspected discontinuity encountered at r=1.56500130e+00 (|T^5| = 1.37789490e+00) ==> Suspected discontinuity encountered at r=1.57500130e+00 (|T^5| = 1.21861722e+00) ==> Suspected discontinuity encountered at r=1.58500130e+00 (|T^5| = 1.07096045e+00) ----------------------------------------------------------------------------------------------------- DIMER Br--Sc ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.90000417e+00 -1.80187869e+00 34 68 none Cutoff separation: 1.03344150e+01 -7.45646253e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -7.45646253e-12 yes 1st-Deriv 1.02213760e-03 ** NO ** 2nd-Deriv -6.92053410e-04 ** NO ** 3rd-Deriv 5.35362516e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.45000,10.33441] at 889 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BrSc.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrSc.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrSc.dat") ==> Suspected discontinuity encountered at r=1.47000209e+00 (|T^5| = 1.06201575e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrSc.dat") ==> Suspected discontinuity encountered at r=1.47000209e+00 (|T^5| = 1.36587778e+01) ==> Suspected discontinuity encountered at r=1.48000209e+00 (|T^5| = 1.19836271e+01) ==> Suspected discontinuity encountered at r=1.49000209e+00 (|T^5| = 1.04306332e+01) ==> Suspected discontinuity encountered at r=1.50000209e+00 (|T^5| = 9.17306509e+00) ==> Suspected discontinuity encountered at r=1.51000209e+00 (|T^5| = 7.98499924e+00) ==> Suspected discontinuity encountered at r=1.52000209e+00 (|T^5| = 7.06024822e+00) ==> Suspected discontinuity encountered at r=1.53000209e+00 (|T^5| = 6.13502073e+00) ==> Suspected discontinuity encountered at r=1.54000209e+00 (|T^5| = 5.42171863e+00) ==> Suspected discontinuity encountered at r=1.55000209e+00 (|T^5| = 4.75808050e+00) ==> Suspected discontinuity encountered at r=1.56000209e+00 (|T^5| = 4.19048130e+00) ==> Suspected discontinuity encountered at r=1.57000209e+00 (|T^5| = 3.66854232e+00) ==> Suspected discontinuity encountered at r=1.58000209e+00 (|T^5| = 3.25927942e+00) ==> Suspected discontinuity encountered at r=1.59000209e+00 (|T^5| = 2.85557342e+00) ==> Suspected discontinuity encountered at r=1.60000209e+00 (|T^5| = 2.52356122e+00) ==> Suspected discontinuity encountered at r=1.61000209e+00 (|T^5| = 2.23447881e+00) ==> Suspected discontinuity encountered at r=1.62000209e+00 (|T^5| = 1.96723887e+00) ==> Suspected discontinuity encountered at r=1.63000209e+00 (|T^5| = 1.74323403e+00) ==> Suspected discontinuity encountered at r=1.64000209e+00 (|T^5| = 1.54508351e+00) ==> Suspected discontinuity encountered at r=1.65000209e+00 (|T^5| = 1.36393327e+00) ==> Suspected discontinuity encountered at r=1.66000209e+00 (|T^5| = 1.21469559e+00) ==> Suspected discontinuity encountered at r=1.67000209e+00 (|T^5| = 1.06967733e+00) ----------------------------------------------------------------------------------------------------- DIMER Br--Se ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.40000345e+00 -2.58089998e+00 33 66 none Cutoff separation: 8.55263000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.76904092e-03 ** NO ** 2nd-Deriv -1.44730310e-03 ** NO ** 3rd-Deriv 1.35260666e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.20000,8.55263] at 736 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BrSe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrSe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrSe.dat") ==> Suspected discontinuity encountered at r=1.22000173e+00 (|T^5| = 5.35911416e+00) ==> Suspected discontinuity encountered at r=1.23000173e+00 (|T^5| = 4.59148760e+00) ==> Suspected discontinuity encountered at r=1.24000173e+00 (|T^5| = 3.93864654e+00) ==> Suspected discontinuity encountered at r=1.25000173e+00 (|T^5| = 3.38286888e+00) ==> Suspected discontinuity encountered at r=1.26000173e+00 (|T^5| = 2.90891421e+00) ==> Suspected discontinuity encountered at r=1.27000173e+00 (|T^5| = 2.50444464e+00) ==> Suspected discontinuity encountered at r=1.28000173e+00 (|T^5| = 2.15863777e+00) ==> Suspected discontinuity encountered at r=1.29000173e+00 (|T^5| = 1.86279340e+00) ==> Suspected discontinuity encountered at r=1.30000173e+00 (|T^5| = 1.60927023e+00) ==> Suspected discontinuity encountered at r=1.31000173e+00 (|T^5| = 1.39182688e+00) ==> Suspected discontinuity encountered at r=1.32000173e+00 (|T^5| = 1.20508260e+00) ==> Suspected discontinuity encountered at r=1.33000173e+00 (|T^5| = 1.04451237e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrSe.dat") ==> Suspected discontinuity encountered at r=1.22000173e+00 (|T^5| = 8.32082829e+01) ==> Suspected discontinuity encountered at r=1.23000173e+00 (|T^5| = 7.06690632e+01) ==> Suspected discontinuity encountered at r=1.24000173e+00 (|T^5| = 6.01935168e+01) ==> Suspected discontinuity encountered at r=1.25000173e+00 (|T^5| = 5.12402019e+01) ==> Suspected discontinuity encountered at r=1.26000173e+00 (|T^5| = 4.37393825e+01) ==> Suspected discontinuity encountered at r=1.27000173e+00 (|T^5| = 3.73397655e+01) ==> Suspected discontinuity encountered at r=1.28000173e+00 (|T^5| = 3.19720824e+01) ==> Suspected discontinuity encountered at r=1.29000173e+00 (|T^5| = 2.73211315e+01) ==> Suspected discontinuity encountered at r=1.30000173e+00 (|T^5| = 2.34893239e+01) ==> Suspected discontinuity encountered at r=1.31000173e+00 (|T^5| = 2.00927562e+01) ==> Suspected discontinuity encountered at r=1.32000173e+00 (|T^5| = 1.73235107e+01) ==> Suspected discontinuity encountered at r=1.33000173e+00 (|T^5| = 1.48696634e+01) ==> Suspected discontinuity encountered at r=1.34000173e+00 (|T^5| = 1.28107340e+01) ==> Suspected discontinuity encountered at r=1.35000173e+00 (|T^5| = 1.10602453e+01) ==> Suspected discontinuity encountered at r=1.36000173e+00 (|T^5| = 9.52627098e+00) ==> Suspected discontinuity encountered at r=1.37000173e+00 (|T^5| = 8.24757392e+00) ==> Suspected discontinuity encountered at r=1.38000173e+00 (|T^5| = 7.12874320e+00) ==> Suspected discontinuity encountered at r=1.39000173e+00 (|T^5| = 6.16543622e+00) ==> Suspected discontinuity encountered at r=1.40000173e+00 (|T^5| = 5.35778597e+00) ==> Suspected discontinuity encountered at r=1.41000173e+00 (|T^5| = 4.63460867e+00) ==> Suspected discontinuity encountered at r=1.42000173e+00 (|T^5| = 4.03774005e+00) ==> Suspected discontinuity encountered at r=1.43000173e+00 (|T^5| = 3.49783801e+00) ==> Suspected discontinuity encountered at r=1.44000173e+00 (|T^5| = 3.05875175e+00) ==> Suspected discontinuity encountered at r=1.45000173e+00 (|T^5| = 2.64842026e+00) ==> Suspected discontinuity encountered at r=1.46000173e+00 (|T^5| = 2.31959012e+00) ==> Suspected discontinuity encountered at r=1.47000173e+00 (|T^5| = 2.02310217e+00) ==> Suspected discontinuity encountered at r=1.48000173e+00 (|T^5| = 1.76265195e+00) ==> Suspected discontinuity encountered at r=1.49000173e+00 (|T^5| = 1.54574501e+00) ==> Suspected discontinuity encountered at r=1.50000173e+00 (|T^5| = 1.34824617e+00) ==> Suspected discontinuity encountered at r=1.51000173e+00 (|T^5| = 1.18624294e+00) ==> Suspected discontinuity encountered at r=1.52000173e+00 (|T^5| = 1.03483079e+00) ==> Suspected discontinuity encountered at r=8.52000173e+00 (|T^5| = 3.02799582e+01) ----------------------------------------------------------------------------------------------------- DIMER Br--Sg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.63000154e+00 -3.48565773e+00 32 64 none Cutoff separation: 9.37226501e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.18022773e-03 ** NO ** 2nd-Deriv -1.62774207e-03 ** NO ** 3rd-Deriv 1.38744537e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.31500,9.37227] at 806 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BrSg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrSg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrSg.dat") ==> Suspected discontinuity encountered at r=1.33500077e+00 (|T^5| = 3.94246429e+00) ==> Suspected discontinuity encountered at r=1.34500077e+00 (|T^5| = 3.42266321e+00) ==> Suspected discontinuity encountered at r=1.35500077e+00 (|T^5| = 2.97459943e+00) ==> Suspected discontinuity encountered at r=1.36500077e+00 (|T^5| = 2.58777375e+00) ==> Suspected discontinuity encountered at r=1.37500077e+00 (|T^5| = 2.25358053e+00) ==> Suspected discontinuity encountered at r=1.38500077e+00 (|T^5| = 1.96445368e+00) ==> Suspected discontinuity encountered at r=1.39500077e+00 (|T^5| = 1.71416317e+00) ==> Suspected discontinuity encountered at r=1.40500077e+00 (|T^5| = 1.49716319e+00) ==> Suspected discontinuity encountered at r=1.41500077e+00 (|T^5| = 1.30891688e+00) ==> Suspected discontinuity encountered at r=1.42500077e+00 (|T^5| = 1.14539065e+00) ==> Suspected discontinuity encountered at r=1.43500077e+00 (|T^5| = 1.00324754e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrSg.dat") ==> Suspected discontinuity encountered at r=1.33500077e+00 (|T^5| = 5.58923278e+01) ==> Suspected discontinuity encountered at r=1.34500077e+00 (|T^5| = 4.82123600e+01) ==> Suspected discontinuity encountered at r=1.35500077e+00 (|T^5| = 4.16359539e+01) ==> Suspected discontinuity encountered at r=1.36500077e+00 (|T^5| = 3.58441425e+01) ==> Suspected discontinuity encountered at r=1.37500077e+00 (|T^5| = 3.11123627e+01) ==> Suspected discontinuity encountered at r=1.38500077e+00 (|T^5| = 2.68508965e+01) ==> Suspected discontinuity encountered at r=1.39500077e+00 (|T^5| = 2.32657504e+01) ==> Suspected discontinuity encountered at r=1.40500077e+00 (|T^5| = 2.02271903e+01) ==> Suspected discontinuity encountered at r=1.41500077e+00 (|T^5| = 1.74929238e+01) ==> Suspected discontinuity encountered at r=1.42500077e+00 (|T^5| = 1.52551027e+01) ==> Suspected discontinuity encountered at r=1.43500077e+00 (|T^5| = 1.32458720e+01) ==> Suspected discontinuity encountered at r=1.44500077e+00 (|T^5| = 1.15140143e+01) ==> Suspected discontinuity encountered at r=1.45500077e+00 (|T^5| = 1.00814958e+01) ==> Suspected discontinuity encountered at r=1.46500077e+00 (|T^5| = 8.74475261e+00) ==> Suspected discontinuity encountered at r=1.47500077e+00 (|T^5| = 7.67620689e+00) ==> Suspected discontinuity encountered at r=1.48500077e+00 (|T^5| = 6.67357142e+00) ==> Suspected discontinuity encountered at r=1.49500077e+00 (|T^5| = 5.86176478e+00) ==> Suspected discontinuity encountered at r=1.50500077e+00 (|T^5| = 5.12210413e+00) ==> Suspected discontinuity encountered at r=1.51500077e+00 (|T^5| = 4.49078043e+00) ==> Suspected discontinuity encountered at r=1.52500077e+00 (|T^5| = 3.93291765e+00) ==> Suspected discontinuity encountered at r=1.53500077e+00 (|T^5| = 3.45989325e+00) ==> Suspected discontinuity encountered at r=1.54500077e+00 (|T^5| = 3.03586901e+00) ==> Suspected discontinuity encountered at r=1.55500077e+00 (|T^5| = 2.66544078e+00) ==> Suspected discontinuity encountered at r=1.56500077e+00 (|T^5| = 2.35612918e+00) ==> Suspected discontinuity encountered at r=1.57500077e+00 (|T^5| = 2.05944983e+00) ==> Suspected discontinuity encountered at r=1.58500077e+00 (|T^5| = 1.83128165e+00) ==> Suspected discontinuity encountered at r=1.59500077e+00 (|T^5| = 1.60229237e+00) ==> Suspected discontinuity encountered at r=1.60500077e+00 (|T^5| = 1.42424267e+00) ==> Suspected discontinuity encountered at r=1.61500077e+00 (|T^5| = 1.25069746e+00) ==> Suspected discontinuity encountered at r=1.62500077e+00 (|T^5| = 1.10814540e+00) ----------------------------------------------------------------------------------------------------- DIMER Br--Si ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.31000445e+00 -2.49863598e+00 32 64 none Cutoff separation: 8.23190500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.77938757e-03 ** NO ** 2nd-Deriv -1.51249918e-03 ** NO ** 3rd-Deriv 1.46805420e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.15500,8.23191] at 708 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BrSi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrSi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrSi.dat") ==> Suspected discontinuity encountered at r=1.17500222e+00 (|T^5| = 6.68094162e+00) ==> Suspected discontinuity encountered at r=1.18500222e+00 (|T^5| = 5.69039094e+00) ==> Suspected discontinuity encountered at r=1.19500222e+00 (|T^5| = 4.85323835e+00) ==> Suspected discontinuity encountered at r=1.20500222e+00 (|T^5| = 4.14466467e+00) ==> Suspected discontinuity encountered at r=1.21500222e+00 (|T^5| = 3.54418626e+00) ==> Suspected discontinuity encountered at r=1.22500222e+00 (|T^5| = 3.03453362e+00) ==> Suspected discontinuity encountered at r=1.23500222e+00 (|T^5| = 2.60147575e+00) ==> Suspected discontinuity encountered at r=1.24500222e+00 (|T^5| = 2.23294137e+00) ==> Suspected discontinuity encountered at r=1.25500222e+00 (|T^5| = 1.91896379e+00) ==> Suspected discontinuity encountered at r=1.26500222e+00 (|T^5| = 1.65110729e+00) ==> Suspected discontinuity encountered at r=1.27500222e+00 (|T^5| = 1.42230859e+00) ==> Suspected discontinuity encountered at r=1.28500222e+00 (|T^5| = 1.22664392e+00) ==> Suspected discontinuity encountered at r=1.29500222e+00 (|T^5| = 1.05908771e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrSi.dat") ==> Suspected discontinuity encountered at r=1.17500222e+00 (|T^5| = 1.07635896e+02) ==> Suspected discontinuity encountered at r=1.18500222e+00 (|T^5| = 9.09514454e+01) ==> Suspected discontinuity encountered at r=1.19500222e+00 (|T^5| = 7.69263773e+01) ==> Suspected discontinuity encountered at r=1.20500222e+00 (|T^5| = 6.51190028e+01) ==> Suspected discontinuity encountered at r=1.21500222e+00 (|T^5| = 5.52656162e+01) ==> Suspected discontinuity encountered at r=1.22500222e+00 (|T^5| = 4.68986054e+01) ==> Suspected discontinuity encountered at r=1.23500222e+00 (|T^5| = 3.99263354e+01) ==> Suspected discontinuity encountered at r=1.24500222e+00 (|T^5| = 3.39512307e+01) ==> Suspected discontinuity encountered at r=1.25500222e+00 (|T^5| = 2.89704719e+01) ==> Suspected discontinuity encountered at r=1.26500222e+00 (|T^5| = 2.47296049e+01) ==> Suspected discontinuity encountered at r=1.27500222e+00 (|T^5| = 2.11322603e+01) ==> Suspected discontinuity encountered at r=1.28500222e+00 (|T^5| = 1.80784207e+01) ==> Suspected discontinuity encountered at r=1.29500222e+00 (|T^5| = 1.55019840e+01) ==> Suspected discontinuity encountered at r=1.30500222e+00 (|T^5| = 1.32904833e+01) ==> Suspected discontinuity encountered at r=1.31500222e+00 (|T^5| = 1.14120530e+01) ==> Suspected discontinuity encountered at r=1.32500222e+00 (|T^5| = 9.81588653e+00) ==> Suspected discontinuity encountered at r=1.33500222e+00 (|T^5| = 8.44565621e+00) ==> Suspected discontinuity encountered at r=1.34500222e+00 (|T^5| = 7.28121845e+00) ==> Suspected discontinuity encountered at r=1.35500222e+00 (|T^5| = 6.28033274e+00) ==> Suspected discontinuity encountered at r=1.36500222e+00 (|T^5| = 5.41988676e+00) ==> Suspected discontinuity encountered at r=1.37500222e+00 (|T^5| = 4.69141797e+00) ==> Suspected discontinuity encountered at r=1.38500222e+00 (|T^5| = 4.05549957e+00) ==> Suspected discontinuity encountered at r=1.39500222e+00 (|T^5| = 3.51593176e+00) ==> Suspected discontinuity encountered at r=1.40500222e+00 (|T^5| = 3.04776921e+00) ==> Suspected discontinuity encountered at r=1.41500222e+00 (|T^5| = 2.64640451e+00) ==> Suspected discontinuity encountered at r=1.42500222e+00 (|T^5| = 2.29737988e+00) ==> Suspected discontinuity encountered at r=1.43500222e+00 (|T^5| = 2.00320952e+00) ==> Suspected discontinuity encountered at r=1.44500222e+00 (|T^5| = 1.73740478e+00) ==> Suspected discontinuity encountered at r=1.45500222e+00 (|T^5| = 1.52019774e+00) ==> Suspected discontinuity encountered at r=1.46500222e+00 (|T^5| = 1.32153229e+00) ==> Suspected discontinuity encountered at r=1.47500222e+00 (|T^5| = 1.15646642e+00) ==> Suspected discontinuity encountered at r=1.48500222e+00 (|T^5| = 1.00850722e+00) ----------------------------------------------------------------------------------------------------- DIMER Br--Sm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.18000233e+00 -1.01239041e+00 33 66 none Cutoff separation: 1.13322150e+01 -1.21944252e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.21944252e-12 yes 1st-Deriv 5.23723877e-04 ** NO ** 2nd-Deriv -3.23372969e-04 ** NO ** 3rd-Deriv 2.28130394e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.59000,11.33221] at 975 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BrSm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrSm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrSm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrSm.dat") ==> Suspected discontinuity encountered at r=1.61000117e+00 (|T^5| = 3.79146483e+00) ==> Suspected discontinuity encountered at r=1.62000117e+00 (|T^5| = 3.34681357e+00) ==> Suspected discontinuity encountered at r=1.63000117e+00 (|T^5| = 2.95713222e+00) ==> Suspected discontinuity encountered at r=1.64000117e+00 (|T^5| = 2.63085734e+00) ==> Suspected discontinuity encountered at r=1.65000117e+00 (|T^5| = 2.31222911e+00) ==> Suspected discontinuity encountered at r=1.66000117e+00 (|T^5| = 2.06373344e+00) ==> Suspected discontinuity encountered at r=1.67000117e+00 (|T^5| = 1.82069753e+00) ==> Suspected discontinuity encountered at r=1.68000117e+00 (|T^5| = 1.62876425e+00) ==> Suspected discontinuity encountered at r=1.69000117e+00 (|T^5| = 1.42953550e+00) ==> Suspected discontinuity encountered at r=1.70000117e+00 (|T^5| = 1.28281905e+00) ==> Suspected discontinuity encountered at r=1.71000117e+00 (|T^5| = 1.15639116e+00) ==> Suspected discontinuity encountered at r=1.13000012e+01 (|T^5| = 8.78480700e+00) ----------------------------------------------------------------------------------------------------- DIMER Br--Sn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.59000260e+00 -1.93339352e+00 32 64 none Cutoff separation: 9.22970999e+00 -8.77305455e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -8.77305455e-12 yes 1st-Deriv 1.22800019e-03 ** NO ** 2nd-Deriv -9.30950361e-04 ** NO ** 3rd-Deriv 8.06366918e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.29500,9.22971] at 794 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BrSn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrSn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrSn.dat") ==> Suspected discontinuity encountered at r=1.31500130e+00 (|T^5| = 2.42142354e+00) ==> Suspected discontinuity encountered at r=1.32500130e+00 (|T^5| = 2.09772619e+00) ==> Suspected discontinuity encountered at r=1.33500130e+00 (|T^5| = 1.81923982e+00) ==> Suspected discontinuity encountered at r=1.34500130e+00 (|T^5| = 1.57940303e+00) ==> Suspected discontinuity encountered at r=1.35500130e+00 (|T^5| = 1.37261607e+00) ==> Suspected discontinuity encountered at r=1.36500130e+00 (|T^5| = 1.19412425e+00) ==> Suspected discontinuity encountered at r=1.37500130e+00 (|T^5| = 1.03989669e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrSn.dat") ==> Suspected discontinuity encountered at r=1.31500130e+00 (|T^5| = 3.48627932e+01) ==> Suspected discontinuity encountered at r=1.32500130e+00 (|T^5| = 3.00144446e+01) ==> Suspected discontinuity encountered at r=1.33500130e+00 (|T^5| = 2.57886444e+01) ==> Suspected discontinuity encountered at r=1.34500130e+00 (|T^5| = 2.22779665e+01) ==> Suspected discontinuity encountered at r=1.35500130e+00 (|T^5| = 1.91638372e+01) ==> Suspected discontinuity encountered at r=1.36500130e+00 (|T^5| = 1.65910133e+01) ==> Suspected discontinuity encountered at r=1.37500130e+00 (|T^5| = 1.43139089e+01) ==> Suspected discontinuity encountered at r=1.38500130e+00 (|T^5| = 1.24212353e+01) ==> Suspected discontinuity encountered at r=1.39500130e+00 (|T^5| = 1.07290658e+01) ==> Suspected discontinuity encountered at r=1.40500130e+00 (|T^5| = 9.31939017e+00) ==> Suspected discontinuity encountered at r=1.41500130e+00 (|T^5| = 8.09086363e+00) ==> Suspected discontinuity encountered at r=1.42500130e+00 (|T^5| = 7.03108520e+00) ==> Suspected discontinuity encountered at r=1.43500130e+00 (|T^5| = 6.10490709e+00) ==> Suspected discontinuity encountered at r=1.44500130e+00 (|T^5| = 5.33149913e+00) ==> Suspected discontinuity encountered at r=1.45500130e+00 (|T^5| = 4.63527712e+00) ==> Suspected discontinuity encountered at r=1.46500130e+00 (|T^5| = 4.04296851e+00) ==> Suspected discontinuity encountered at r=1.47500130e+00 (|T^5| = 3.54171553e+00) ==> Suspected discontinuity encountered at r=1.48500130e+00 (|T^5| = 3.07519635e+00) ==> Suspected discontinuity encountered at r=1.49500130e+00 (|T^5| = 2.71358283e+00) ==> Suspected discontinuity encountered at r=1.50500130e+00 (|T^5| = 2.35153101e+00) ==> Suspected discontinuity encountered at r=1.51500130e+00 (|T^5| = 2.08362320e+00) ==> Suspected discontinuity encountered at r=1.52500130e+00 (|T^5| = 1.80675035e+00) ==> Suspected discontinuity encountered at r=1.53500130e+00 (|T^5| = 1.60223281e+00) ==> Suspected discontinuity encountered at r=1.54500130e+00 (|T^5| = 1.39569722e+00) ==> Suspected discontinuity encountered at r=1.55500130e+00 (|T^5| = 1.23370295e+00) ==> Suspected discontinuity encountered at r=1.56500130e+00 (|T^5| = 1.08448898e+00) ----------------------------------------------------------------------------------------------------- DIMER Br--Sr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.15000453e+00 -5.13222756e-01 33 66 none Cutoff separation: 1.12253150e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.68025771e-04 ** NO ** 2nd-Deriv -1.67073203e-04 ** NO ** 3rd-Deriv 1.18969591e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.57500,11.22532] at 966 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BrSr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrSr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrSr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrSr.dat") ==> Suspected discontinuity encountered at r=1.59500226e+00 (|T^5| = 2.06447128e+00) ==> Suspected discontinuity encountered at r=1.60500226e+00 (|T^5| = 1.83101219e+00) ==> Suspected discontinuity encountered at r=1.61500226e+00 (|T^5| = 1.60275959e+00) ==> Suspected discontinuity encountered at r=1.62500226e+00 (|T^5| = 1.42822328e+00) ==> Suspected discontinuity encountered at r=1.63500226e+00 (|T^5| = 1.26043678e+00) ==> Suspected discontinuity encountered at r=1.64500226e+00 (|T^5| = 1.11539424e+00) ----------------------------------------------------------------------------------------------------- DIMER Br--Ta ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.90000417e+00 -2.80604376e+00 34 68 none Cutoff separation: 1.03344150e+01 -1.16118586e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.16118586e-11 yes 1st-Deriv 1.59176244e-03 ** NO ** 2nd-Deriv -1.07772635e-03 ** NO ** 3rd-Deriv 8.33713527e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.45000,10.33441] at 889 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BrTa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrTa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrTa.dat") ==> Suspected discontinuity encountered at r=1.47000209e+00 (|T^5| = 1.65386397e+00) ==> Suspected discontinuity encountered at r=1.48000209e+00 (|T^5| = 1.45444028e+00) ==> Suspected discontinuity encountered at r=1.49000209e+00 (|T^5| = 1.28019322e+00) ==> Suspected discontinuity encountered at r=1.50000209e+00 (|T^5| = 1.12783073e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrTa.dat") ==> Suspected discontinuity encountered at r=1.47000209e+00 (|T^5| = 2.12719842e+01) ==> Suspected discontinuity encountered at r=1.48000209e+00 (|T^5| = 1.86582046e+01) ==> Suspected discontinuity encountered at r=1.49000209e+00 (|T^5| = 1.62448434e+01) ==> Suspected discontinuity encountered at r=1.50000209e+00 (|T^5| = 1.42857346e+01) ==> Suspected discontinuity encountered at r=1.51000209e+00 (|T^5| = 1.24354462e+01) ==> Suspected discontinuity encountered at r=1.52000209e+00 (|T^5| = 1.09926651e+01) ==> Suspected discontinuity encountered at r=1.53000209e+00 (|T^5| = 9.55675816e+00) ==> Suspected discontinuity encountered at r=1.54000209e+00 (|T^5| = 8.44098402e+00) ==> Suspected discontinuity encountered at r=1.55000209e+00 (|T^5| = 7.40980656e+00) ==> Suspected discontinuity encountered at r=1.56000209e+00 (|T^5| = 6.52821778e+00) ==> Suspected discontinuity encountered at r=1.57000209e+00 (|T^5| = 5.70983076e+00) ==> Suspected discontinuity encountered at r=1.58000209e+00 (|T^5| = 5.07666594e+00) ==> Suspected discontinuity encountered at r=1.59000209e+00 (|T^5| = 4.44988028e+00) ==> Suspected discontinuity encountered at r=1.60000209e+00 (|T^5| = 3.92406478e+00) ==> Suspected discontinuity encountered at r=1.61000209e+00 (|T^5| = 3.48445115e+00) ==> Suspected discontinuity encountered at r=1.62000209e+00 (|T^5| = 3.06338057e+00) ==> Suspected discontinuity encountered at r=1.63000209e+00 (|T^5| = 2.71059679e+00) ==> Suspected discontinuity encountered at r=1.64000209e+00 (|T^5| = 2.41198728e+00) ==> Suspected discontinuity encountered at r=1.65000209e+00 (|T^5| = 2.11854955e+00) ==> Suspected discontinuity encountered at r=1.66000209e+00 (|T^5| = 1.89581221e+00) ==> Suspected discontinuity encountered at r=1.67000209e+00 (|T^5| = 1.66345294e+00) ==> Suspected discontinuity encountered at r=1.68000209e+00 (|T^5| = 1.49422835e+00) ==> Suspected discontinuity encountered at r=1.69000209e+00 (|T^5| = 1.31197023e+00) ==> Suspected discontinuity encountered at r=1.70000209e+00 (|T^5| = 1.17416737e+00) ==> Suspected discontinuity encountered at r=1.71000209e+00 (|T^5| = 1.06101791e+00) ----------------------------------------------------------------------------------------------------- DIMER Br--Tb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.14000340e+00 -1.65936064e+00 33 66 none Cutoff separation: 1.11896650e+01 -7.19705111e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -7.19705111e-13 yes 1st-Deriv 8.69351200e-04 ** NO ** 2nd-Deriv -5.43618613e-04 ** NO ** 3rd-Deriv 3.88393071e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.57000,11.18966] at 962 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BrTb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrTb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrTb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrTb.dat") ==> Suspected discontinuity encountered at r=1.59000170e+00 (|T^5| = 6.84437692e+00) ==> Suspected discontinuity encountered at r=1.60000170e+00 (|T^5| = 6.03466814e+00) ==> Suspected discontinuity encountered at r=1.61000170e+00 (|T^5| = 5.34249034e+00) ==> Suspected discontinuity encountered at r=1.62000170e+00 (|T^5| = 4.70970254e+00) ==> Suspected discontinuity encountered at r=1.63000170e+00 (|T^5| = 4.16916501e+00) ==> Suspected discontinuity encountered at r=1.64000170e+00 (|T^5| = 3.69295335e+00) ==> Suspected discontinuity encountered at r=1.65000170e+00 (|T^5| = 3.26864924e+00) ==> Suspected discontinuity encountered at r=1.66000170e+00 (|T^5| = 2.89238772e+00) ==> Suspected discontinuity encountered at r=1.67000170e+00 (|T^5| = 2.57910591e+00) ==> Suspected discontinuity encountered at r=1.68000170e+00 (|T^5| = 2.27711600e+00) ==> Suspected discontinuity encountered at r=1.69000170e+00 (|T^5| = 2.02308276e+00) ==> Suspected discontinuity encountered at r=1.70000170e+00 (|T^5| = 1.80714180e+00) ==> Suspected discontinuity encountered at r=1.71000170e+00 (|T^5| = 1.61696723e+00) ==> Suspected discontinuity encountered at r=1.72000170e+00 (|T^5| = 1.40528938e+00) ==> Suspected discontinuity encountered at r=1.73000170e+00 (|T^5| = 1.27518507e+00) ==> Suspected discontinuity encountered at r=1.74000170e+00 (|T^5| = 1.13783467e+00) ==> Suspected discontinuity encountered at r=1.75000170e+00 (|T^5| = 1.00738760e+00) ----------------------------------------------------------------------------------------------------- DIMER Br--Tc ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.67000048e+00 -2.57892555e+00 32 64 none Cutoff separation: 9.51481500e+00 -4.38388475e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -4.38388475e-12 yes 1st-Deriv 1.58890434e-03 ** NO ** 2nd-Deriv -1.16845920e-03 ** NO ** 3rd-Deriv 9.81764781e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.33500,9.51481] at 818 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BrTc.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrTc.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrTc.dat") ==> Suspected discontinuity encountered at r=1.35500024e+00 (|T^5| = 2.63799726e+00) ==> Suspected discontinuity encountered at r=1.36500024e+00 (|T^5| = 2.29505198e+00) ==> Suspected discontinuity encountered at r=1.37500024e+00 (|T^5| = 1.99861248e+00) ==> Suspected discontinuity encountered at r=1.38500024e+00 (|T^5| = 1.74223290e+00) ==> Suspected discontinuity encountered at r=1.39500024e+00 (|T^5| = 1.52025677e+00) ==> Suspected discontinuity encountered at r=1.40500024e+00 (|T^5| = 1.32779708e+00) ==> Suspected discontinuity encountered at r=1.41500024e+00 (|T^5| = 1.16085994e+00) ==> Suspected discontinuity encountered at r=1.42500024e+00 (|T^5| = 1.01584298e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrTc.dat") ==> Suspected discontinuity encountered at r=1.35500024e+00 (|T^5| = 3.68748458e+01) ==> Suspected discontinuity encountered at r=1.36500024e+00 (|T^5| = 3.18700575e+01) ==> Suspected discontinuity encountered at r=1.37500024e+00 (|T^5| = 2.75193479e+01) ==> Suspected discontinuity encountered at r=1.38500024e+00 (|T^5| = 2.38523830e+01) ==> Suspected discontinuity encountered at r=1.39500024e+00 (|T^5| = 2.06235584e+01) ==> Suspected discontinuity encountered at r=1.40500024e+00 (|T^5| = 1.79344410e+01) ==> Suspected discontinuity encountered at r=1.41500024e+00 (|T^5| = 1.55223658e+01) ==> Suspected discontinuity encountered at r=1.42500024e+00 (|T^5| = 1.35164865e+01) ==> Suspected discontinuity encountered at r=1.43500024e+00 (|T^5| = 1.17532812e+01) ==> Suspected discontinuity encountered at r=1.44500024e+00 (|T^5| = 1.02223554e+01) ==> Suspected discontinuity encountered at r=1.45500024e+00 (|T^5| = 8.91984172e+00) ==> Suspected discontinuity encountered at r=1.46500024e+00 (|T^5| = 7.77701746e+00) ==> Suspected discontinuity encountered at r=1.47500024e+00 (|T^5| = 6.78767690e+00) ==> Suspected discontinuity encountered at r=1.48500024e+00 (|T^5| = 5.93251374e+00) ==> Suspected discontinuity encountered at r=1.49500024e+00 (|T^5| = 5.19920912e+00) ==> Suspected discontinuity encountered at r=1.50500024e+00 (|T^5| = 4.53079241e+00) ==> Suspected discontinuity encountered at r=1.51500024e+00 (|T^5| = 3.99290092e+00) ==> Suspected discontinuity encountered at r=1.52500024e+00 (|T^5| = 3.48654207e+00) ==> Suspected discontinuity encountered at r=1.53500024e+00 (|T^5| = 3.06617000e+00) ==> Suspected discontinuity encountered at r=1.54500024e+00 (|T^5| = 2.69253601e+00) ==> Suspected discontinuity encountered at r=1.55500024e+00 (|T^5| = 2.36877994e+00) ==> Suspected discontinuity encountered at r=1.56500024e+00 (|T^5| = 2.08025495e+00) ==> Suspected discontinuity encountered at r=1.57500024e+00 (|T^5| = 1.83799735e+00) ==> Suspected discontinuity encountered at r=1.58500024e+00 (|T^5| = 1.61496858e+00) ==> Suspected discontinuity encountered at r=1.59500024e+00 (|T^5| = 1.42669268e+00) ==> Suspected discontinuity encountered at r=1.60500024e+00 (|T^5| = 1.25934448e+00) ==> Suspected discontinuity encountered at r=1.61500024e+00 (|T^5| = 1.11116614e+00) ----------------------------------------------------------------------------------------------------- DIMER Br--Te ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.58000147e+00 -2.27487601e+00 32 64 none Cutoff separation: 9.19407501e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.45048809e-03 ** NO ** 2nd-Deriv -1.10391417e-03 ** NO ** 3rd-Deriv 9.59155257e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.29000,9.19408] at 791 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BrTe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrTe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrTe.dat") ==> Suspected discontinuity encountered at r=1.31000073e+00 (|T^5| = 2.92330151e+00) ==> Suspected discontinuity encountered at r=1.32000073e+00 (|T^5| = 2.53119348e+00) ==> Suspected discontinuity encountered at r=1.33000073e+00 (|T^5| = 2.19394678e+00) ==> Suspected discontinuity encountered at r=1.34000073e+00 (|T^5| = 1.90373733e+00) ==> Suspected discontinuity encountered at r=1.35000073e+00 (|T^5| = 1.65359324e+00) ==> Suspected discontinuity encountered at r=1.36000073e+00 (|T^5| = 1.43784867e+00) ==> Suspected discontinuity encountered at r=1.37000073e+00 (|T^5| = 1.25149002e+00) ==> Suspected discontinuity encountered at r=1.38000073e+00 (|T^5| = 1.09042306e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrTe.dat") ==> Suspected discontinuity encountered at r=1.31000073e+00 (|T^5| = 4.22584144e+01) ==> Suspected discontinuity encountered at r=1.32000073e+00 (|T^5| = 3.63412310e+01) ==> Suspected discontinuity encountered at r=1.33000073e+00 (|T^5| = 3.12410190e+01) ==> Suspected discontinuity encountered at r=1.34000073e+00 (|T^5| = 2.69145447e+01) ==> Suspected discontinuity encountered at r=1.35000073e+00 (|T^5| = 2.32151520e+01) ==> Suspected discontinuity encountered at r=1.36000073e+00 (|T^5| = 2.00107778e+01) ==> Suspected discontinuity encountered at r=1.37000073e+00 (|T^5| = 1.73332621e+01) ==> Suspected discontinuity encountered at r=1.38000073e+00 (|T^5| = 1.49464214e+01) ==> Suspected discontinuity encountered at r=1.39000073e+00 (|T^5| = 1.29777994e+01) ==> Suspected discontinuity encountered at r=1.40000073e+00 (|T^5| = 1.12365996e+01) ==> Suspected discontinuity encountered at r=1.41000073e+00 (|T^5| = 9.73965815e+00) ==> Suspected discontinuity encountered at r=1.42000073e+00 (|T^5| = 8.48360040e+00) ==> Suspected discontinuity encountered at r=1.43000073e+00 (|T^5| = 7.34410912e+00) ==> Suspected discontinuity encountered at r=1.44000073e+00 (|T^5| = 6.41944021e+00) ==> Suspected discontinuity encountered at r=1.45000073e+00 (|T^5| = 5.57697291e+00) ==> Suspected discontinuity encountered at r=1.46000073e+00 (|T^5| = 4.86423749e+00) ==> Suspected discontinuity encountered at r=1.47000073e+00 (|T^5| = 4.24675804e+00) ==> Suspected discontinuity encountered at r=1.48000073e+00 (|T^5| = 3.71214286e+00) ==> Suspected discontinuity encountered at r=1.49000073e+00 (|T^5| = 3.23733401e+00) ==> Suspected discontinuity encountered at r=1.50000073e+00 (|T^5| = 2.84218598e+00) ==> Suspected discontinuity encountered at r=1.51000073e+00 (|T^5| = 2.48641154e+00) ==> Suspected discontinuity encountered at r=1.52000073e+00 (|T^5| = 2.17213805e+00) ==> Suspected discontinuity encountered at r=1.53000073e+00 (|T^5| = 1.92084311e+00) ==> Suspected discontinuity encountered at r=1.54000073e+00 (|T^5| = 1.67188081e+00) ==> Suspected discontinuity encountered at r=1.55000073e+00 (|T^5| = 1.47739228e+00) ==> Suspected discontinuity encountered at r=1.56000073e+00 (|T^5| = 1.29849835e+00) ==> Suspected discontinuity encountered at r=1.57000073e+00 (|T^5| = 1.14067783e+00) ==> Suspected discontinuity encountered at r=1.58000073e+00 (|T^5| = 1.00762570e+00) ----------------------------------------------------------------------------------------------------- DIMER Br--Th ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.26000021e+00 -2.13291182e+00 33 66 none Cutoff separation: 1.16173150e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.07629563e-03 ** NO ** 2nd-Deriv -6.48257712e-04 ** NO ** 3rd-Deriv 4.45985043e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.63000,11.61732] at 999 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BrTh.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrTh.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrTh.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrTh.dat") ==> Suspected discontinuity encountered at r=1.65000010e+00 (|T^5| = 6.60268136e+00) ==> Suspected discontinuity encountered at r=1.66000010e+00 (|T^5| = 5.82573341e+00) ==> Suspected discontinuity encountered at r=1.67000010e+00 (|T^5| = 5.19813359e+00) ==> Suspected discontinuity encountered at r=1.68000010e+00 (|T^5| = 4.59140133e+00) ==> Suspected discontinuity encountered at r=1.69000010e+00 (|T^5| = 4.08513685e+00) ==> Suspected discontinuity encountered at r=1.70000010e+00 (|T^5| = 3.62682504e+00) ==> Suspected discontinuity encountered at r=1.71000010e+00 (|T^5| = 3.29123424e+00) ==> Suspected discontinuity encountered at r=1.72000010e+00 (|T^5| = 2.79899374e+00) ==> Suspected discontinuity encountered at r=1.73000010e+00 (|T^5| = 2.60136198e+00) ==> Suspected discontinuity encountered at r=1.74000010e+00 (|T^5| = 2.26588535e+00) ==> Suspected discontinuity encountered at r=1.75000010e+00 (|T^5| = 2.05836228e+00) ==> Suspected discontinuity encountered at r=1.76000010e+00 (|T^5| = 1.80793296e+00) ==> Suspected discontinuity encountered at r=1.77000010e+00 (|T^5| = 1.62557732e+00) ==> Suspected discontinuity encountered at r=1.78000010e+00 (|T^5| = 1.44667656e+00) ==> Suspected discontinuity encountered at r=1.79000010e+00 (|T^5| = 1.31318447e+00) ==> Suspected discontinuity encountered at r=1.80000010e+00 (|T^5| = 1.14678584e+00) ==> Suspected discontinuity encountered at r=1.81000010e+00 (|T^5| = 1.03964823e+00) ----------------------------------------------------------------------------------------------------- DIMER Br--Ti ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.80000403e+00 -1.52359313e+00 34 68 none Cutoff separation: 9.97806500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 8.95137948e-04 ** NO ** 2nd-Deriv -6.27713955e-04 ** NO ** 3rd-Deriv 5.02857415e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.40000,9.97807] at 858 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BrTi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrTi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrTi.dat") ==> Suspected discontinuity encountered at r=1.42000201e+00 (|T^5| = 1.13516671e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrTi.dat") ==> Suspected discontinuity encountered at r=1.42000201e+00 (|T^5| = 1.51579351e+01) ==> Suspected discontinuity encountered at r=1.43000201e+00 (|T^5| = 1.31696829e+01) ==> Suspected discontinuity encountered at r=1.44000201e+00 (|T^5| = 1.14519274e+01) ==> Suspected discontinuity encountered at r=1.45000201e+00 (|T^5| = 9.98957167e+00) ==> Suspected discontinuity encountered at r=1.46000201e+00 (|T^5| = 8.69725588e+00) ==> Suspected discontinuity encountered at r=1.47000201e+00 (|T^5| = 7.60158603e+00) ==> Suspected discontinuity encountered at r=1.48000201e+00 (|T^5| = 6.63231275e+00) ==> Suspected discontinuity encountered at r=1.49000201e+00 (|T^5| = 5.80245111e+00) ==> Suspected discontinuity encountered at r=1.50000201e+00 (|T^5| = 5.07341854e+00) ==> Suspected discontinuity encountered at r=1.51000201e+00 (|T^5| = 4.45099282e+00) ==> Suspected discontinuity encountered at r=1.52000201e+00 (|T^5| = 3.89611607e+00) ==> Suspected discontinuity encountered at r=1.53000201e+00 (|T^5| = 3.42042829e+00) ==> Suspected discontinuity encountered at r=1.54000201e+00 (|T^5| = 3.00050494e+00) ==> Suspected discontinuity encountered at r=1.55000201e+00 (|T^5| = 2.64538044e+00) ==> Suspected discontinuity encountered at r=1.56000201e+00 (|T^5| = 2.31473058e+00) ==> Suspected discontinuity encountered at r=1.57000201e+00 (|T^5| = 2.04786651e+00) ==> Suspected discontinuity encountered at r=1.58000201e+00 (|T^5| = 1.80233143e+00) ==> Suspected discontinuity encountered at r=1.59000201e+00 (|T^5| = 1.58144331e+00) ==> Suspected discontinuity encountered at r=1.60000201e+00 (|T^5| = 1.40763616e+00) ==> Suspected discontinuity encountered at r=1.61000201e+00 (|T^5| = 1.23425460e+00) ==> Suspected discontinuity encountered at r=1.62000201e+00 (|T^5| = 1.09239758e+00) ----------------------------------------------------------------------------------------------------- DIMER Br--Tl ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.65000381e+00 -1.06536632e+00 32 64 none Cutoff separation: 9.44351500e+00 -1.94101289e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.94101289e-12 yes 1st-Deriv 6.61356454e-04 ** NO ** 2nd-Deriv -4.90024808e-04 ** NO ** 3rd-Deriv 4.14838085e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.32500,9.44351] at 812 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BrTl.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrTl.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrTl.dat") ==> Suspected discontinuity encountered at r=1.34500191e+00 (|T^5| = 1.14572625e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrTl.dat") ==> Suspected discontinuity encountered at r=1.34500191e+00 (|T^5| = 1.61561227e+01) ==> Suspected discontinuity encountered at r=1.35500191e+00 (|T^5| = 1.39061124e+01) ==> Suspected discontinuity encountered at r=1.36500191e+00 (|T^5| = 1.20278093e+01) ==> Suspected discontinuity encountered at r=1.37500191e+00 (|T^5| = 1.03990913e+01) ==> Suspected discontinuity encountered at r=1.38500191e+00 (|T^5| = 8.98865704e+00) ==> Suspected discontinuity encountered at r=1.39500191e+00 (|T^5| = 7.80165169e+00) ==> Suspected discontinuity encountered at r=1.40500191e+00 (|T^5| = 6.74693981e+00) ==> Suspected discontinuity encountered at r=1.41500191e+00 (|T^5| = 5.87960930e+00) ==> Suspected discontinuity encountered at r=1.42500191e+00 (|T^5| = 5.09002215e+00) ==> Suspected discontinuity encountered at r=1.43500191e+00 (|T^5| = 4.43899200e+00) ==> Suspected discontinuity encountered at r=1.44500191e+00 (|T^5| = 3.85956313e+00) ==> Suspected discontinuity encountered at r=1.45500191e+00 (|T^5| = 3.36869768e+00) ==> Suspected discontinuity encountered at r=1.46500191e+00 (|T^5| = 2.92745978e+00) ==> Suspected discontinuity encountered at r=1.47500191e+00 (|T^5| = 2.57057917e+00) ==> Suspected discontinuity encountered at r=1.48500191e+00 (|T^5| = 2.23620023e+00) ==> Suspected discontinuity encountered at r=1.49500191e+00 (|T^5| = 1.95895441e+00) ==> Suspected discontinuity encountered at r=1.50500191e+00 (|T^5| = 1.71718716e+00) ==> Suspected discontinuity encountered at r=1.51500191e+00 (|T^5| = 1.49975923e+00) ==> Suspected discontinuity encountered at r=1.52500191e+00 (|T^5| = 1.32097747e+00) ==> Suspected discontinuity encountered at r=1.53500191e+00 (|T^5| = 1.15555829e+00) ==> Suspected discontinuity encountered at r=1.54500191e+00 (|T^5| = 1.01499769e+00) ----------------------------------------------------------------------------------------------------- DIMER Br--Tm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.10000446e+00 -1.01239043e+00 34 68 none Cutoff separation: 1.10471650e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 5.37228844e-04 ** NO ** 2nd-Deriv -3.40275903e-04 ** NO ** 3rd-Deriv 2.46183319e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.55000,11.04717] at 950 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BrTm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrTm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrTm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrTm.dat") ==> Suspected discontinuity encountered at r=1.57000223e+00 (|T^5| = 4.61100371e+00) ==> Suspected discontinuity encountered at r=1.58000223e+00 (|T^5| = 4.06574311e+00) ==> Suspected discontinuity encountered at r=1.59000223e+00 (|T^5| = 3.57647708e+00) ==> Suspected discontinuity encountered at r=1.60000223e+00 (|T^5| = 3.15860763e+00) ==> Suspected discontinuity encountered at r=1.61000223e+00 (|T^5| = 2.79015584e+00) ==> Suspected discontinuity encountered at r=1.62000223e+00 (|T^5| = 2.47156578e+00) ==> Suspected discontinuity encountered at r=1.63000223e+00 (|T^5| = 2.17042009e+00) ==> Suspected discontinuity encountered at r=1.64000223e+00 (|T^5| = 1.94003494e+00) ==> Suspected discontinuity encountered at r=1.65000223e+00 (|T^5| = 1.70573393e+00) ==> Suspected discontinuity encountered at r=1.66000223e+00 (|T^5| = 1.51718800e+00) ==> Suspected discontinuity encountered at r=1.67000223e+00 (|T^5| = 1.34145241e+00) ==> Suspected discontinuity encountered at r=1.68000223e+00 (|T^5| = 1.19835739e+00) ==> Suspected discontinuity encountered at r=1.69000223e+00 (|T^5| = 1.05598042e+00) ----------------------------------------------------------------------------------------------------- DIMER Br--Ts ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.85000410e+00 -1.56600721e+00 34 68 none Cutoff separation: 1.01562650e+01 -8.18870189e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -8.18870189e-12 yes 1st-Deriv 9.03903056e-04 ** NO ** 2nd-Deriv -6.22736011e-04 ** NO ** 3rd-Deriv 4.90189712e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.42500,10.15626] at 874 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BrTs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrTs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrTs.dat") ==> Suspected discontinuity encountered at r=1.44500205e+00 (|T^5| = 1.03673347e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrTs.dat") ==> Suspected discontinuity encountered at r=1.44500205e+00 (|T^5| = 1.35604121e+01) ==> Suspected discontinuity encountered at r=1.45500205e+00 (|T^5| = 1.18820948e+01) ==> Suspected discontinuity encountered at r=1.46500205e+00 (|T^5| = 1.03099381e+01) ==> Suspected discontinuity encountered at r=1.47500205e+00 (|T^5| = 9.03782373e+00) ==> Suspected discontinuity encountered at r=1.48500205e+00 (|T^5| = 7.87353284e+00) ==> Suspected discontinuity encountered at r=1.49500205e+00 (|T^5| = 6.91227168e+00) ==> Suspected discontinuity encountered at r=1.50500205e+00 (|T^5| = 6.02060068e+00) ==> Suspected discontinuity encountered at r=1.51500205e+00 (|T^5| = 5.31361760e+00) ==> Suspected discontinuity encountered at r=1.52500205e+00 (|T^5| = 4.61835200e+00) ==> Suspected discontinuity encountered at r=1.53500205e+00 (|T^5| = 4.09079483e+00) ==> Suspected discontinuity encountered at r=1.54500205e+00 (|T^5| = 3.56757795e+00) ==> Suspected discontinuity encountered at r=1.55500205e+00 (|T^5| = 3.15648086e+00) ==> Suspected discontinuity encountered at r=1.56500205e+00 (|T^5| = 2.75691275e+00) ==> Suspected discontinuity encountered at r=1.57500205e+00 (|T^5| = 2.44975105e+00) ==> Suspected discontinuity encountered at r=1.58500205e+00 (|T^5| = 2.14222621e+00) ==> Suspected discontinuity encountered at r=1.59500205e+00 (|T^5| = 1.89614528e+00) ==> Suspected discontinuity encountered at r=1.60500205e+00 (|T^5| = 1.67721855e+00) ==> Suspected discontinuity encountered at r=1.61500205e+00 (|T^5| = 1.47648387e+00) ==> Suspected discontinuity encountered at r=1.62500205e+00 (|T^5| = 1.30414718e+00) ==> Suspected discontinuity encountered at r=1.63500205e+00 (|T^5| = 1.16194727e+00) ==> Suspected discontinuity encountered at r=1.64500205e+00 (|T^5| = 1.02007465e+00) ==> Suspected discontinuity encountered at r=1.01250021e+01 (|T^5| = 9.75886640e+00) ----------------------------------------------------------------------------------------------------- DIMER Br--U ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.16000006e+00 -1.20448635e+00 33 66 none Cutoff separation: 1.12609650e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 6.27030061e-04 ** NO ** 2nd-Deriv -3.89621169e-04 ** NO ** 3rd-Deriv 2.76513292e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.58000,11.26097] at 969 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BrU.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrU.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrU.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrU.dat") ==> Suspected discontinuity encountered at r=1.60000003e+00 (|T^5| = 4.73431017e+00) ==> Suspected discontinuity encountered at r=1.61000003e+00 (|T^5| = 4.19359686e+00) ==> Suspected discontinuity encountered at r=1.62000003e+00 (|T^5| = 3.66791088e+00) ==> Suspected discontinuity encountered at r=1.63000003e+00 (|T^5| = 3.29377729e+00) ==> Suspected discontinuity encountered at r=1.64000003e+00 (|T^5| = 2.86864976e+00) ==> Suspected discontinuity encountered at r=1.65000003e+00 (|T^5| = 2.57380691e+00) ==> Suspected discontinuity encountered at r=1.66000003e+00 (|T^5| = 2.26505620e+00) ==> Suspected discontinuity encountered at r=1.67000003e+00 (|T^5| = 2.01328769e+00) ==> Suspected discontinuity encountered at r=1.68000003e+00 (|T^5| = 1.79334556e+00) ==> Suspected discontinuity encountered at r=1.69000003e+00 (|T^5| = 1.57776966e+00) ==> Suspected discontinuity encountered at r=1.70000003e+00 (|T^5| = 1.41327401e+00) ==> Suspected discontinuity encountered at r=1.71000003e+00 (|T^5| = 1.27782506e+00) ==> Suspected discontinuity encountered at r=1.72000003e+00 (|T^5| = 1.09269001e+00) ==> Suspected discontinuity encountered at r=1.12300000e+01 (|T^5| = 4.60555331e+00) ----------------------------------------------------------------------------------------------------- DIMER Br--V ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.73000168e+00 -2.32670434e+00 32 64 none Cutoff separation: 9.72861500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.40202216e-03 ** NO ** 2nd-Deriv -1.00837804e-03 ** NO ** 3rd-Deriv 8.28486335e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.36500,9.72862] at 837 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BrV.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrV.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrV.dat") ==> Suspected discontinuity encountered at r=1.38500084e+00 (|T^5| = 2.05248640e+00) ==> Suspected discontinuity encountered at r=1.39500084e+00 (|T^5| = 1.79097515e+00) ==> Suspected discontinuity encountered at r=1.40500084e+00 (|T^5| = 1.56425328e+00) ==> Suspected discontinuity encountered at r=1.41500084e+00 (|T^5| = 1.36759960e+00) ==> Suspected discontinuity encountered at r=1.42500084e+00 (|T^5| = 1.19676224e+00) ==> Suspected discontinuity encountered at r=1.43500084e+00 (|T^5| = 1.04824585e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrV.dat") ==> Suspected discontinuity encountered at r=1.38500084e+00 (|T^5| = 2.80844052e+01) ==> Suspected discontinuity encountered at r=1.39500084e+00 (|T^5| = 2.43267675e+01) ==> Suspected discontinuity encountered at r=1.40500084e+00 (|T^5| = 2.10887742e+01) ==> Suspected discontinuity encountered at r=1.41500084e+00 (|T^5| = 1.83067913e+01) ==> Suspected discontinuity encountered at r=1.42500084e+00 (|T^5| = 1.59347443e+01) ==> Suspected discontinuity encountered at r=1.43500084e+00 (|T^5| = 1.38180856e+01) ==> Suspected discontinuity encountered at r=1.44500084e+00 (|T^5| = 1.20697919e+01) ==> Suspected discontinuity encountered at r=1.45500084e+00 (|T^5| = 1.04807066e+01) ==> Suspected discontinuity encountered at r=1.46500084e+00 (|T^5| = 9.18271709e+00) ==> Suspected discontinuity encountered at r=1.47500084e+00 (|T^5| = 7.98783030e+00) ==> Suspected discontinuity encountered at r=1.48500084e+00 (|T^5| = 6.99693544e+00) ==> Suspected discontinuity encountered at r=1.49500084e+00 (|T^5| = 6.11171761e+00) ==> Suspected discontinuity encountered at r=1.50500084e+00 (|T^5| = 5.34616101e+00) ==> Suspected discontinuity encountered at r=1.51500084e+00 (|T^5| = 4.70378366e+00) ==> Suspected discontinuity encountered at r=1.52500084e+00 (|T^5| = 4.10733137e+00) ==> Suspected discontinuity encountered at r=1.53500084e+00 (|T^5| = 3.61129645e+00) ==> Suspected discontinuity encountered at r=1.54500084e+00 (|T^5| = 3.16935367e+00) ==> Suspected discontinuity encountered at r=1.55500084e+00 (|T^5| = 2.79675704e+00) ==> Suspected discontinuity encountered at r=1.56500084e+00 (|T^5| = 2.44619487e+00) ==> Suspected discontinuity encountered at r=1.57500084e+00 (|T^5| = 2.16799032e+00) ==> Suspected discontinuity encountered at r=1.58500084e+00 (|T^5| = 1.90041038e+00) ==> Suspected discontinuity encountered at r=1.59500084e+00 (|T^5| = 1.68199020e+00) ==> Suspected discontinuity encountered at r=1.60500084e+00 (|T^5| = 1.48371361e+00) ==> Suspected discontinuity encountered at r=1.61500084e+00 (|T^5| = 1.31110400e+00) ==> Suspected discontinuity encountered at r=1.62500084e+00 (|T^5| = 1.15581156e+00) ==> Suspected discontinuity encountered at r=1.63500084e+00 (|T^5| = 1.02840421e+00) ==> Suspected discontinuity encountered at r=9.69500084e+00 (|T^5| = 3.82629775e+00) ----------------------------------------------------------------------------------------------------- DIMER Br--W ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.82000069e+00 -3.67420579e+00 34 68 none Cutoff separation: 1.00493150e+01 -1.43135582e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.43135582e-11 yes 1st-Deriv 2.14336882e-03 ** NO ** 2nd-Deriv -1.49237029e-03 ** NO ** 3rd-Deriv 1.18722866e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.41000,10.04931] at 864 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BrW.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrW.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrW.dat") ==> Suspected discontinuity encountered at r=1.43000035e+00 (|T^5| = 2.61056024e+00) ==> Suspected discontinuity encountered at r=1.44000035e+00 (|T^5| = 2.28756714e+00) ==> Suspected discontinuity encountered at r=1.45000035e+00 (|T^5| = 2.00652115e+00) ==> Suspected discontinuity encountered at r=1.46000035e+00 (|T^5| = 1.76148660e+00) ==> Suspected discontinuity encountered at r=1.47000035e+00 (|T^5| = 1.54776747e+00) ==> Suspected discontinuity encountered at r=1.48000035e+00 (|T^5| = 1.36117251e+00) ==> Suspected discontinuity encountered at r=1.49000035e+00 (|T^5| = 1.19810435e+00) ==> Suspected discontinuity encountered at r=1.50000035e+00 (|T^5| = 1.05545314e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrW.dat") ==> Suspected discontinuity encountered at r=1.43000035e+00 (|T^5| = 3.45548035e+01) ==> Suspected discontinuity encountered at r=1.44000035e+00 (|T^5| = 3.00839724e+01) ==> Suspected discontinuity encountered at r=1.45000035e+00 (|T^5| = 2.62563489e+01) ==> Suspected discontinuity encountered at r=1.46000035e+00 (|T^5| = 2.28295808e+01) ==> Suspected discontinuity encountered at r=1.47000035e+00 (|T^5| = 1.99646318e+01) ==> Suspected discontinuity encountered at r=1.48000035e+00 (|T^5| = 1.74406461e+01) ==> Suspected discontinuity encountered at r=1.49000035e+00 (|T^5| = 1.52127153e+01) ==> Suspected discontinuity encountered at r=1.50000035e+00 (|T^5| = 1.33563392e+01) ==> Suspected discontinuity encountered at r=1.51000035e+00 (|T^5| = 1.16693738e+01) ==> Suspected discontinuity encountered at r=1.52000035e+00 (|T^5| = 1.02420942e+01) ==> Suspected discontinuity encountered at r=1.53000035e+00 (|T^5| = 8.97560729e+00) ==> Suspected discontinuity encountered at r=1.54000035e+00 (|T^5| = 7.90442943e+00) ==> Suspected discontinuity encountered at r=1.55000035e+00 (|T^5| = 6.91728387e+00) ==> Suspected discontinuity encountered at r=1.56000035e+00 (|T^5| = 6.10353897e+00) ==> Suspected discontinuity encountered at r=1.57000035e+00 (|T^5| = 5.37961342e+00) ==> Suspected discontinuity encountered at r=1.58000035e+00 (|T^5| = 4.70599948e+00) ==> Suspected discontinuity encountered at r=1.59000035e+00 (|T^5| = 4.19179043e+00) ==> Suspected discontinuity encountered at r=1.60000035e+00 (|T^5| = 3.67436868e+00) ==> Suspected discontinuity encountered at r=1.61000035e+00 (|T^5| = 3.24183273e+00) ==> Suspected discontinuity encountered at r=1.62000035e+00 (|T^5| = 2.88252871e+00) ==> Suspected discontinuity encountered at r=1.63000035e+00 (|T^5| = 2.53479992e+00) ==> Suspected discontinuity encountered at r=1.64000035e+00 (|T^5| = 2.24703820e+00) ==> Suspected discontinuity encountered at r=1.65000035e+00 (|T^5| = 1.99865009e+00) ==> Suspected discontinuity encountered at r=1.66000035e+00 (|T^5| = 1.75660412e+00) ==> Suspected discontinuity encountered at r=1.67000035e+00 (|T^5| = 1.57199716e+00) ==> Suspected discontinuity encountered at r=1.68000035e+00 (|T^5| = 1.38833042e+00) ==> Suspected discontinuity encountered at r=1.69000035e+00 (|T^5| = 1.23408769e+00) ==> Suspected discontinuity encountered at r=1.70000035e+00 (|T^5| = 1.09105671e+00) ==> Suspected discontinuity encountered at r=1.71000035e+00 (|T^5| = 1.00272666e+00) ----------------------------------------------------------------------------------------------------- DIMER Br--Xe ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.60000374e+00 -2.16754548e-01 32 64 none Cutoff separation: 9.26535000e+00 -4.85142525e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -4.85142525e-13 yes 1st-Deriv 1.37142672e-04 ** NO ** 2nd-Deriv -1.03568318e-04 ** NO ** 3rd-Deriv 8.93633278e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.30000,9.26535] at 797 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BrXe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrXe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrXe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrXe.dat") ==> Suspected discontinuity encountered at r=1.32000187e+00 (|T^5| = 3.79320591e+00) ==> Suspected discontinuity encountered at r=1.33000187e+00 (|T^5| = 3.27121779e+00) ==> Suspected discontinuity encountered at r=1.34000187e+00 (|T^5| = 2.81100750e+00) ==> Suspected discontinuity encountered at r=1.35000187e+00 (|T^5| = 2.42569853e+00) ==> Suspected discontinuity encountered at r=1.36000187e+00 (|T^5| = 2.09527274e+00) ==> Suspected discontinuity encountered at r=1.37000187e+00 (|T^5| = 1.80816126e+00) ==> Suspected discontinuity encountered at r=1.38000187e+00 (|T^5| = 1.56561974e+00) ==> Suspected discontinuity encountered at r=1.39000187e+00 (|T^5| = 1.35461954e+00) ==> Suspected discontinuity encountered at r=1.40000187e+00 (|T^5| = 1.17513551e+00) ==> Suspected discontinuity encountered at r=1.41000187e+00 (|T^5| = 1.01908846e+00) ----------------------------------------------------------------------------------------------------- DIMER Br--Y ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.10000446e+00 -2.32977080e+00 34 68 none Cutoff separation: 1.10471650e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.23630176e-03 ** NO ** 2nd-Deriv -7.83062385e-04 ** NO ** 3rd-Deriv 5.66531144e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.55000,11.04717] at 950 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BrY.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrY.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrY.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrY.dat") ==> Suspected discontinuity encountered at r=1.57000223e+00 (|T^5| = 1.06147082e+01) ==> Suspected discontinuity encountered at r=1.58000223e+00 (|T^5| = 9.35384177e+00) ==> Suspected discontinuity encountered at r=1.59000223e+00 (|T^5| = 8.23207706e+00) ==> Suspected discontinuity encountered at r=1.60000223e+00 (|T^5| = 7.27159074e+00) ==> Suspected discontinuity encountered at r=1.61000223e+00 (|T^5| = 6.41322643e+00) ==> Suspected discontinuity encountered at r=1.62000223e+00 (|T^5| = 5.69426913e+00) ==> Suspected discontinuity encountered at r=1.63000223e+00 (|T^5| = 4.99333214e+00) ==> Suspected discontinuity encountered at r=1.64000223e+00 (|T^5| = 4.46328160e+00) ==> Suspected discontinuity encountered at r=1.65000223e+00 (|T^5| = 3.92545487e+00) ==> Suspected discontinuity encountered at r=1.66000223e+00 (|T^5| = 3.49189890e+00) ==> Suspected discontinuity encountered at r=1.67000223e+00 (|T^5| = 3.08724342e+00) ==> Suspected discontinuity encountered at r=1.68000223e+00 (|T^5| = 2.75750256e+00) ==> Suspected discontinuity encountered at r=1.69000223e+00 (|T^5| = 2.43003040e+00) ==> Suspected discontinuity encountered at r=1.70000223e+00 (|T^5| = 2.16636047e+00) ==> Suspected discontinuity encountered at r=1.71000223e+00 (|T^5| = 1.96454506e+00) ==> Suspected discontinuity encountered at r=1.72000223e+00 (|T^5| = 1.67284340e+00) ==> Suspected discontinuity encountered at r=1.73000223e+00 (|T^5| = 1.54428531e+00) ==> Suspected discontinuity encountered at r=1.74000223e+00 (|T^5| = 1.37329329e+00) ==> Suspected discontinuity encountered at r=1.75000223e+00 (|T^5| = 1.20674860e+00) ==> Suspected discontinuity encountered at r=1.76000223e+00 (|T^5| = 1.08532045e+00) ----------------------------------------------------------------------------------------------------- DIMER Br--Yb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.07000105e+00 -5.06425366e-01 34 68 none Cutoff separation: 1.09402150e+01 -6.19725842e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -6.19725842e-13 yes 1st-Deriv 2.71368201e-04 ** NO ** 2nd-Deriv -1.73559841e-04 ** NO ** 3rd-Deriv 1.26828723e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.53500,10.94021] at 941 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BrYb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrYb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrYb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrYb.dat") ==> Suspected discontinuity encountered at r=1.55500053e+00 (|T^5| = 2.47746037e+00) ==> Suspected discontinuity encountered at r=1.56500053e+00 (|T^5| = 2.19139406e+00) ==> Suspected discontinuity encountered at r=1.57500053e+00 (|T^5| = 1.92304968e+00) ==> Suspected discontinuity encountered at r=1.58500053e+00 (|T^5| = 1.70006486e+00) ==> Suspected discontinuity encountered at r=1.59500053e+00 (|T^5| = 1.49215304e+00) ==> Suspected discontinuity encountered at r=1.60500053e+00 (|T^5| = 1.32410171e+00) ==> Suspected discontinuity encountered at r=1.61500053e+00 (|T^5| = 1.16786557e+00) ==> Suspected discontinuity encountered at r=1.62500053e+00 (|T^5| = 1.03227265e+00) ----------------------------------------------------------------------------------------------------- DIMER Br--Zn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.42000011e+00 -6.13783019e-01 33 66 none Cutoff separation: 8.62390000e+00 -6.19219194e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -6.19219194e-13 yes 1st-Deriv 4.17229071e-04 ** NO ** 2nd-Deriv -3.38522078e-04 ** NO ** 3rd-Deriv 3.13817751e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.21000,8.62390] at 742 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BrZn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrZn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrZn.dat") ==> Suspected discontinuity encountered at r=1.23000006e+00 (|T^5| = 1.20633854e+00) ==> Suspected discontinuity encountered at r=1.24000006e+00 (|T^5| = 1.03482315e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrZn.dat") ==> Suspected discontinuity encountered at r=1.23000006e+00 (|T^5| = 1.85858655e+01) ==> Suspected discontinuity encountered at r=1.24000006e+00 (|T^5| = 1.57969667e+01) ==> Suspected discontinuity encountered at r=1.25000006e+00 (|T^5| = 1.34719053e+01) ==> Suspected discontinuity encountered at r=1.26000006e+00 (|T^5| = 1.14897860e+01) ==> Suspected discontinuity encountered at r=1.27000006e+00 (|T^5| = 9.81168387e+00) ==> Suspected discontinuity encountered at r=1.28000006e+00 (|T^5| = 8.39557012e+00) ==> Suspected discontinuity encountered at r=1.29000006e+00 (|T^5| = 7.18505695e+00) ==> Suspected discontinuity encountered at r=1.30000006e+00 (|T^5| = 6.16399524e+00) ==> Suspected discontinuity encountered at r=1.31000006e+00 (|T^5| = 5.28586665e+00) ==> Suspected discontinuity encountered at r=1.32000006e+00 (|T^5| = 4.54655873e+00) ==> Suspected discontinuity encountered at r=1.33000006e+00 (|T^5| = 3.90844822e+00) ==> Suspected discontinuity encountered at r=1.34000006e+00 (|T^5| = 3.36743076e+00) ==> Suspected discontinuity encountered at r=1.35000006e+00 (|T^5| = 2.90265959e+00) ==> Suspected discontinuity encountered at r=1.36000006e+00 (|T^5| = 2.50626545e+00) ==> Suspected discontinuity encountered at r=1.37000006e+00 (|T^5| = 2.16470216e+00) ==> Suspected discontinuity encountered at r=1.38000006e+00 (|T^5| = 1.87313677e+00) ==> Suspected discontinuity encountered at r=1.39000006e+00 (|T^5| = 1.62112048e+00) ==> Suspected discontinuity encountered at r=1.40000006e+00 (|T^5| = 1.40713714e+00) ==> Suspected discontinuity encountered at r=1.41000006e+00 (|T^5| = 1.21731791e+00) ==> Suspected discontinuity encountered at r=1.42000006e+00 (|T^5| = 1.06034654e+00) ----------------------------------------------------------------------------------------------------- DIMER Br--Zr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.95000424e+00 -2.45002943e+00 34 68 none Cutoff separation: 1.05126150e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.36623403e-03 ** NO ** 2nd-Deriv -9.09362305e-04 ** NO ** 3rd-Deriv 6.91369985e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.47500,10.51262] at 904 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-BrZr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-BrZr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-BrZr.dat") ==> Suspected discontinuity encountered at r=1.49500212e+00 (|T^5| = 1.28798426e+00) ==> Suspected discontinuity encountered at r=1.50500212e+00 (|T^5| = 1.13515610e+00) ==> Suspected discontinuity encountered at r=1.51500212e+00 (|T^5| = 1.00127969e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-BrZr.dat") ==> Suspected discontinuity encountered at r=1.49500212e+00 (|T^5| = 1.63174011e+01) ==> Suspected discontinuity encountered at r=1.50500212e+00 (|T^5| = 1.42671754e+01) ==> Suspected discontinuity encountered at r=1.51500212e+00 (|T^5| = 1.25413800e+01) ==> Suspected discontinuity encountered at r=1.52500212e+00 (|T^5| = 1.09954823e+01) ==> Suspected discontinuity encountered at r=1.53500212e+00 (|T^5| = 9.62395904e+00) ==> Suspected discontinuity encountered at r=1.54500212e+00 (|T^5| = 8.47848643e+00) ==> Suspected discontinuity encountered at r=1.55500212e+00 (|T^5| = 7.43912570e+00) ==> Suspected discontinuity encountered at r=1.56500212e+00 (|T^5| = 6.56748036e+00) ==> Suspected discontinuity encountered at r=1.57500212e+00 (|T^5| = 5.75912928e+00) ==> Suspected discontinuity encountered at r=1.58500212e+00 (|T^5| = 5.09193845e+00) ==> Suspected discontinuity encountered at r=1.59500212e+00 (|T^5| = 4.48282383e+00) ==> Suspected discontinuity encountered at r=1.60500212e+00 (|T^5| = 3.97506102e+00) ==> Suspected discontinuity encountered at r=1.61500212e+00 (|T^5| = 3.47576366e+00) ==> Suspected discontinuity encountered at r=1.62500212e+00 (|T^5| = 3.11918547e+00) ==> Suspected discontinuity encountered at r=1.63500212e+00 (|T^5| = 2.71720840e+00) ==> Suspected discontinuity encountered at r=1.64500212e+00 (|T^5| = 2.43508685e+00) ==> Suspected discontinuity encountered at r=1.65500212e+00 (|T^5| = 2.14849550e+00) ==> Suspected discontinuity encountered at r=1.66500212e+00 (|T^5| = 1.89516342e+00) ==> Suspected discontinuity encountered at r=1.67500212e+00 (|T^5| = 1.69955947e+00) ==> Suspected discontinuity encountered at r=1.68500212e+00 (|T^5| = 1.49915497e+00) ==> Suspected discontinuity encountered at r=1.69500212e+00 (|T^5| = 1.31933169e+00) ==> Suspected discontinuity encountered at r=1.70500212e+00 (|T^5| = 1.21618395e+00) ==> Suspected discontinuity encountered at r=1.71500212e+00 (|T^5| = 1.03331656e+00) ----------------------------------------------------------------------------------------------------- DIMER C--Ca ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.52000026e+00 -9.18397251e-01 32 64 none Cutoff separation: 8.98028001e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 5.99512101e-04 ** NO ** 2nd-Deriv -4.67129820e-04 ** NO ** 3rd-Deriv 4.15534377e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.26000,8.98028] at 773 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CCa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CCa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CCa.dat") ==> Suspected discontinuity encountered at r=1.28000013e+00 (|T^5| = 1.37989415e+00) ==> Suspected discontinuity encountered at r=1.29000013e+00 (|T^5| = 1.19078186e+00) ==> Suspected discontinuity encountered at r=1.30000013e+00 (|T^5| = 1.02874810e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CCa.dat") ==> Suspected discontinuity encountered at r=1.28000013e+00 (|T^5| = 2.04199759e+01) ==> Suspected discontinuity encountered at r=1.29000013e+00 (|T^5| = 1.74857513e+01) ==> Suspected discontinuity encountered at r=1.30000013e+00 (|T^5| = 1.49946259e+01) ==> Suspected discontinuity encountered at r=1.31000013e+00 (|T^5| = 1.28556991e+01) ==> Suspected discontinuity encountered at r=1.32000013e+00 (|T^5| = 1.10676780e+01) ==> Suspected discontinuity encountered at r=1.33000013e+00 (|T^5| = 9.50317718e+00) ==> Suspected discontinuity encountered at r=1.34000013e+00 (|T^5| = 8.19546398e+00) ==> Suspected discontinuity encountered at r=1.35000013e+00 (|T^5| = 7.06517715e+00) ==> Suspected discontinuity encountered at r=1.36000013e+00 (|T^5| = 6.09002547e+00) ==> Suspected discontinuity encountered at r=1.37000013e+00 (|T^5| = 5.27349113e+00) ==> Suspected discontinuity encountered at r=1.38000013e+00 (|T^5| = 4.55668258e+00) ==> Suspected discontinuity encountered at r=1.39000013e+00 (|T^5| = 3.94053829e+00) ==> Suspected discontinuity encountered at r=1.40000013e+00 (|T^5| = 3.42510164e+00) ==> Suspected discontinuity encountered at r=1.41000013e+00 (|T^5| = 2.96479334e+00) ==> Suspected discontinuity encountered at r=1.42000013e+00 (|T^5| = 2.57739143e+00) ==> Suspected discontinuity encountered at r=1.43000013e+00 (|T^5| = 2.24246027e+00) ==> Suspected discontinuity encountered at r=1.44000013e+00 (|T^5| = 1.94754282e+00) ==> Suspected discontinuity encountered at r=1.45000013e+00 (|T^5| = 1.69959648e+00) ==> Suspected discontinuity encountered at r=1.46000013e+00 (|T^5| = 1.48090163e+00) ==> Suspected discontinuity encountered at r=1.47000013e+00 (|T^5| = 1.29153892e+00) ==> Suspected discontinuity encountered at r=1.48000013e+00 (|T^5| = 1.13024289e+00) ==> Suspected discontinuity encountered at r=8.95000013e+00 (|T^5| = 1.63691967e+00) ----------------------------------------------------------------------------------------------------- DIMER C--Cd ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.20000317e+00 -4.89843632e-01 31 62 none Cutoff separation: 7.83993000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.66273166e-04 ** NO ** 2nd-Deriv -3.26903335e-04 ** NO ** 3rd-Deriv 3.33144605e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.10000,7.83993] at 674 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CCd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CCd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CCd.dat") ==> Suspected discontinuity encountered at r=1.12000158e+00 (|T^5| = 1.80730118e+00) ==> Suspected discontinuity encountered at r=1.13000158e+00 (|T^5| = 1.52733795e+00) ==> Suspected discontinuity encountered at r=1.14000158e+00 (|T^5| = 1.29266505e+00) ==> Suspected discontinuity encountered at r=1.15000158e+00 (|T^5| = 1.09562817e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CCd.dat") ==> Suspected discontinuity encountered at r=1.12000158e+00 (|T^5| = 3.05563896e+01) ==> Suspected discontinuity encountered at r=1.13000158e+00 (|T^5| = 2.55950943e+01) ==> Suspected discontinuity encountered at r=1.14000158e+00 (|T^5| = 2.14679964e+01) ==> Suspected discontinuity encountered at r=1.15000158e+00 (|T^5| = 1.80429375e+01) ==> Suspected discontinuity encountered at r=1.16000158e+00 (|T^5| = 1.51809994e+01) ==> Suspected discontinuity encountered at r=1.17000158e+00 (|T^5| = 1.27957037e+01) ==> Suspected discontinuity encountered at r=1.18000158e+00 (|T^5| = 1.07936958e+01) ==> Suspected discontinuity encountered at r=1.19000158e+00 (|T^5| = 9.13197064e+00) ==> Suspected discontinuity encountered at r=1.20000158e+00 (|T^5| = 7.71905398e+00) ==> Suspected discontinuity encountered at r=1.21000158e+00 (|T^5| = 6.54999492e+00) ==> Suspected discontinuity encountered at r=1.22000158e+00 (|T^5| = 5.55140077e+00) ==> Suspected discontinuity encountered at r=1.23000158e+00 (|T^5| = 4.72539542e+00) ==> Suspected discontinuity encountered at r=1.24000158e+00 (|T^5| = 4.01491485e+00) ==> Suspected discontinuity encountered at r=1.25000158e+00 (|T^5| = 3.42343370e+00) ==> Suspected discontinuity encountered at r=1.26000158e+00 (|T^5| = 2.91966220e+00) ==> Suspected discontinuity encountered at r=1.27000158e+00 (|T^5| = 2.49534594e+00) ==> Suspected discontinuity encountered at r=1.28000158e+00 (|T^5| = 2.13191473e+00) ==> Suspected discontinuity encountered at r=1.29000158e+00 (|T^5| = 1.82673046e+00) ==> Suspected discontinuity encountered at r=1.30000158e+00 (|T^5| = 1.56656300e+00) ==> Suspected discontinuity encountered at r=1.31000158e+00 (|T^5| = 1.34286506e+00) ==> Suspected discontinuity encountered at r=1.32000158e+00 (|T^5| = 1.15535937e+00) ----------------------------------------------------------------------------------------------------- DIMER C--Ce ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.80000403e+00 -4.04206037e+00 34 68 none Cutoff separation: 9.97807999e+00 -1.61404622e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.61404622e-11 yes 1st-Deriv 2.37475723e-03 ** NO ** 2nd-Deriv -1.66528429e-03 ** NO ** 3rd-Deriv 1.33424525e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.40000,9.97808] at 858 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CCe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CCe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CCe.dat") ==> Suspected discontinuity encountered at r=1.42000201e+00 (|T^5| = 3.01157706e+00) ==> Suspected discontinuity encountered at r=1.43000201e+00 (|T^5| = 2.63669184e+00) ==> Suspected discontinuity encountered at r=1.44000201e+00 (|T^5| = 2.31048095e+00) ==> Suspected discontinuity encountered at r=1.45000201e+00 (|T^5| = 2.02660218e+00) ==> Suspected discontinuity encountered at r=1.46000201e+00 (|T^5| = 1.77911534e+00) ==> Suspected discontinuity encountered at r=1.47000201e+00 (|T^5| = 1.56323434e+00) ==> Suspected discontinuity encountered at r=1.48000201e+00 (|T^5| = 1.37482190e+00) ==> Suspected discontinuity encountered at r=1.49000201e+00 (|T^5| = 1.21006663e+00) ==> Suspected discontinuity encountered at r=1.50000201e+00 (|T^5| = 1.06601935e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CCe.dat") ==> Suspected discontinuity encountered at r=1.42000201e+00 (|T^5| = 4.02340753e+01) ==> Suspected discontinuity encountered at r=1.43000201e+00 (|T^5| = 3.49242024e+01) ==> Suspected discontinuity encountered at r=1.44000201e+00 (|T^5| = 3.03909213e+01) ==> Suspected discontinuity encountered at r=1.45000201e+00 (|T^5| = 2.64991547e+01) ==> Suspected discontinuity encountered at r=1.46000201e+00 (|T^5| = 2.30709387e+01) ==> Suspected discontinuity encountered at r=1.47000201e+00 (|T^5| = 2.01740846e+01) ==> Suspected discontinuity encountered at r=1.48000201e+00 (|T^5| = 1.75856875e+01) ==> Suspected discontinuity encountered at r=1.49000201e+00 (|T^5| = 1.54026976e+01) ==> Suspected discontinuity encountered at r=1.50000201e+00 (|T^5| = 1.34540989e+01) ==> Suspected discontinuity encountered at r=1.51000201e+00 (|T^5| = 1.18107885e+01) ==> Suspected discontinuity encountered at r=1.52000201e+00 (|T^5| = 1.03344231e+01) ==> Suspected discontinuity encountered at r=1.53000201e+00 (|T^5| = 9.07654507e+00) ==> Suspected discontinuity encountered at r=1.54000201e+00 (|T^5| = 7.96030602e+00) ==> Suspected discontinuity encountered at r=1.55000201e+00 (|T^5| = 7.01398893e+00) ==> Suspected discontinuity encountered at r=1.56000201e+00 (|T^5| = 6.14702964e+00) ==> Suspected discontinuity encountered at r=1.57000201e+00 (|T^5| = 5.42865059e+00) ==> Suspected discontinuity encountered at r=1.58000201e+00 (|T^5| = 4.78378679e+00) ==> Suspected discontinuity encountered at r=1.59000201e+00 (|T^5| = 4.19289834e+00) ==> Suspected discontinuity encountered at r=1.60000201e+00 (|T^5| = 3.73782024e+00) ==> Suspected discontinuity encountered at r=1.61000201e+00 (|T^5| = 3.27159364e+00) ==> Suspected discontinuity encountered at r=1.62000201e+00 (|T^5| = 2.90066466e+00) ==> Suspected discontinuity encountered at r=1.63000201e+00 (|T^5| = 2.56765789e+00) ==> Suspected discontinuity encountered at r=1.64000201e+00 (|T^5| = 2.27104678e+00) ==> Suspected discontinuity encountered at r=1.65000201e+00 (|T^5| = 2.01313503e+00) ==> Suspected discontinuity encountered at r=1.66000201e+00 (|T^5| = 1.77818639e+00) ==> Suspected discontinuity encountered at r=1.67000201e+00 (|T^5| = 1.58438771e+00) ==> Suspected discontinuity encountered at r=1.68000201e+00 (|T^5| = 1.40784028e+00) ==> Suspected discontinuity encountered at r=1.69000201e+00 (|T^5| = 1.23652033e+00) ==> Suspected discontinuity encountered at r=1.70000201e+00 (|T^5| = 1.11606773e+00) ----------------------------------------------------------------------------------------------------- DIMER C--Cf ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.44000239e+00 -1.98697582e+00 32 64 none Cutoff separation: 8.69518001e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.33960613e-03 ** NO ** 2nd-Deriv -1.07801578e-03 ** NO ** 3rd-Deriv 9.90510740e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.22000,8.69518] at 748 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CCf.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CCf.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CCf.dat") ==> Suspected discontinuity encountered at r=1.24000119e+00 (|T^5| = 3.69792482e+00) ==> Suspected discontinuity encountered at r=1.25000119e+00 (|T^5| = 3.17603584e+00) ==> Suspected discontinuity encountered at r=1.26000119e+00 (|T^5| = 2.73117060e+00) ==> Suspected discontinuity encountered at r=1.27000119e+00 (|T^5| = 2.35132272e+00) ==> Suspected discontinuity encountered at r=1.28000119e+00 (|T^5| = 2.02676226e+00) ==> Suspected discontinuity encountered at r=1.29000119e+00 (|T^5| = 1.74894240e+00) ==> Suspected discontinuity encountered at r=1.30000119e+00 (|T^5| = 1.51093794e+00) ==> Suspected discontinuity encountered at r=1.31000119e+00 (|T^5| = 1.30679973e+00) ==> Suspected discontinuity encountered at r=1.32000119e+00 (|T^5| = 1.13145234e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CCf.dat") ==> Suspected discontinuity encountered at r=1.24000119e+00 (|T^5| = 5.64801493e+01) ==> Suspected discontinuity encountered at r=1.25000119e+00 (|T^5| = 4.81232323e+01) ==> Suspected discontinuity encountered at r=1.26000119e+00 (|T^5| = 4.10630419e+01) ==> Suspected discontinuity encountered at r=1.27000119e+00 (|T^5| = 3.50632995e+01) ==> Suspected discontinuity encountered at r=1.28000119e+00 (|T^5| = 2.99888008e+01) ==> Suspected discontinuity encountered at r=1.29000119e+00 (|T^5| = 2.56942453e+01) ==> Suspected discontinuity encountered at r=1.30000119e+00 (|T^5| = 2.20110666e+01) ==> Suspected discontinuity encountered at r=1.31000119e+00 (|T^5| = 1.88966250e+01) ==> Suspected discontinuity encountered at r=1.32000119e+00 (|T^5| = 1.62471818e+01) ==> Suspected discontinuity encountered at r=1.33000119e+00 (|T^5| = 1.39599536e+01) ==> Suspected discontinuity encountered at r=1.34000119e+00 (|T^5| = 1.20387982e+01) ==> Suspected discontinuity encountered at r=1.35000119e+00 (|T^5| = 1.03736244e+01) ==> Suspected discontinuity encountered at r=1.36000119e+00 (|T^5| = 8.95287317e+00) ==> Suspected discontinuity encountered at r=1.37000119e+00 (|T^5| = 7.73553790e+00) ==> Suspected discontinuity encountered at r=1.38000119e+00 (|T^5| = 6.69661780e+00) ==> Suspected discontinuity encountered at r=1.39000119e+00 (|T^5| = 5.79241632e+00) ==> Suspected discontinuity encountered at r=1.40000119e+00 (|T^5| = 5.02205569e+00) ==> Suspected discontinuity encountered at r=1.41000119e+00 (|T^5| = 4.36000310e+00) ==> Suspected discontinuity encountered at r=1.42000119e+00 (|T^5| = 3.78497754e+00) ==> Suspected discontinuity encountered at r=1.43000119e+00 (|T^5| = 3.29004532e+00) ==> Suspected discontinuity encountered at r=1.44000119e+00 (|T^5| = 2.86351556e+00) ==> Suspected discontinuity encountered at r=1.45000119e+00 (|T^5| = 2.49526730e+00) ==> Suspected discontinuity encountered at r=1.46000119e+00 (|T^5| = 2.17433999e+00) ==> Suspected discontinuity encountered at r=1.47000119e+00 (|T^5| = 1.89756197e+00) ==> Suspected discontinuity encountered at r=1.48000119e+00 (|T^5| = 1.65813659e+00) ==> Suspected discontinuity encountered at r=1.49000119e+00 (|T^5| = 1.45003916e+00) ==> Suspected discontinuity encountered at r=1.50000119e+00 (|T^5| = 1.26790476e+00) ==> Suspected discontinuity encountered at r=1.51000119e+00 (|T^5| = 1.10931837e+00) ----------------------------------------------------------------------------------------------------- DIMER C--Cl ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.78000032e+00 -5.33860027e+00 30 60 none Cutoff separation: 6.34319500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 4.93383406e-03 ** NO ** 2nd-Deriv -5.44262984e-03 ** NO ** 3rd-Deriv 6.85489720e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [0.89000,6.34320] at 546 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CCl.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CCl.dat") ==> Suspected discontinuity encountered at r=9.10000159e-01 (|T^5| = 4.00133423e+00) ==> Suspected discontinuity encountered at r=9.20000159e-01 (|T^5| = 3.28937124e+00) ==> Suspected discontinuity encountered at r=9.30000159e-01 (|T^5| = 2.70978582e+00) ==> Suspected discontinuity encountered at r=9.40000159e-01 (|T^5| = 2.23692485e+00) ==> Suspected discontinuity encountered at r=9.50000159e-01 (|T^5| = 1.85030429e+00) ==> Suspected discontinuity encountered at r=9.60000159e-01 (|T^5| = 1.53352834e+00) ==> Suspected discontinuity encountered at r=9.70000159e-01 (|T^5| = 1.27344287e+00) ==> Suspected discontinuity encountered at r=9.80000159e-01 (|T^5| = 1.05947035e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CCl.dat") ==> Suspected discontinuity encountered at r=9.10000159e-01 (|T^5| = 7.88229081e+01) ==> Suspected discontinuity encountered at r=9.20000159e-01 (|T^5| = 6.40981204e+01) ==> Suspected discontinuity encountered at r=9.30000159e-01 (|T^5| = 5.22399635e+01) ==> Suspected discontinuity encountered at r=9.40000159e-01 (|T^5| = 4.26684137e+01) ==> Suspected discontinuity encountered at r=9.50000159e-01 (|T^5| = 3.49248582e+01) ==> Suspected discontinuity encountered at r=9.60000159e-01 (|T^5| = 2.86462664e+01) ==> Suspected discontinuity encountered at r=9.70000159e-01 (|T^5| = 2.35444883e+01) ==> Suspected discontinuity encountered at r=9.80000159e-01 (|T^5| = 1.93899902e+01) ==> Suspected discontinuity encountered at r=9.90000159e-01 (|T^5| = 1.59999427e+01) ==> Suspected discontinuity encountered at r=1.00000016e+00 (|T^5| = 1.32279050e+01) ==> Suspected discontinuity encountered at r=1.01000016e+00 (|T^5| = 1.09567636e+01) ==> Suspected discontinuity encountered at r=1.02000016e+00 (|T^5| = 9.09227735e+00) ==> Suspected discontinuity encountered at r=1.03000016e+00 (|T^5| = 7.55875620e+00) ==> Suspected discontinuity encountered at r=1.04000016e+00 (|T^5| = 6.29498648e+00) ==> Suspected discontinuity encountered at r=1.05000016e+00 (|T^5| = 5.25167403e+00) ==> Suspected discontinuity encountered at r=1.06000016e+00 (|T^5| = 4.38871136e+00) ==> Suspected discontinuity encountered at r=1.07000016e+00 (|T^5| = 3.67373862e+00) ==> Suspected discontinuity encountered at r=1.08000016e+00 (|T^5| = 3.08024876e+00) ==> Suspected discontinuity encountered at r=1.09000016e+00 (|T^5| = 2.58683743e+00) ==> Suspected discontinuity encountered at r=1.10000016e+00 (|T^5| = 2.17588452e+00) ==> Suspected discontinuity encountered at r=1.11000016e+00 (|T^5| = 1.83305834e+00) ==> Suspected discontinuity encountered at r=1.12000016e+00 (|T^5| = 1.54661094e+00) ==> Suspected discontinuity encountered at r=1.13000016e+00 (|T^5| = 1.30687484e+00) ==> Suspected discontinuity encountered at r=1.14000016e+00 (|T^5| = 1.10592430e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CCl.dat") ==> Suspected discontinuity encountered at r=9.10000159e-01 (|T^5| = 1.63898687e+03) ==> Suspected discontinuity encountered at r=9.20000159e-01 (|T^5| = 1.31839226e+03) ==> Suspected discontinuity encountered at r=9.30000159e-01 (|T^5| = 1.06290712e+03) ==> Suspected discontinuity encountered at r=9.40000159e-01 (|T^5| = 8.59092732e+02) ==> Suspected discontinuity encountered at r=9.50000159e-01 (|T^5| = 6.95727920e+02) ==> Suspected discontinuity encountered at r=9.60000159e-01 (|T^5| = 5.64791380e+02) ==> Suspected discontinuity encountered at r=9.70000159e-01 (|T^5| = 4.59436419e+02) ==> Suspected discontinuity encountered at r=9.80000159e-01 (|T^5| = 3.74527118e+02) ==> Suspected discontinuity encountered at r=9.90000159e-01 (|T^5| = 3.05929152e+02) ==> Suspected discontinuity encountered at r=1.00000016e+00 (|T^5| = 2.50433244e+02) ==> Suspected discontinuity encountered at r=1.01000016e+00 (|T^5| = 2.05392578e+02) ==> Suspected discontinuity encountered at r=1.02000016e+00 (|T^5| = 1.68774601e+02) ==> Suspected discontinuity encountered at r=1.03000016e+00 (|T^5| = 1.38948515e+02) ==> Suspected discontinuity encountered at r=1.04000016e+00 (|T^5| = 1.14633715e+02) ==> Suspected discontinuity encountered at r=1.05000016e+00 (|T^5| = 9.47056715e+01) ==> Suspected discontinuity encountered at r=1.06000016e+00 (|T^5| = 7.84223566e+01) ==> Suspected discontinuity encountered at r=1.07000016e+00 (|T^5| = 6.50295998e+01) ==> Suspected discontinuity encountered at r=1.08000016e+00 (|T^5| = 5.40160810e+01) ==> Suspected discontinuity encountered at r=1.09000016e+00 (|T^5| = 4.49642025e+01) ==> Suspected discontinuity encountered at r=1.10000016e+00 (|T^5| = 3.74712796e+01) ==> Suspected discontinuity encountered at r=1.11000016e+00 (|T^5| = 3.12885562e+01) ==> Suspected discontinuity encountered at r=1.12000016e+00 (|T^5| = 2.61634776e+01) ==> Suspected discontinuity encountered at r=1.13000016e+00 (|T^5| = 2.19154313e+01) ==> Suspected discontinuity encountered at r=1.14000016e+00 (|T^5| = 1.83861820e+01) ==> Suspected discontinuity encountered at r=1.15000016e+00 (|T^5| = 1.54438979e+01) ==> Suspected discontinuity encountered at r=1.16000016e+00 (|T^5| = 1.29963956e+01) ==> Suspected discontinuity encountered at r=1.17000016e+00 (|T^5| = 1.09535847e+01) ==> Suspected discontinuity encountered at r=1.18000016e+00 (|T^5| = 9.23971547e+00) ==> Suspected discontinuity encountered at r=1.19000016e+00 (|T^5| = 7.81079599e+00) ==> Suspected discontinuity encountered at r=1.20000016e+00 (|T^5| = 6.60997964e+00) ==> Suspected discontinuity encountered at r=1.21000016e+00 (|T^5| = 5.59899031e+00) ==> Suspected discontinuity encountered at r=1.22000016e+00 (|T^5| = 4.75581553e+00) ==> Suspected discontinuity encountered at r=1.23000016e+00 (|T^5| = 4.03507956e+00) ==> Suspected discontinuity encountered at r=1.24000016e+00 (|T^5| = 3.43766393e+00) ==> Suspected discontinuity encountered at r=1.25000016e+00 (|T^5| = 2.92706484e+00) ==> Suspected discontinuity encountered at r=1.26000016e+00 (|T^5| = 2.49606585e+00) ==> Suspected discontinuity encountered at r=1.27000016e+00 (|T^5| = 2.13218014e+00) ==> Suspected discontinuity encountered at r=1.28000016e+00 (|T^5| = 1.82397991e+00) ==> Suspected discontinuity encountered at r=1.29000016e+00 (|T^5| = 1.55991727e+00) ==> Suspected discontinuity encountered at r=1.30000016e+00 (|T^5| = 1.33877371e+00) ==> Suspected discontinuity encountered at r=1.31000016e+00 (|T^5| = 1.14758564e+00) ----------------------------------------------------------------------------------------------------- DIMER C--Cm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.45000353e+00 -3.46589082e+00 32 64 none Cutoff separation: 8.73083001e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.32712387e-03 ** NO ** 2nd-Deriv -1.86504491e-03 ** NO ** 3rd-Deriv 1.70674882e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.22500,8.73083] at 751 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CCm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CCm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CCm.dat") ==> Suspected discontinuity encountered at r=1.24500176e+00 (|T^5| = 6.27775444e+00) ==> Suspected discontinuity encountered at r=1.25500176e+00 (|T^5| = 5.39503223e+00) ==> Suspected discontinuity encountered at r=1.26500176e+00 (|T^5| = 4.64214463e+00) ==> Suspected discontinuity encountered at r=1.27500176e+00 (|T^5| = 3.99886327e+00) ==> Suspected discontinuity encountered at r=1.28500176e+00 (|T^5| = 3.44886394e+00) ==> Suspected discontinuity encountered at r=1.29500176e+00 (|T^5| = 2.97782996e+00) ==> Suspected discontinuity encountered at r=1.30500176e+00 (|T^5| = 2.57403766e+00) ==> Suspected discontinuity encountered at r=1.31500176e+00 (|T^5| = 2.22748076e+00) ==> Suspected discontinuity encountered at r=1.32500176e+00 (|T^5| = 1.92964611e+00) ==> Suspected discontinuity encountered at r=1.33500176e+00 (|T^5| = 1.67347404e+00) ==> Suspected discontinuity encountered at r=1.34500176e+00 (|T^5| = 1.45282972e+00) ==> Suspected discontinuity encountered at r=1.35500176e+00 (|T^5| = 1.26256115e+00) ==> Suspected discontinuity encountered at r=1.36500176e+00 (|T^5| = 1.09838750e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CCm.dat") ==> Suspected discontinuity encountered at r=1.24500176e+00 (|T^5| = 9.54557082e+01) ==> Suspected discontinuity encountered at r=1.25500176e+00 (|T^5| = 8.14631140e+01) ==> Suspected discontinuity encountered at r=1.26500176e+00 (|T^5| = 6.95106565e+01) ==> Suspected discontinuity encountered at r=1.27500176e+00 (|T^5| = 5.93801674e+01) ==> Suspected discontinuity encountered at r=1.28500176e+00 (|T^5| = 5.08541866e+01) ==> Suspected discontinuity encountered at r=1.29500176e+00 (|T^5| = 4.35686579e+01) ==> Suspected discontinuity encountered at r=1.30500176e+00 (|T^5| = 3.73516264e+01) ==> Suspected discontinuity encountered at r=1.31500176e+00 (|T^5| = 3.20991104e+01) ==> Suspected discontinuity encountered at r=1.32500176e+00 (|T^5| = 2.75964020e+01) ==> Suspected discontinuity encountered at r=1.33500176e+00 (|T^5| = 2.37307766e+01) ==> Suspected discontinuity encountered at r=1.34500176e+00 (|T^5| = 2.04914604e+01) ==> Suspected discontinuity encountered at r=1.35500176e+00 (|T^5| = 1.76273463e+01) ==> Suspected discontinuity encountered at r=1.36500176e+00 (|T^5| = 1.52742217e+01) ==> Suspected discontinuity encountered at r=1.37500176e+00 (|T^5| = 1.31644371e+01) ==> Suspected discontinuity encountered at r=1.38500176e+00 (|T^5| = 1.14158058e+01) ==> Suspected discontinuity encountered at r=1.39500176e+00 (|T^5| = 9.87555639e+00) ==> Suspected discontinuity encountered at r=1.40500176e+00 (|T^5| = 8.57977347e+00) ==> Suspected discontinuity encountered at r=1.41500176e+00 (|T^5| = 7.43852433e+00) ==> Suspected discontinuity encountered at r=1.42500176e+00 (|T^5| = 6.46017961e+00) ==> Suspected discontinuity encountered at r=1.43500176e+00 (|T^5| = 5.62589905e+00) ==> Suspected discontinuity encountered at r=1.44500176e+00 (|T^5| = 4.90095811e+00) ==> Suspected discontinuity encountered at r=1.45500176e+00 (|T^5| = 4.25703223e+00) ==> Suspected discontinuity encountered at r=1.46500176e+00 (|T^5| = 3.73221824e+00) ==> Suspected discontinuity encountered at r=1.47500176e+00 (|T^5| = 3.24183620e+00) ==> Suspected discontinuity encountered at r=1.48500176e+00 (|T^5| = 2.84425030e+00) ==> Suspected discontinuity encountered at r=1.49500176e+00 (|T^5| = 2.47970279e+00) ==> Suspected discontinuity encountered at r=1.50500176e+00 (|T^5| = 2.17897402e+00) ==> Suspected discontinuity encountered at r=1.51500176e+00 (|T^5| = 1.90124305e+00) ==> Suspected discontinuity encountered at r=1.52500176e+00 (|T^5| = 1.67441003e+00) ==> Suspected discontinuity encountered at r=1.53500176e+00 (|T^5| = 1.46441771e+00) ==> Suspected discontinuity encountered at r=1.54500176e+00 (|T^5| = 1.28786854e+00) ==> Suspected discontinuity encountered at r=1.55500176e+00 (|T^5| = 1.13454211e+00) ----------------------------------------------------------------------------------------------------- DIMER C--Cn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.98000060e+00 -5.09736350e-01 32 64 none Cutoff separation: 7.05591501e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 4.23503699e-04 ** NO ** 2nd-Deriv -4.19988605e-04 ** NO ** 3rd-Deriv 4.75492753e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [0.99000,7.05592] at 607 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CCn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CCn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CCn.dat") ==> Suspected discontinuity encountered at r=1.01000030e+00 (|T^5| = 3.75743707e+00) ==> Suspected discontinuity encountered at r=1.02000030e+00 (|T^5| = 3.11819925e+00) ==> Suspected discontinuity encountered at r=1.03000030e+00 (|T^5| = 2.59241104e+00) ==> Suspected discontinuity encountered at r=1.04000030e+00 (|T^5| = 2.15909533e+00) ==> Suspected discontinuity encountered at r=1.05000030e+00 (|T^5| = 1.80135256e+00) ==> Suspected discontinuity encountered at r=1.06000030e+00 (|T^5| = 1.50544724e+00) ==> Suspected discontinuity encountered at r=1.07000030e+00 (|T^5| = 1.26026119e+00) ==> Suspected discontinuity encountered at r=1.08000030e+00 (|T^5| = 1.05674684e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CCn.dat") ==> Suspected discontinuity encountered at r=1.01000030e+00 (|T^5| = 7.04155842e+01) ==> Suspected discontinuity encountered at r=1.02000030e+00 (|T^5| = 5.78684589e+01) ==> Suspected discontinuity encountered at r=1.03000030e+00 (|T^5| = 4.76433164e+01) ==> Suspected discontinuity encountered at r=1.04000030e+00 (|T^5| = 3.92986754e+01) ==> Suspected discontinuity encountered at r=1.05000030e+00 (|T^5| = 3.24843960e+01) ==> Suspected discontinuity encountered at r=1.06000030e+00 (|T^5| = 2.68829039e+01) ==> Suspected discontinuity encountered at r=1.07000030e+00 (|T^5| = 2.23024718e+01) ==> Suspected discontinuity encountered at r=1.08000030e+00 (|T^5| = 1.85287561e+01) ==> Suspected discontinuity encountered at r=1.09000030e+00 (|T^5| = 1.54147482e+01) ==> Suspected discontinuity encountered at r=1.10000030e+00 (|T^5| = 1.28550029e+01) ==> Suspected discontinuity encountered at r=1.11000030e+00 (|T^5| = 1.07302717e+01) ==> Suspected discontinuity encountered at r=1.12000030e+00 (|T^5| = 8.97505825e+00) ==> Suspected discontinuity encountered at r=1.13000030e+00 (|T^5| = 7.51731865e+00) ==> Suspected discontinuity encountered at r=1.14000030e+00 (|T^5| = 6.30731520e+00) ==> Suspected discontinuity encountered at r=1.15000030e+00 (|T^5| = 5.29799642e+00) ==> Suspected discontinuity encountered at r=1.16000030e+00 (|T^5| = 4.45970807e+00) ==> Suspected discontinuity encountered at r=1.17000030e+00 (|T^5| = 3.75723599e+00) ==> Suspected discontinuity encountered at r=1.18000030e+00 (|T^5| = 3.17171752e+00) ==> Suspected discontinuity encountered at r=1.19000030e+00 (|T^5| = 2.67935298e+00) ==> Suspected discontinuity encountered at r=1.20000030e+00 (|T^5| = 2.26891437e+00) ==> Suspected discontinuity encountered at r=1.21000030e+00 (|T^5| = 1.92185720e+00) ==> Suspected discontinuity encountered at r=1.22000030e+00 (|T^5| = 1.63180783e+00) ==> Suspected discontinuity encountered at r=1.23000030e+00 (|T^5| = 1.38554518e+00) ==> Suspected discontinuity encountered at r=1.24000030e+00 (|T^5| = 1.18026516e+00) ==> Suspected discontinuity encountered at r=1.25000030e+00 (|T^5| = 1.00457605e+00) ----------------------------------------------------------------------------------------------------- DIMER C--Co ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.01999954e+00 -2.84998269e+00 32 64 none Cutoff separation: 7.19846001e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.32094962e-03 ** NO ** 2nd-Deriv -2.25610821e-03 ** NO ** 3rd-Deriv 2.50364648e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.01000,7.19846] at 619 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CCo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CCo.dat") ==> Suspected discontinuity encountered at r=1.02999977e+00 (|T^5| = 1.05839243e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CCo.dat") ==> Suspected discontinuity encountered at r=1.02999977e+00 (|T^5| = 1.84282817e+01) ==> Suspected discontinuity encountered at r=1.03999977e+00 (|T^5| = 1.53482057e+01) ==> Suspected discontinuity encountered at r=1.04999977e+00 (|T^5| = 1.28051946e+01) ==> Suspected discontinuity encountered at r=1.05999977e+00 (|T^5| = 1.07017974e+01) ==> Suspected discontinuity encountered at r=1.06999977e+00 (|T^5| = 8.95891647e+00) ==> Suspected discontinuity encountered at r=1.07999977e+00 (|T^5| = 7.51221811e+00) ==> Suspected discontinuity encountered at r=1.08999977e+00 (|T^5| = 6.30932179e+00) ==> Suspected discontinuity encountered at r=1.09999977e+00 (|T^5| = 5.30742879e+00) ==> Suspected discontinuity encountered at r=1.10999977e+00 (|T^5| = 4.47160407e+00) ==> Suspected discontinuity encountered at r=1.11999977e+00 (|T^5| = 3.77314821e+00) ==> Suspected discontinuity encountered at r=1.12999977e+00 (|T^5| = 3.18859429e+00) ==> Suspected discontinuity encountered at r=1.13999977e+00 (|T^5| = 2.69854786e+00) ==> Suspected discontinuity encountered at r=1.14999977e+00 (|T^5| = 2.28715445e+00) ==> Suspected discontinuity encountered at r=1.15999977e+00 (|T^5| = 1.94122451e+00) ==> Suspected discontinuity encountered at r=1.16999977e+00 (|T^5| = 1.64991782e+00) ==> Suspected discontinuity encountered at r=1.17999977e+00 (|T^5| = 1.40426376e+00) ==> Suspected discontinuity encountered at r=1.18999977e+00 (|T^5| = 1.19679771e+00) ==> Suspected discontinuity encountered at r=1.19999977e+00 (|T^5| = 1.02133595e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CCo.dat") ==> Suspected discontinuity encountered at r=1.02999977e+00 (|T^5| = 3.38644150e+02) ==> Suspected discontinuity encountered at r=1.03999977e+00 (|T^5| = 2.79406091e+02) ==> Suspected discontinuity encountered at r=1.04999977e+00 (|T^5| = 2.30803103e+02) ==> Suspected discontinuity encountered at r=1.05999977e+00 (|T^5| = 1.91205274e+02) ==> Suspected discontinuity encountered at r=1.06999977e+00 (|T^5| = 1.58474368e+02) ==> Suspected discontinuity encountered at r=1.07999977e+00 (|T^5| = 1.31721240e+02) ==> Suspected discontinuity encountered at r=1.08999977e+00 (|T^5| = 1.09588727e+02) ==> Suspected discontinuity encountered at r=1.09999977e+00 (|T^5| = 9.13709155e+01) ==> Suspected discontinuity encountered at r=1.10999977e+00 (|T^5| = 7.62792676e+01) ==> Suspected discontinuity encountered at r=1.11999977e+00 (|T^5| = 6.38019198e+01) ==> Suspected discontinuity encountered at r=1.12999977e+00 (|T^5| = 5.34423293e+01) ==> Suspected discontinuity encountered at r=1.13999977e+00 (|T^5| = 4.48219887e+01) ==> Suspected discontinuity encountered at r=1.14999977e+00 (|T^5| = 3.76836988e+01) ==> Suspected discontinuity encountered at r=1.15999977e+00 (|T^5| = 3.16886378e+01) ==> Suspected discontinuity encountered at r=1.16999977e+00 (|T^5| = 2.67168348e+01) ==> Suspected discontinuity encountered at r=1.17999977e+00 (|T^5| = 2.25410847e+01) ==> Suspected discontinuity encountered at r=1.18999977e+00 (|T^5| = 1.90587534e+01) ==> Suspected discontinuity encountered at r=1.19999977e+00 (|T^5| = 1.61166636e+01) ==> Suspected discontinuity encountered at r=1.20999977e+00 (|T^5| = 1.36747211e+01) ==> Suspected discontinuity encountered at r=1.21999977e+00 (|T^5| = 1.15911424e+01) ==> Suspected discontinuity encountered at r=1.22999977e+00 (|T^5| = 9.85946972e+00) ==> Suspected discontinuity encountered at r=1.23999977e+00 (|T^5| = 8.38376879e+00) ==> Suspected discontinuity encountered at r=1.24999977e+00 (|T^5| = 7.14589499e+00) ==> Suspected discontinuity encountered at r=1.25999977e+00 (|T^5| = 6.09321968e+00) ==> Suspected discontinuity encountered at r=1.26999977e+00 (|T^5| = 5.20811056e+00) ==> Suspected discontinuity encountered at r=1.27999977e+00 (|T^5| = 4.45017518e+00) ==> Suspected discontinuity encountered at r=1.28999977e+00 (|T^5| = 3.81194439e+00) ==> Suspected discontinuity encountered at r=1.29999977e+00 (|T^5| = 3.26942524e+00) ==> Suspected discontinuity encountered at r=1.30999977e+00 (|T^5| = 2.80205170e+00) ==> Suspected discontinuity encountered at r=1.31999977e+00 (|T^5| = 2.41154232e+00) ==> Suspected discontinuity encountered at r=1.32999977e+00 (|T^5| = 2.07176579e+00) ==> Suspected discontinuity encountered at r=1.33999977e+00 (|T^5| = 1.78578130e+00) ==> Suspected discontinuity encountered at r=1.34999977e+00 (|T^5| = 1.53807002e+00) ==> Suspected discontinuity encountered at r=1.35999977e+00 (|T^5| = 1.32907444e+00) ==> Suspected discontinuity encountered at r=1.36999977e+00 (|T^5| = 1.14740581e+00) ----------------------------------------------------------------------------------------------------- DIMER C--Cr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.15000309e+00 -3.12562400e+00 31 62 none Cutoff separation: 7.66172500e+00 -1.41904717e-14 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.41904717e-14 yes 1st-Deriv 2.39154568e-03 ** NO ** 2nd-Deriv -2.18407861e-03 ** NO ** 3rd-Deriv 2.27895604e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.07500,7.66172] at 659 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CCr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CCr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CCr.dat") ==> Suspected discontinuity encountered at r=1.09500155e+00 (|T^5| = 1.34170632e+01) ==> Suspected discontinuity encountered at r=1.10500155e+00 (|T^5| = 1.12956923e+01) ==> Suspected discontinuity encountered at r=1.11500155e+00 (|T^5| = 9.52423488e+00) ==> Suspected discontinuity encountered at r=1.12500155e+00 (|T^5| = 8.04291418e+00) ==> Suspected discontinuity encountered at r=1.13500155e+00 (|T^5| = 6.80202750e+00) ==> Suspected discontinuity encountered at r=1.14500155e+00 (|T^5| = 5.76102745e+00) ==> Suspected discontinuity encountered at r=1.15500155e+00 (|T^5| = 4.88636791e+00) ==> Suspected discontinuity encountered at r=1.16500155e+00 (|T^5| = 4.15033113e+00) ==> Suspected discontinuity encountered at r=1.17500155e+00 (|T^5| = 3.53010728e+00) ==> Suspected discontinuity encountered at r=1.18500155e+00 (|T^5| = 3.00660849e+00) ==> Suspected discontinuity encountered at r=1.19500155e+00 (|T^5| = 2.56423255e+00) ==> Suspected discontinuity encountered at r=1.20500155e+00 (|T^5| = 2.18979433e+00) ==> Suspected discontinuity encountered at r=1.21500155e+00 (|T^5| = 1.87247914e+00) ==> Suspected discontinuity encountered at r=1.22500155e+00 (|T^5| = 1.60318352e+00) ==> Suspected discontinuity encountered at r=1.23500155e+00 (|T^5| = 1.37433070e+00) ==> Suspected discontinuity encountered at r=1.24500155e+00 (|T^5| = 1.17961728e+00) ==> Suspected discontinuity encountered at r=1.25500155e+00 (|T^5| = 1.01371362e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CCr.dat") ==> Suspected discontinuity encountered at r=1.09500155e+00 (|T^5| = 2.31986467e+02) ==> Suspected discontinuity encountered at r=1.10500155e+00 (|T^5| = 1.93552443e+02) ==> Suspected discontinuity encountered at r=1.11500155e+00 (|T^5| = 1.61707832e+02) ==> Suspected discontinuity encountered at r=1.12500155e+00 (|T^5| = 1.35395320e+02) ==> Suspected discontinuity encountered at r=1.13500155e+00 (|T^5| = 1.13483806e+02) ==> Suspected discontinuity encountered at r=1.14500155e+00 (|T^5| = 9.52656472e+01) ==> Suspected discontinuity encountered at r=1.15500155e+00 (|T^5| = 8.01236808e+01) ==> Suspected discontinuity encountered at r=1.16500155e+00 (|T^5| = 6.74806831e+01) ==> Suspected discontinuity encountered at r=1.17500155e+00 (|T^5| = 5.68841108e+01) ==> Suspected discontinuity encountered at r=1.18500155e+00 (|T^5| = 4.80678506e+01) ==> Suspected discontinuity encountered at r=1.19500155e+00 (|T^5| = 4.06351156e+01) ==> Suspected discontinuity encountered at r=1.20500155e+00 (|T^5| = 3.44323227e+01) ==> Suspected discontinuity encountered at r=1.21500155e+00 (|T^5| = 2.91873909e+01) ==> Suspected discontinuity encountered at r=1.22500155e+00 (|T^5| = 2.47958714e+01) ==> Suspected discontinuity encountered at r=1.23500155e+00 (|T^5| = 2.10796450e+01) ==> Suspected discontinuity encountered at r=1.24500155e+00 (|T^5| = 1.79531066e+01) ==> Suspected discontinuity encountered at r=1.25500155e+00 (|T^5| = 1.53052062e+01) ==> Suspected discontinuity encountered at r=1.26500155e+00 (|T^5| = 1.30625233e+01) ==> Suspected discontinuity encountered at r=1.27500155e+00 (|T^5| = 1.11632902e+01) ==> Suspected discontinuity encountered at r=1.28500155e+00 (|T^5| = 9.56228962e+00) ==> Suspected discontinuity encountered at r=1.29500155e+00 (|T^5| = 8.17866261e+00) ==> Suspected discontinuity encountered at r=1.30500155e+00 (|T^5| = 7.02686867e+00) ==> Suspected discontinuity encountered at r=1.31500155e+00 (|T^5| = 6.02704171e+00) ==> Suspected discontinuity encountered at r=1.32500155e+00 (|T^5| = 5.18720194e+00) ==> Suspected discontinuity encountered at r=1.33500155e+00 (|T^5| = 4.46109122e+00) ==> Suspected discontinuity encountered at r=1.34500155e+00 (|T^5| = 3.84488853e+00) ==> Suspected discontinuity encountered at r=1.35500155e+00 (|T^5| = 3.32000226e+00) ==> Suspected discontinuity encountered at r=1.36500155e+00 (|T^5| = 2.85971941e+00) ==> Suspected discontinuity encountered at r=1.37500155e+00 (|T^5| = 2.48116574e+00) ==> Suspected discontinuity encountered at r=1.38500155e+00 (|T^5| = 2.13915691e+00) ==> Suspected discontinuity encountered at r=1.39500155e+00 (|T^5| = 1.85846043e+00) ==> Suspected discontinuity encountered at r=1.40500155e+00 (|T^5| = 1.60971583e+00) ==> Suspected discontinuity encountered at r=1.41500155e+00 (|T^5| = 1.39697744e+00) ==> Suspected discontinuity encountered at r=1.42500155e+00 (|T^5| = 1.21391930e+00) ==> Suspected discontinuity encountered at r=1.43500155e+00 (|T^5| = 1.05652206e+00) ----------------------------------------------------------------------------------------------------- DIMER C--Cs ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.20000460e+00 -1.62746250e+00 34 68 none Cutoff separation: 1.14034800e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 8.36654326e-04 ** NO ** 2nd-Deriv -5.13368835e-04 ** NO ** 3rd-Deriv 3.59816118e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.60000,11.40348] at 981 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CCs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CCs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CCs.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CCs.dat") ==> Suspected discontinuity encountered at r=1.62000230e+00 (|T^5| = 5.79237121e+00) ==> Suspected discontinuity encountered at r=1.63000230e+00 (|T^5| = 5.14310585e+00) ==> Suspected discontinuity encountered at r=1.64000230e+00 (|T^5| = 4.53208998e+00) ==> Suspected discontinuity encountered at r=1.65000230e+00 (|T^5| = 4.03778631e+00) ==> Suspected discontinuity encountered at r=1.66000230e+00 (|T^5| = 3.54879783e+00) ==> Suspected discontinuity encountered at r=1.67000230e+00 (|T^5| = 3.18195239e+00) ==> Suspected discontinuity encountered at r=1.68000230e+00 (|T^5| = 2.80228849e+00) ==> Suspected discontinuity encountered at r=1.69000230e+00 (|T^5| = 2.48353401e+00) ==> Suspected discontinuity encountered at r=1.70000230e+00 (|T^5| = 2.22845053e+00) ==> Suspected discontinuity encountered at r=1.71000230e+00 (|T^5| = 2.00655870e+00) ==> Suspected discontinuity encountered at r=1.72000230e+00 (|T^5| = 1.69727200e+00) ==> Suspected discontinuity encountered at r=1.73000230e+00 (|T^5| = 1.59361358e+00) ==> Suspected discontinuity encountered at r=1.74000230e+00 (|T^5| = 1.39944671e+00) ==> Suspected discontinuity encountered at r=1.75000230e+00 (|T^5| = 1.23113642e+00) ==> Suspected discontinuity encountered at r=1.76000230e+00 (|T^5| = 1.11694034e+00) ==> Suspected discontinuity encountered at r=1.13700023e+01 (|T^5| = 5.78144412e+00) ----------------------------------------------------------------------------------------------------- DIMER C--Cu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.08000075e+00 -3.60526205e+00 31 62 none Cutoff separation: 7.41227501e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.85134759e-03 ** NO ** 2nd-Deriv -2.69172713e-03 ** NO ** 3rd-Deriv 2.90093477e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.04000,7.41228] at 638 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CCu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CCu.dat") ==> Suspected discontinuity encountered at r=1.06000037e+00 (|T^5| = 1.13699179e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CCu.dat") ==> Suspected discontinuity encountered at r=1.06000037e+00 (|T^5| = 1.92383977e+01) ==> Suspected discontinuity encountered at r=1.07000037e+00 (|T^5| = 1.61053473e+01) ==> Suspected discontinuity encountered at r=1.08000037e+00 (|T^5| = 1.35048173e+01) ==> Suspected discontinuity encountered at r=1.09000037e+00 (|T^5| = 1.13424767e+01) ==> Suspected discontinuity encountered at r=1.10000037e+00 (|T^5| = 9.54141554e+00) ==> Suspected discontinuity encountered at r=1.11000037e+00 (|T^5| = 8.03896031e+00) ==> Suspected discontinuity encountered at r=1.12000037e+00 (|T^5| = 6.78333860e+00) ==> Suspected discontinuity encountered at r=1.13000037e+00 (|T^5| = 5.73251585e+00) ==> Suspected discontinuity encountered at r=1.14000037e+00 (|T^5| = 4.85158716e+00) ==> Suspected discontinuity encountered at r=1.15000037e+00 (|T^5| = 4.11199092e+00) ==> Suspected discontinuity encountered at r=1.16000037e+00 (|T^5| = 3.49013044e+00) ==> Suspected discontinuity encountered at r=1.17000037e+00 (|T^5| = 2.96642308e+00) ==> Suspected discontinuity encountered at r=1.18000037e+00 (|T^5| = 2.52481732e+00) ==> Suspected discontinuity encountered at r=1.19000037e+00 (|T^5| = 2.15180739e+00) ==> Suspected discontinuity encountered at r=1.20000037e+00 (|T^5| = 1.83639274e+00) ==> Suspected discontinuity encountered at r=1.21000037e+00 (|T^5| = 1.56922821e+00) ==> Suspected discontinuity encountered at r=1.22000037e+00 (|T^5| = 1.34266755e+00) ==> Suspected discontinuity encountered at r=1.23000037e+00 (|T^5| = 1.15027622e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CCu.dat") ==> Suspected discontinuity encountered at r=1.06000037e+00 (|T^5| = 3.43517844e+02) ==> Suspected discontinuity encountered at r=1.07000037e+00 (|T^5| = 2.85024217e+02) ==> Suspected discontinuity encountered at r=1.08000037e+00 (|T^5| = 2.36687558e+02) ==> Suspected discontinuity encountered at r=1.09000037e+00 (|T^5| = 1.97052217e+02) ==> Suspected discontinuity encountered at r=1.10000037e+00 (|T^5| = 1.64211149e+02) ==> Suspected discontinuity encountered at r=1.11000037e+00 (|T^5| = 1.37155407e+02) ==> Suspected discontinuity encountered at r=1.12000037e+00 (|T^5| = 1.14679081e+02) ==> Suspected discontinuity encountered at r=1.13000037e+00 (|T^5| = 9.60624589e+01) ==> Suspected discontinuity encountered at r=1.14000037e+00 (|T^5| = 8.06055038e+01) ==> Suspected discontinuity encountered at r=1.15000037e+00 (|T^5| = 6.77158653e+01) ==> Suspected discontinuity encountered at r=1.16000037e+00 (|T^5| = 5.69784729e+01) ==> Suspected discontinuity encountered at r=1.17000037e+00 (|T^5| = 4.80306813e+01) ==> Suspected discontinuity encountered at r=1.18000037e+00 (|T^5| = 4.05273523e+01) ==> Suspected discontinuity encountered at r=1.19000037e+00 (|T^5| = 3.42488399e+01) ==> Suspected discontinuity encountered at r=1.20000037e+00 (|T^5| = 2.89958705e+01) ==> Suspected discontinuity encountered at r=1.21000037e+00 (|T^5| = 2.45668994e+01) ==> Suspected discontinuity encountered at r=1.22000037e+00 (|T^5| = 2.08505262e+01) ==> Suspected discontinuity encountered at r=1.23000037e+00 (|T^5| = 1.77187998e+01) ==> Suspected discontinuity encountered at r=1.24000037e+00 (|T^5| = 1.50786374e+01) ==> Suspected discontinuity encountered at r=1.25000037e+00 (|T^5| = 1.28424297e+01) ==> Suspected discontinuity encountered at r=1.26000037e+00 (|T^5| = 1.09634859e+01) ==> Suspected discontinuity encountered at r=1.27000037e+00 (|T^5| = 9.35473458e+00) ==> Suspected discontinuity encountered at r=1.28000037e+00 (|T^5| = 8.00777615e+00) ==> Suspected discontinuity encountered at r=1.29000037e+00 (|T^5| = 6.85266138e+00) ==> Suspected discontinuity encountered at r=1.30000037e+00 (|T^5| = 5.87710841e+00) ==> Suspected discontinuity encountered at r=1.31000037e+00 (|T^5| = 5.04076988e+00) ==> Suspected discontinuity encountered at r=1.32000037e+00 (|T^5| = 4.33439569e+00) ==> Suspected discontinuity encountered at r=1.33000037e+00 (|T^5| = 3.72715921e+00) ==> Suspected discontinuity encountered at r=1.34000037e+00 (|T^5| = 3.20869026e+00) ==> Suspected discontinuity encountered at r=1.35000037e+00 (|T^5| = 2.76949094e+00) ==> Suspected discontinuity encountered at r=1.36000037e+00 (|T^5| = 2.38656982e+00) ==> Suspected discontinuity encountered at r=1.37000037e+00 (|T^5| = 2.06544619e+00) ==> Suspected discontinuity encountered at r=1.38000037e+00 (|T^5| = 1.78351749e+00) ==> Suspected discontinuity encountered at r=1.39000037e+00 (|T^5| = 1.54702697e+00) ==> Suspected discontinuity encountered at r=1.40000037e+00 (|T^5| = 1.33729977e+00) ==> Suspected discontinuity encountered at r=1.41000037e+00 (|T^5| = 1.16359642e+00) ==> Suspected discontinuity encountered at r=1.42000037e+00 (|T^5| = 1.00940639e+00) ==> Suspected discontinuity encountered at r=7.38000037e+00 (|T^5| = 6.69540699e+01) ----------------------------------------------------------------------------------------------------- DIMER C--Db ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.25000324e+00 -4.78593551e+00 31 62 none Cutoff separation: 8.01808000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.49917874e-03 ** NO ** 2nd-Deriv -3.05365991e-03 ** NO ** 3rd-Deriv 3.04298596e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.12500,8.01808] at 690 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CDb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CDb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CDb.dat") ==> Suspected discontinuity encountered at r=1.14500162e+00 (|T^5| = 1.52257210e+01) ==> Suspected discontinuity encountered at r=1.15500162e+00 (|T^5| = 1.29143324e+01) ==> Suspected discontinuity encountered at r=1.16500162e+00 (|T^5| = 1.09692276e+01) ==> Suspected discontinuity encountered at r=1.17500162e+00 (|T^5| = 9.33006716e+00) ==> Suspected discontinuity encountered at r=1.18500162e+00 (|T^5| = 7.94666297e+00) ==> Suspected discontinuity encountered at r=1.19500162e+00 (|T^5| = 6.77752905e+00) ==> Suspected discontinuity encountered at r=1.20500162e+00 (|T^5| = 5.78795152e+00) ==> Suspected discontinuity encountered at r=1.21500162e+00 (|T^5| = 4.94935163e+00) ==> Suspected discontinuity encountered at r=1.22500162e+00 (|T^5| = 4.23759745e+00) ==> Suspected discontinuity encountered at r=1.23500162e+00 (|T^5| = 3.63281924e+00) ==> Suspected discontinuity encountered at r=1.24500162e+00 (|T^5| = 3.11812998e+00) ==> Suspected discontinuity encountered at r=1.25500162e+00 (|T^5| = 2.67969335e+00) ==> Suspected discontinuity encountered at r=1.26500162e+00 (|T^5| = 2.30558499e+00) ==> Suspected discontinuity encountered at r=1.27500162e+00 (|T^5| = 1.98610436e+00) ==> Suspected discontinuity encountered at r=1.28500162e+00 (|T^5| = 1.71282712e+00) ==> Suspected discontinuity encountered at r=1.29500162e+00 (|T^5| = 1.47887386e+00) ==> Suspected discontinuity encountered at r=1.30500162e+00 (|T^5| = 1.27828692e+00) ==> Suspected discontinuity encountered at r=1.31500162e+00 (|T^5| = 1.10614049e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CDb.dat") ==> Suspected discontinuity encountered at r=1.14500162e+00 (|T^5| = 2.51820259e+02) ==> Suspected discontinuity encountered at r=1.15500162e+00 (|T^5| = 2.11713388e+02) ==> Suspected discontinuity encountered at r=1.16500162e+00 (|T^5| = 1.78299782e+02) ==> Suspected discontinuity encountered at r=1.17500162e+00 (|T^5| = 1.50372085e+02) ==> Suspected discontinuity encountered at r=1.18500162e+00 (|T^5| = 1.27025455e+02) ==> Suspected discontinuity encountered at r=1.19500162e+00 (|T^5| = 1.07373194e+02) ==> Suspected discontinuity encountered at r=1.20500162e+00 (|T^5| = 9.10159031e+01) ==> Suspected discontinuity encountered at r=1.21500162e+00 (|T^5| = 7.71199077e+01) ==> Suspected discontinuity encountered at r=1.22500162e+00 (|T^5| = 6.55579665e+01) ==> Suspected discontinuity encountered at r=1.23500162e+00 (|T^5| = 5.56924553e+01) ==> Suspected discontinuity encountered at r=1.24500162e+00 (|T^5| = 4.74606234e+01) ==> Suspected discontinuity encountered at r=1.25500162e+00 (|T^5| = 4.04438705e+01) ==> Suspected discontinuity encountered at r=1.26500162e+00 (|T^5| = 3.45308157e+01) ==> Suspected discontinuity encountered at r=1.27500162e+00 (|T^5| = 2.95096632e+01) ==> Suspected discontinuity encountered at r=1.28500162e+00 (|T^5| = 2.52561398e+01) ==> Suspected discontinuity encountered at r=1.29500162e+00 (|T^5| = 2.16471470e+01) ==> Suspected discontinuity encountered at r=1.30500162e+00 (|T^5| = 1.85438216e+01) ==> Suspected discontinuity encountered at r=1.31500162e+00 (|T^5| = 1.59524408e+01) ==> Suspected discontinuity encountered at r=1.32500162e+00 (|T^5| = 1.37033671e+01) ==> Suspected discontinuity encountered at r=1.33500162e+00 (|T^5| = 1.17923992e+01) ==> Suspected discontinuity encountered at r=1.34500162e+00 (|T^5| = 1.01670905e+01) ==> Suspected discontinuity encountered at r=1.35500162e+00 (|T^5| = 8.76985637e+00) ==> Suspected discontinuity encountered at r=1.36500162e+00 (|T^5| = 7.56940344e+00) ==> Suspected discontinuity encountered at r=1.37500162e+00 (|T^5| = 6.54858459e+00) ==> Suspected discontinuity encountered at r=1.38500162e+00 (|T^5| = 5.66822746e+00) ==> Suspected discontinuity encountered at r=1.39500162e+00 (|T^5| = 4.90039953e+00) ==> Suspected discontinuity encountered at r=1.40500162e+00 (|T^5| = 4.26670851e+00) ==> Suspected discontinuity encountered at r=1.41500162e+00 (|T^5| = 3.68224548e+00) ==> Suspected discontinuity encountered at r=1.42500162e+00 (|T^5| = 3.22116292e+00) ==> Suspected discontinuity encountered at r=1.43500162e+00 (|T^5| = 2.78752600e+00) ==> Suspected discontinuity encountered at r=1.44500162e+00 (|T^5| = 2.42956986e+00) ==> Suspected discontinuity encountered at r=1.45500162e+00 (|T^5| = 2.12137252e+00) ==> Suspected discontinuity encountered at r=1.46500162e+00 (|T^5| = 1.84596435e+00) ==> Suspected discontinuity encountered at r=1.47500162e+00 (|T^5| = 1.61369355e+00) ==> Suspected discontinuity encountered at r=1.48500162e+00 (|T^5| = 1.40992946e+00) ==> Suspected discontinuity encountered at r=1.49500162e+00 (|T^5| = 1.23217929e+00) ==> Suspected discontinuity encountered at r=1.50500162e+00 (|T^5| = 1.08038665e+00) ==> Suspected discontinuity encountered at r=7.98500162e+00 (|T^5| = 2.89931182e+01) ----------------------------------------------------------------------------------------------------- DIMER C--Ds ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.04000182e+00 -4.23860031e+00 31 62 none Cutoff separation: 7.26972999e+00 -1.71497573e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.71497573e-11 yes 1st-Deriv 3.41799305e-03 ** NO ** 2nd-Deriv -3.28979656e-03 ** NO ** 3rd-Deriv 3.61780372e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.02000,7.26973] at 625 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CDs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CDs.dat") ==> Suspected discontinuity encountered at r=1.04000091e+00 (|T^5| = 1.48986933e+00) ==> Suspected discontinuity encountered at r=1.05000091e+00 (|T^5| = 1.25489922e+00) ==> Suspected discontinuity encountered at r=1.06000091e+00 (|T^5| = 1.05869710e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CDs.dat") ==> Suspected discontinuity encountered at r=1.04000091e+00 (|T^5| = 2.56923728e+01) ==> Suspected discontinuity encountered at r=1.05000091e+00 (|T^5| = 2.14354962e+01) ==> Suspected discontinuity encountered at r=1.06000091e+00 (|T^5| = 1.79145536e+01) ==> Suspected discontinuity encountered at r=1.07000091e+00 (|T^5| = 1.49971053e+01) ==> Suspected discontinuity encountered at r=1.08000091e+00 (|T^5| = 1.25753486e+01) ==> Suspected discontinuity encountered at r=1.09000091e+00 (|T^5| = 1.05617873e+01) ==> Suspected discontinuity encountered at r=1.10000091e+00 (|T^5| = 8.88464850e+00) ==> Suspected discontinuity encountered at r=1.11000091e+00 (|T^5| = 7.48552884e+00) ==> Suspected discontinuity encountered at r=1.12000091e+00 (|T^5| = 6.31630398e+00) ==> Suspected discontinuity encountered at r=1.13000091e+00 (|T^5| = 5.33778969e+00) ==> Suspected discontinuity encountered at r=1.14000091e+00 (|T^5| = 4.51748444e+00) ==> Suspected discontinuity encountered at r=1.15000091e+00 (|T^5| = 3.82877518e+00) ==> Suspected discontinuity encountered at r=1.16000091e+00 (|T^5| = 3.24972067e+00) ==> Suspected discontinuity encountered at r=1.17000091e+00 (|T^5| = 2.76206508e+00) ==> Suspected discontinuity encountered at r=1.18000091e+00 (|T^5| = 2.35083977e+00) ==> Suspected discontinuity encountered at r=1.19000091e+00 (|T^5| = 2.00353929e+00) ==> Suspected discontinuity encountered at r=1.20000091e+00 (|T^5| = 1.70980957e+00) ==> Suspected discontinuity encountered at r=1.21000091e+00 (|T^5| = 1.46105981e+00) ==> Suspected discontinuity encountered at r=1.22000091e+00 (|T^5| = 1.25010304e+00) ==> Suspected discontinuity encountered at r=1.23000091e+00 (|T^5| = 1.07095169e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CDs.dat") ==> Suspected discontinuity encountered at r=1.04000091e+00 (|T^5| = 4.67654859e+02) ==> Suspected discontinuity encountered at r=1.05000091e+00 (|T^5| = 3.86470235e+02) ==> Suspected discontinuity encountered at r=1.06000091e+00 (|T^5| = 3.19920599e+02) ==> Suspected discontinuity encountered at r=1.07000091e+00 (|T^5| = 2.65399323e+02) ==> Suspected discontinuity encountered at r=1.08000091e+00 (|T^5| = 2.20414270e+02) ==> Suspected discontinuity encountered at r=1.09000091e+00 (|T^5| = 1.83481721e+02) ==> Suspected discontinuity encountered at r=1.10000091e+00 (|T^5| = 1.52954880e+02) ==> Suspected discontinuity encountered at r=1.11000091e+00 (|T^5| = 1.27672474e+02) ==> Suspected discontinuity encountered at r=1.12000091e+00 (|T^5| = 1.06805514e+02) ==> Suspected discontinuity encountered at r=1.13000091e+00 (|T^5| = 8.94719808e+01) ==> Suspected discontinuity encountered at r=1.14000091e+00 (|T^5| = 7.50229601e+01) ==> Suspected discontinuity encountered at r=1.15000091e+00 (|T^5| = 6.30885783e+01) ==> Suspected discontinuity encountered at r=1.16000091e+00 (|T^5| = 5.30336192e+01) ==> Suspected discontinuity encountered at r=1.17000091e+00 (|T^5| = 4.47369803e+01) ==> Suspected discontinuity encountered at r=1.18000091e+00 (|T^5| = 3.77329025e+01) ==> Suspected discontinuity encountered at r=1.19000091e+00 (|T^5| = 3.18924123e+01) ==> Suspected discontinuity encountered at r=1.20000091e+00 (|T^5| = 2.69978438e+01) ==> Suspected discontinuity encountered at r=1.21000091e+00 (|T^5| = 2.28747195e+01) ==> Suspected discontinuity encountered at r=1.22000091e+00 (|T^5| = 1.94188843e+01) ==> Suspected discontinuity encountered at r=1.23000091e+00 (|T^5| = 1.64936363e+01) ==> Suspected discontinuity encountered at r=1.24000091e+00 (|T^5| = 1.40401406e+01) ==> Suspected discontinuity encountered at r=1.25000091e+00 (|T^5| = 1.19637055e+01) ==> Suspected discontinuity encountered at r=1.26000091e+00 (|T^5| = 1.01984312e+01) ==> Suspected discontinuity encountered at r=1.27000091e+00 (|T^5| = 8.71708839e+00) ==> Suspected discontinuity encountered at r=1.28000091e+00 (|T^5| = 7.45523030e+00) ==> Suspected discontinuity encountered at r=1.29000091e+00 (|T^5| = 6.37760215e+00) ==> Suspected discontinuity encountered at r=1.30000091e+00 (|T^5| = 5.47234191e+00) ==> Suspected discontinuity encountered at r=1.31000091e+00 (|T^5| = 4.69526096e+00) ==> Suspected discontinuity encountered at r=1.32000091e+00 (|T^5| = 4.03530045e+00) ==> Suspected discontinuity encountered at r=1.33000091e+00 (|T^5| = 3.46606366e+00) ==> Suspected discontinuity encountered at r=1.34000091e+00 (|T^5| = 2.99335152e+00) ==> Suspected discontinuity encountered at r=1.35000091e+00 (|T^5| = 2.57290283e+00) ==> Suspected discontinuity encountered at r=1.36000091e+00 (|T^5| = 2.22646959e+00) ==> Suspected discontinuity encountered at r=1.37000091e+00 (|T^5| = 1.91885136e+00) ==> Suspected discontinuity encountered at r=1.38000091e+00 (|T^5| = 1.66309703e+00) ==> Suspected discontinuity encountered at r=1.39000091e+00 (|T^5| = 1.43865215e+00) ==> Suspected discontinuity encountered at r=1.40000091e+00 (|T^5| = 1.24648382e+00) ==> Suspected discontinuity encountered at r=1.41000091e+00 (|T^5| = 1.08143298e+00) ----------------------------------------------------------------------------------------------------- DIMER C--Dy ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.68000161e+00 -2.09445641e+00 32 64 none Cutoff separation: 9.55043000e+00 -5.39311347e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -5.39311347e-12 yes 1st-Deriv 1.28562567e-03 ** NO ** 2nd-Deriv -9.41906417e-04 ** NO ** 3rd-Deriv 7.88458931e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.34000,9.55043] at 822 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CDy.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CDy.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CDy.dat") ==> Suspected discontinuity encountered at r=1.36000081e+00 (|T^5| = 2.08979933e+00) ==> Suspected discontinuity encountered at r=1.37000081e+00 (|T^5| = 1.81894302e+00) ==> Suspected discontinuity encountered at r=1.38000081e+00 (|T^5| = 1.58488395e+00) ==> Suspected discontinuity encountered at r=1.39000081e+00 (|T^5| = 1.38222019e+00) ==> Suspected discontinuity encountered at r=1.40000081e+00 (|T^5| = 1.20668513e+00) ==> Suspected discontinuity encountered at r=1.41000081e+00 (|T^5| = 1.05446058e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CDy.dat") ==> Suspected discontinuity encountered at r=1.36000081e+00 (|T^5| = 2.91421470e+01) ==> Suspected discontinuity encountered at r=1.37000081e+00 (|T^5| = 2.51333167e+01) ==> Suspected discontinuity encountered at r=1.38000081e+00 (|T^5| = 2.17642201e+01) ==> Suspected discontinuity encountered at r=1.39000081e+00 (|T^5| = 1.88405634e+01) ==> Suspected discontinuity encountered at r=1.40000081e+00 (|T^5| = 1.63327662e+01) ==> Suspected discontinuity encountered at r=1.41000081e+00 (|T^5| = 1.41669546e+01) ==> Suspected discontinuity encountered at r=1.42000081e+00 (|T^5| = 1.23095284e+01) ==> Suspected discontinuity encountered at r=1.43000081e+00 (|T^5| = 1.06938625e+01) ==> Suspected discontinuity encountered at r=1.44000081e+00 (|T^5| = 9.31883737e+00) ==> Suspected discontinuity encountered at r=1.45000081e+00 (|T^5| = 8.10804202e+00) ==> Suspected discontinuity encountered at r=1.46000081e+00 (|T^5| = 7.07269197e+00) ==> Suspected discontinuity encountered at r=1.47000081e+00 (|T^5| = 6.16762428e+00) ==> Suspected discontinuity encountered at r=1.48000081e+00 (|T^5| = 5.39710869e+00) ==> Suspected discontinuity encountered at r=1.49000081e+00 (|T^5| = 4.70993961e+00) ==> Suspected discontinuity encountered at r=1.50000081e+00 (|T^5| = 4.12508800e+00) ==> Suspected discontinuity encountered at r=1.51000081e+00 (|T^5| = 3.61462596e+00) ==> Suspected discontinuity encountered at r=1.52000081e+00 (|T^5| = 3.16448603e+00) ==> Suspected discontinuity encountered at r=1.53000081e+00 (|T^5| = 2.78009097e+00) ==> Suspected discontinuity encountered at r=1.54000081e+00 (|T^5| = 2.44002735e+00) ==> Suspected discontinuity encountered at r=1.55000081e+00 (|T^5| = 2.14429169e+00) ==> Suspected discontinuity encountered at r=1.56000081e+00 (|T^5| = 1.88488808e+00) ==> Suspected discontinuity encountered at r=1.57000081e+00 (|T^5| = 1.66425438e+00) ==> Suspected discontinuity encountered at r=1.58000081e+00 (|T^5| = 1.45697517e+00) ==> Suspected discontinuity encountered at r=1.59000081e+00 (|T^5| = 1.29573146e+00) ==> Suspected discontinuity encountered at r=1.60000081e+00 (|T^5| = 1.13393496e+00) ==> Suspected discontinuity encountered at r=1.61000081e+00 (|T^5| = 1.00829588e+00) ==> Suspected discontinuity encountered at r=9.52000081e+00 (|T^5| = 5.03290176e+00) ----------------------------------------------------------------------------------------------------- DIMER C--Er ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.65000381e+00 -2.16711981e+00 32 64 none Cutoff separation: 9.44353000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.34528617e-03 ** NO ** 2nd-Deriv -9.96780640e-04 ** NO ** 3rd-Deriv 8.43689237e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.32500,9.44353] at 812 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CEr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CEr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CEr.dat") ==> Suspected discontinuity encountered at r=1.34500191e+00 (|T^5| = 2.33058290e+00) ==> Suspected discontinuity encountered at r=1.35500191e+00 (|T^5| = 2.02543318e+00) ==> Suspected discontinuity encountered at r=1.36500191e+00 (|T^5| = 1.76209869e+00) ==> Suspected discontinuity encountered at r=1.37500191e+00 (|T^5| = 1.53447612e+00) ==> Suspected discontinuity encountered at r=1.38500191e+00 (|T^5| = 1.33767602e+00) ==> Suspected discontinuity encountered at r=1.39500191e+00 (|T^5| = 1.16719351e+00) ==> Suspected discontinuity encountered at r=1.40500191e+00 (|T^5| = 1.01947580e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CEr.dat") ==> Suspected discontinuity encountered at r=1.34500191e+00 (|T^5| = 3.28681758e+01) ==> Suspected discontinuity encountered at r=1.35500191e+00 (|T^5| = 2.82870394e+01) ==> Suspected discontinuity encountered at r=1.36500191e+00 (|T^5| = 2.44634452e+01) ==> Suspected discontinuity encountered at r=1.37500191e+00 (|T^5| = 2.11553737e+01) ==> Suspected discontinuity encountered at r=1.38500191e+00 (|T^5| = 1.82858497e+01) ==> Suspected discontinuity encountered at r=1.39500191e+00 (|T^5| = 1.58664031e+01) ==> Suspected discontinuity encountered at r=1.40500191e+00 (|T^5| = 1.37268831e+01) ==> Suspected discontinuity encountered at r=1.41500191e+00 (|T^5| = 1.19585869e+01) ==> Suspected discontinuity encountered at r=1.42500191e+00 (|T^5| = 1.03551843e+01) ==> Suspected discontinuity encountered at r=1.43500191e+00 (|T^5| = 9.02815091e+00) ==> Suspected discontinuity encountered at r=1.44500191e+00 (|T^5| = 7.85232527e+00) ==> Suspected discontinuity encountered at r=1.45500191e+00 (|T^5| = 6.85068900e+00) ==> Suspected discontinuity encountered at r=1.46500191e+00 (|T^5| = 5.95768920e+00) ==> Suspected discontinuity encountered at r=1.47500191e+00 (|T^5| = 5.22547630e+00) ==> Suspected discontinuity encountered at r=1.48500191e+00 (|T^5| = 4.55215611e+00) ==> Suspected discontinuity encountered at r=1.49500191e+00 (|T^5| = 3.98209243e+00) ==> Suspected discontinuity encountered at r=1.50500191e+00 (|T^5| = 3.49481208e+00) ==> Suspected discontinuity encountered at r=1.51500191e+00 (|T^5| = 3.04968782e+00) ==> Suspected discontinuity encountered at r=1.52500191e+00 (|T^5| = 2.68807430e+00) ==> Suspected discontinuity encountered at r=1.53500191e+00 (|T^5| = 2.34907001e+00) ==> Suspected discontinuity encountered at r=1.54500191e+00 (|T^5| = 2.06672989e+00) ==> Suspected discontinuity encountered at r=1.55500191e+00 (|T^5| = 1.82224953e+00) ==> Suspected discontinuity encountered at r=1.56500191e+00 (|T^5| = 1.59488510e+00) ==> Suspected discontinuity encountered at r=1.57500191e+00 (|T^5| = 1.40957385e+00) ==> Suspected discontinuity encountered at r=1.58500191e+00 (|T^5| = 1.24408412e+00) ==> Suspected discontinuity encountered at r=1.59500191e+00 (|T^5| = 1.09123648e+00) ----------------------------------------------------------------------------------------------------- DIMER C--Es ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.41000459e+00 -1.98697582e+00 33 66 none Cutoff separation: 8.58827999e+00 -1.05884598e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.05884598e-11 yes 1st-Deriv 1.35628136e-03 ** NO ** 2nd-Deriv -1.10499356e-03 ** NO ** 3rd-Deriv 1.02860303e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.20500,8.58828] at 739 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CEs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CEs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CEs.dat") ==> Suspected discontinuity encountered at r=1.22500230e+00 (|T^5| = 4.01378838e+00) ==> Suspected discontinuity encountered at r=1.23500230e+00 (|T^5| = 3.44099317e+00) ==> Suspected discontinuity encountered at r=1.24500230e+00 (|T^5| = 2.95357859e+00) ==> Suspected discontinuity encountered at r=1.25500230e+00 (|T^5| = 2.53831543e+00) ==> Suspected discontinuity encountered at r=1.26500230e+00 (|T^5| = 2.18402450e+00) ==> Suspected discontinuity encountered at r=1.27500230e+00 (|T^5| = 1.88142015e+00) ==> Suspected discontinuity encountered at r=1.28500230e+00 (|T^5| = 1.62260009e+00) ==> Suspected discontinuity encountered at r=1.29500230e+00 (|T^5| = 1.40100762e+00) ==> Suspected discontinuity encountered at r=1.30500230e+00 (|T^5| = 1.21102100e+00) ==> Suspected discontinuity encountered at r=1.31500230e+00 (|T^5| = 1.04795163e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CEs.dat") ==> Suspected discontinuity encountered at r=1.22500230e+00 (|T^5| = 6.20516832e+01) ==> Suspected discontinuity encountered at r=1.23500230e+00 (|T^5| = 5.27908781e+01) ==> Suspected discontinuity encountered at r=1.24500230e+00 (|T^5| = 4.49014992e+01) ==> Suspected discontinuity encountered at r=1.25500230e+00 (|T^5| = 3.83412515e+01) ==> Suspected discontinuity encountered at r=1.26500230e+00 (|T^5| = 3.26798912e+01) ==> Suspected discontinuity encountered at r=1.27500230e+00 (|T^5| = 2.79682250e+01) ==> Suspected discontinuity encountered at r=1.28500230e+00 (|T^5| = 2.39086066e+01) ==> Suspected discontinuity encountered at r=1.29500230e+00 (|T^5| = 2.04980639e+01) ==> Suspected discontinuity encountered at r=1.30500230e+00 (|T^5| = 1.75884030e+01) ==> Suspected discontinuity encountered at r=1.31500230e+00 (|T^5| = 1.50815124e+01) ==> Suspected discontinuity encountered at r=1.32500230e+00 (|T^5| = 1.29991064e+01) ==> Suspected discontinuity encountered at r=1.33500230e+00 (|T^5| = 1.11654979e+01) ==> Suspected discontinuity encountered at r=1.34500230e+00 (|T^5| = 9.62317610e+00) ==> Suspected discontinuity encountered at r=1.35500230e+00 (|T^5| = 8.32112388e+00) ==> Suspected discontinuity encountered at r=1.36500230e+00 (|T^5| = 7.15979706e+00) ==> Suspected discontinuity encountered at r=1.37500230e+00 (|T^5| = 6.21022331e+00) ==> Suspected discontinuity encountered at r=1.38500230e+00 (|T^5| = 5.36345736e+00) ==> Suspected discontinuity encountered at r=1.39500230e+00 (|T^5| = 4.65021193e+00) ==> Suspected discontinuity encountered at r=1.40500230e+00 (|T^5| = 4.03364263e+00) ==> Suspected discontinuity encountered at r=1.41500230e+00 (|T^5| = 3.49985261e+00) ==> Suspected discontinuity encountered at r=1.42500230e+00 (|T^5| = 3.04047470e+00) ==> Suspected discontinuity encountered at r=1.43500230e+00 (|T^5| = 2.64774024e+00) ==> Suspected discontinuity encountered at r=1.44500230e+00 (|T^5| = 2.30114712e+00) ==> Suspected discontinuity encountered at r=1.45500230e+00 (|T^5| = 2.00961990e+00) ==> Suspected discontinuity encountered at r=1.46500230e+00 (|T^5| = 1.74858045e+00) ==> Suspected discontinuity encountered at r=1.47500230e+00 (|T^5| = 1.53122133e+00) ==> Suspected discontinuity encountered at r=1.48500230e+00 (|T^5| = 1.33344927e+00) ==> Suspected discontinuity encountered at r=1.49500230e+00 (|T^5| = 1.17041359e+00) ==> Suspected discontinuity encountered at r=1.50500230e+00 (|T^5| = 1.02236738e+00) ==> Suspected discontinuity encountered at r=8.55500230e+00 (|T^5| = 7.96675699e+00) ----------------------------------------------------------------------------------------------------- DIMER C--Eu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.74000282e+00 -1.65318814e+00 32 64 none Cutoff separation: 9.76423000e+00 -1.99250750e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.99250750e-12 yes 1st-Deriv 9.92557543e-04 ** NO ** 2nd-Deriv -7.11268931e-04 ** NO ** 3rd-Deriv 5.82358028e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.37000,9.76423] at 840 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CEu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CEu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CEu.dat") ==> Suspected discontinuity encountered at r=1.39000141e+00 (|T^5| = 1.42319065e+00) ==> Suspected discontinuity encountered at r=1.40000141e+00 (|T^5| = 1.24250103e+00) ==> Suspected discontinuity encountered at r=1.41000141e+00 (|T^5| = 1.08574037e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CEu.dat") ==> Suspected discontinuity encountered at r=1.39000141e+00 (|T^5| = 1.94236803e+01) ==> Suspected discontinuity encountered at r=1.40000141e+00 (|T^5| = 1.67952874e+01) ==> Suspected discontinuity encountered at r=1.41000141e+00 (|T^5| = 1.46081665e+01) ==> Suspected discontinuity encountered at r=1.42000141e+00 (|T^5| = 1.26609163e+01) ==> Suspected discontinuity encountered at r=1.43000141e+00 (|T^5| = 1.10137085e+01) ==> Suspected discontinuity encountered at r=1.44000141e+00 (|T^5| = 9.59849330e+00) ==> Suspected discontinuity encountered at r=1.45000141e+00 (|T^5| = 8.34380481e+00) ==> Suspected discontinuity encountered at r=1.46000141e+00 (|T^5| = 7.28002381e+00) ==> Suspected discontinuity encountered at r=1.47000141e+00 (|T^5| = 6.36289632e+00) ==> Suspected discontinuity encountered at r=1.48000141e+00 (|T^5| = 5.54166204e+00) ==> Suspected discontinuity encountered at r=1.49000141e+00 (|T^5| = 4.86174989e+00) ==> Suspected discontinuity encountered at r=1.50000141e+00 (|T^5| = 4.23764496e+00) ==> Suspected discontinuity encountered at r=1.51000141e+00 (|T^5| = 3.73136822e+00) ==> Suspected discontinuity encountered at r=1.52000141e+00 (|T^5| = 3.25100826e+00) ==> Suspected discontinuity encountered at r=1.53000141e+00 (|T^5| = 2.86674966e+00) ==> Suspected discontinuity encountered at r=1.54000141e+00 (|T^5| = 2.50983146e+00) ==> Suspected discontinuity encountered at r=1.55000141e+00 (|T^5| = 2.20962369e+00) ==> Suspected discontinuity encountered at r=1.56000141e+00 (|T^5| = 1.94203797e+00) ==> Suspected discontinuity encountered at r=1.57000141e+00 (|T^5| = 1.70934678e+00) ==> Suspected discontinuity encountered at r=1.58000141e+00 (|T^5| = 1.50581457e+00) ==> Suspected discontinuity encountered at r=1.59000141e+00 (|T^5| = 1.32969446e+00) ==> Suspected discontinuity encountered at r=1.60000141e+00 (|T^5| = 1.17133328e+00) ==> Suspected discontinuity encountered at r=1.61000141e+00 (|T^5| = 1.03391948e+00) ----------------------------------------------------------------------------------------------------- DIMER C--F ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.32999967e+00 -3.19515130e+00 28 56 none Cutoff separation: 4.73958000e+00 -9.84148613e-12 26 28 none C u t o f f S m o o t h n e s s value continuous Energy -9.84148613e-12 yes 1st-Deriv 3.95198215e-03 ** NO ** 2nd-Deriv -5.83433371e-03 ** NO ** 3rd-Deriv 9.84114518e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [0.66500,4.73958] at 408 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CF.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CF.dat") ==> Suspected discontinuity encountered at r=6.84999834e-01 (|T^5| = 1.17366515e+01) ==> Suspected discontinuity encountered at r=6.94999834e-01 (|T^5| = 9.05357496e+00) ==> Suspected discontinuity encountered at r=7.04999834e-01 (|T^5| = 7.00963052e+00) ==> Suspected discontinuity encountered at r=7.14999834e-01 (|T^5| = 5.44658105e+00) ==> Suspected discontinuity encountered at r=7.24999834e-01 (|T^5| = 4.24681346e+00) ==> Suspected discontinuity encountered at r=7.34999834e-01 (|T^5| = 3.32254664e+00) ==> Suspected discontinuity encountered at r=7.44999834e-01 (|T^5| = 2.60800041e+00) ==> Suspected discontinuity encountered at r=7.54999834e-01 (|T^5| = 2.05368791e+00) ==> Suspected discontinuity encountered at r=7.64999834e-01 (|T^5| = 1.62223778e+00) ==> Suspected discontinuity encountered at r=7.74999834e-01 (|T^5| = 1.28532310e+00) ==> Suspected discontinuity encountered at r=7.84999834e-01 (|T^5| = 1.02139483e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CF.dat") ==> Suspected discontinuity encountered at r=6.84999834e-01 (|T^5| = 3.06815281e+02) ==> Suspected discontinuity encountered at r=6.94999834e-01 (|T^5| = 2.33293697e+02) ==> Suspected discontinuity encountered at r=7.04999834e-01 (|T^5| = 1.78081589e+02) ==> Suspected discontinuity encountered at r=7.14999834e-01 (|T^5| = 1.36451216e+02) ==> Suspected discontinuity encountered at r=7.24999834e-01 (|T^5| = 1.04937846e+02) ==> Suspected discontinuity encountered at r=7.34999834e-01 (|T^5| = 8.09915059e+01) ==> Suspected discontinuity encountered at r=7.44999834e-01 (|T^5| = 6.27274148e+01) ==> Suspected discontinuity encountered at r=7.54999834e-01 (|T^5| = 4.87466676e+01) ==> Suspected discontinuity encountered at r=7.64999834e-01 (|T^5| = 3.80070231e+01) ==> Suspected discontinuity encountered at r=7.74999834e-01 (|T^5| = 2.97287122e+01) ==> Suspected discontinuity encountered at r=7.84999834e-01 (|T^5| = 2.33263215e+01) ==> Suspected discontinuity encountered at r=7.94999834e-01 (|T^5| = 1.83585893e+01) ==> Suspected discontinuity encountered at r=8.04999834e-01 (|T^5| = 1.44917888e+01) ==> Suspected discontinuity encountered at r=8.14999834e-01 (|T^5| = 1.14726137e+01) ==> Suspected discontinuity encountered at r=8.24999834e-01 (|T^5| = 9.10812651e+00) ==> Suspected discontinuity encountered at r=8.34999834e-01 (|T^5| = 7.25091470e+00) ==> Suspected discontinuity encountered at r=8.44999834e-01 (|T^5| = 5.78793773e+00) ==> Suspected discontinuity encountered at r=8.54999834e-01 (|T^5| = 4.63228721e+00) ==> Suspected discontinuity encountered at r=8.64999834e-01 (|T^5| = 3.71688922e+00) ==> Suspected discontinuity encountered at r=8.74999834e-01 (|T^5| = 2.98986472e+00) ==> Suspected discontinuity encountered at r=8.84999834e-01 (|T^5| = 2.41093048e+00) ==> Suspected discontinuity encountered at r=8.94999834e-01 (|T^5| = 1.94875179e+00) ==> Suspected discontinuity encountered at r=9.04999834e-01 (|T^5| = 1.57885142e+00) ==> Suspected discontinuity encountered at r=9.14999834e-01 (|T^5| = 1.28209076e+00) ==> Suspected discontinuity encountered at r=9.24999834e-01 (|T^5| = 1.04343399e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CF.dat") ==> Suspected discontinuity encountered at r=6.84999834e-01 (|T^5| = 8.46668093e+03) ==> Suspected discontinuity encountered at r=6.94999834e-01 (|T^5| = 6.34572762e+03) ==> Suspected discontinuity encountered at r=7.04999834e-01 (|T^5| = 4.77559524e+03) ==> Suspected discontinuity encountered at r=7.14999834e-01 (|T^5| = 3.60830773e+03) ==> Suspected discontinuity encountered at r=7.24999834e-01 (|T^5| = 2.73692902e+03) ==> Suspected discontinuity encountered at r=7.34999834e-01 (|T^5| = 2.08382383e+03) ==> Suspected discontinuity encountered at r=7.44999834e-01 (|T^5| = 1.59236436e+03) ==> Suspected discontinuity encountered at r=7.54999834e-01 (|T^5| = 1.22119248e+03) ==> Suspected discontinuity encountered at r=7.64999834e-01 (|T^5| = 9.39772001e+02) ==> Suspected discontinuity encountered at r=7.74999834e-01 (|T^5| = 7.25670804e+02) ==> Suspected discontinuity encountered at r=7.84999834e-01 (|T^5| = 5.62191028e+02) ==> Suspected discontinuity encountered at r=7.94999834e-01 (|T^5| = 4.36934138e+02) ==> Suspected discontinuity encountered at r=8.04999834e-01 (|T^5| = 3.40658682e+02) ==> Suspected discontinuity encountered at r=8.14999834e-01 (|T^5| = 2.66409049e+02) ==> Suspected discontinuity encountered at r=8.24999834e-01 (|T^5| = 2.08953762e+02) ==> Suspected discontinuity encountered at r=8.34999834e-01 (|T^5| = 1.64378873e+02) ==> Suspected discontinuity encountered at r=8.44999834e-01 (|T^5| = 1.29672391e+02) ==> Suspected discontinuity encountered at r=8.54999834e-01 (|T^5| = 1.02580190e+02) ==> Suspected discontinuity encountered at r=8.64999834e-01 (|T^5| = 8.13677170e+01) ==> Suspected discontinuity encountered at r=8.74999834e-01 (|T^5| = 6.47124319e+01) ==> Suspected discontinuity encountered at r=8.84999834e-01 (|T^5| = 5.15987585e+01) ==> Suspected discontinuity encountered at r=8.94999834e-01 (|T^5| = 4.12473747e+01) ==> Suspected discontinuity encountered at r=9.04999834e-01 (|T^5| = 3.30526575e+01) ==> Suspected discontinuity encountered at r=9.14999834e-01 (|T^5| = 2.65521051e+01) ==> Suspected discontinuity encountered at r=9.24999834e-01 (|T^5| = 2.13772252e+01) ==> Suspected discontinuity encountered at r=9.34999834e-01 (|T^5| = 1.72539249e+01) ==> Suspected discontinuity encountered at r=9.44999834e-01 (|T^5| = 1.39550076e+01) ==> Suspected discontinuity encountered at r=9.54999834e-01 (|T^5| = 1.13132268e+01) ==> Suspected discontinuity encountered at r=9.64999834e-01 (|T^5| = 9.18994582e+00) ==> Suspected discontinuity encountered at r=9.74999834e-01 (|T^5| = 7.48277655e+00) ==> Suspected discontinuity encountered at r=9.84999834e-01 (|T^5| = 6.10383944e+00) ==> Suspected discontinuity encountered at r=9.94999834e-01 (|T^5| = 4.98996844e+00) ==> Suspected discontinuity encountered at r=1.00499983e+00 (|T^5| = 4.08713370e+00) ==> Suspected discontinuity encountered at r=1.01499983e+00 (|T^5| = 3.35420240e+00) ==> Suspected discontinuity encountered at r=1.02499983e+00 (|T^5| = 2.75811105e+00) ==> Suspected discontinuity encountered at r=1.03499983e+00 (|T^5| = 2.27209050e+00) ==> Suspected discontinuity encountered at r=1.04499983e+00 (|T^5| = 1.87506308e+00) ==> Suspected discontinuity encountered at r=1.05499983e+00 (|T^5| = 1.55040202e+00) ==> Suspected discontinuity encountered at r=1.06499983e+00 (|T^5| = 1.28404299e+00) ==> Suspected discontinuity encountered at r=1.07499983e+00 (|T^5| = 1.06531611e+00) ----------------------------------------------------------------------------------------------------- DIMER C--Fe ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.08000075e+00 -2.74398883e+00 31 62 none Cutoff separation: 7.41227501e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.17017953e-03 ** NO ** 2nd-Deriv -2.04869135e-03 ** NO ** 3rd-Deriv 2.20792067e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.04000,7.41228] at 638 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CFe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CFe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CFe.dat") ==> Suspected discontinuity encountered at r=1.06000037e+00 (|T^5| = 1.46424682e+01) ==> Suspected discontinuity encountered at r=1.07000037e+00 (|T^5| = 1.22578919e+01) ==> Suspected discontinuity encountered at r=1.08000037e+00 (|T^5| = 1.02786031e+01) ==> Suspected discontinuity encountered at r=1.09000037e+00 (|T^5| = 8.63283549e+00) ==> Suspected discontinuity encountered at r=1.10000037e+00 (|T^5| = 7.26203234e+00) ==> Suspected discontinuity encountered at r=1.11000037e+00 (|T^5| = 6.11850965e+00) ==> Suspected discontinuity encountered at r=1.12000037e+00 (|T^5| = 5.16283944e+00) ==> Suspected discontinuity encountered at r=1.13000037e+00 (|T^5| = 4.36306012e+00) ==> Suspected discontinuity encountered at r=1.14000037e+00 (|T^5| = 3.69257229e+00) ==> Suspected discontinuity encountered at r=1.15000037e+00 (|T^5| = 3.12966358e+00) ==> Suspected discontinuity encountered at r=1.16000037e+00 (|T^5| = 2.65636345e+00) ==> Suspected discontinuity encountered at r=1.17000037e+00 (|T^5| = 2.25776262e+00) ==> Suspected discontinuity encountered at r=1.18000037e+00 (|T^5| = 1.92165514e+00) ==> Suspected discontinuity encountered at r=1.19000037e+00 (|T^5| = 1.63775553e+00) ==> Suspected discontinuity encountered at r=1.20000037e+00 (|T^5| = 1.39769046e+00) ==> Suspected discontinuity encountered at r=1.21000037e+00 (|T^5| = 1.19435003e+00) ==> Suspected discontinuity encountered at r=1.22000037e+00 (|T^5| = 1.02191302e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CFe.dat") ==> Suspected discontinuity encountered at r=1.06000037e+00 (|T^5| = 2.61452258e+02) ==> Suspected discontinuity encountered at r=1.07000037e+00 (|T^5| = 2.16939041e+02) ==> Suspected discontinuity encountered at r=1.08000037e+00 (|T^5| = 1.80140083e+02) ==> Suspected discontinuity encountered at r=1.09000037e+00 (|T^5| = 1.49978692e+02) ==> Suspected discontinuity encountered at r=1.10000037e+00 (|T^5| = 1.24985753e+02) ==> Suspected discontinuity encountered at r=1.11000037e+00 (|T^5| = 1.04381365e+02) ==> Suspected discontinuity encountered at r=1.12000037e+00 (|T^5| = 8.72932097e+01) ==> Suspected discontinuity encountered at r=1.13000037e+00 (|T^5| = 7.31073443e+01) ==> Suspected discontinuity encountered at r=1.14000037e+00 (|T^5| = 6.13505589e+01) ==> Suspected discontinuity encountered at r=1.15000037e+00 (|T^5| = 5.15405450e+01) ==> Suspected discontinuity encountered at r=1.16000037e+00 (|T^5| = 4.33645527e+01) ==> Suspected discontinuity encountered at r=1.17000037e+00 (|T^5| = 3.65583698e+01) ==> Suspected discontinuity encountered at r=1.18000037e+00 (|T^5| = 3.08447064e+01) ==> Suspected discontinuity encountered at r=1.19000037e+00 (|T^5| = 2.60668350e+01) ==> Suspected discontinuity encountered at r=1.20000037e+00 (|T^5| = 2.20693915e+01) ==> Suspected discontinuity encountered at r=1.21000037e+00 (|T^5| = 1.86980315e+01) ==> Suspected discontinuity encountered at r=1.22000037e+00 (|T^5| = 1.58690780e+01) ==> Suspected discontinuity encountered at r=1.23000037e+00 (|T^5| = 1.34862781e+01) ==> Suspected discontinuity encountered at r=1.24000037e+00 (|T^5| = 1.14764298e+01) ==> Suspected discontinuity encountered at r=1.25000037e+00 (|T^5| = 9.77436766e+00) ==> Suspected discontinuity encountered at r=1.26000037e+00 (|T^5| = 8.34398523e+00) ==> Suspected discontinuity encountered at r=1.27000037e+00 (|T^5| = 7.12079354e+00) ==> Suspected discontinuity encountered at r=1.28000037e+00 (|T^5| = 6.09404194e+00) ==> Suspected discontinuity encountered at r=1.29000037e+00 (|T^5| = 5.21600066e+00) ==> Suspected discontinuity encountered at r=1.30000037e+00 (|T^5| = 4.47285438e+00) ==> Suspected discontinuity encountered at r=1.31000037e+00 (|T^5| = 3.83687758e+00) ==> Suspected discontinuity encountered at r=1.32000037e+00 (|T^5| = 3.29856744e+00) ==> Suspected discontinuity encountered at r=1.33000037e+00 (|T^5| = 2.83701332e+00) ==> Suspected discontinuity encountered at r=1.34000037e+00 (|T^5| = 2.44203500e+00) ==> Suspected discontinuity encountered at r=1.35000037e+00 (|T^5| = 2.10807211e+00) ==> Suspected discontinuity encountered at r=1.36000037e+00 (|T^5| = 1.81618811e+00) ==> Suspected discontinuity encountered at r=1.37000037e+00 (|T^5| = 1.57208679e+00) ==> Suspected discontinuity encountered at r=1.38000037e+00 (|T^5| = 1.35753619e+00) ==> Suspected discontinuity encountered at r=1.39000037e+00 (|T^5| = 1.17755314e+00) ==> Suspected discontinuity encountered at r=1.40000037e+00 (|T^5| = 1.01741691e+00) ==> Suspected discontinuity encountered at r=7.38000037e+00 (|T^5| = 5.09591861e+01) ----------------------------------------------------------------------------------------------------- DIMER C--Fl ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.19000202e+00 -2.21689068e+00 31 62 none Cutoff separation: 7.80428000e+00 -4.41484306e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -4.41484306e-12 yes 1st-Deriv 1.66523235e-03 ** NO ** 2nd-Deriv -1.49299429e-03 ** NO ** 3rd-Deriv 1.52939460e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.09500,7.80428] at 671 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CFl.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CFl.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CFl.dat") ==> Suspected discontinuity encountered at r=1.11500101e+00 (|T^5| = 8.42859542e+00) ==> Suspected discontinuity encountered at r=1.12500101e+00 (|T^5| = 7.11762914e+00) ==> Suspected discontinuity encountered at r=1.13500101e+00 (|T^5| = 6.01958345e+00) ==> Suspected discontinuity encountered at r=1.14500101e+00 (|T^5| = 5.09833520e+00) ==> Suspected discontinuity encountered at r=1.15500101e+00 (|T^5| = 4.32433762e+00) ==> Suspected discontinuity encountered at r=1.16500101e+00 (|T^5| = 3.67296813e+00) ==> Suspected discontinuity encountered at r=1.17500101e+00 (|T^5| = 3.12410733e+00) ==> Suspected discontinuity encountered at r=1.18500101e+00 (|T^5| = 2.66084150e+00) ==> Suspected discontinuity encountered at r=1.19500101e+00 (|T^5| = 2.26934859e+00) ==> Suspected discontinuity encountered at r=1.20500101e+00 (|T^5| = 1.93799595e+00) ==> Suspected discontinuity encountered at r=1.21500101e+00 (|T^5| = 1.65717438e+00) ==> Suspected discontinuity encountered at r=1.22500101e+00 (|T^5| = 1.41884993e+00) ==> Suspected discontinuity encountered at r=1.23500101e+00 (|T^5| = 1.21634040e+00) ==> Suspected discontinuity encountered at r=1.24500101e+00 (|T^5| = 1.04400578e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CFl.dat") ==> Suspected discontinuity encountered at r=1.11500101e+00 (|T^5| = 1.43142100e+02) ==> Suspected discontinuity encountered at r=1.12500101e+00 (|T^5| = 1.19771753e+02) ==> Suspected discontinuity encountered at r=1.13500101e+00 (|T^5| = 1.00445106e+02) ==> Suspected discontinuity encountered at r=1.14500101e+00 (|T^5| = 8.43155638e+01) ==> Suspected discontinuity encountered at r=1.15500101e+00 (|T^5| = 7.08819855e+01) ==> Suspected discontinuity encountered at r=1.16500101e+00 (|T^5| = 5.97300820e+01) ==> Suspected discontinuity encountered at r=1.17500101e+00 (|T^5| = 5.03366746e+01) ==> Suspected discontinuity encountered at r=1.18500101e+00 (|T^5| = 4.25363726e+01) ==> Suspected discontinuity encountered at r=1.19500101e+00 (|T^5| = 3.59672778e+01) ==> Suspected discontinuity encountered at r=1.20500101e+00 (|T^5| = 3.04620727e+01) ==> Suspected discontinuity encountered at r=1.21500101e+00 (|T^5| = 2.58335668e+01) ==> Suspected discontinuity encountered at r=1.22500101e+00 (|T^5| = 2.19459219e+01) ==> Suspected discontinuity encountered at r=1.23500101e+00 (|T^5| = 1.86521944e+01) ==> Suspected discontinuity encountered at r=1.24500101e+00 (|T^5| = 1.58928114e+01) ==> Suspected discontinuity encountered at r=1.25500101e+00 (|T^5| = 1.35359073e+01) ==> Suspected discontinuity encountered at r=1.26500101e+00 (|T^5| = 1.15694757e+01) ==> Suspected discontinuity encountered at r=1.27500101e+00 (|T^5| = 9.87642722e+00) ==> Suspected discontinuity encountered at r=1.28500101e+00 (|T^5| = 8.46109062e+00) ==> Suspected discontinuity encountered at r=1.29500101e+00 (|T^5| = 7.23755488e+00) ==> Suspected discontinuity encountered at r=1.30500101e+00 (|T^5| = 6.22486437e+00) ==> Suspected discontinuity encountered at r=1.31500101e+00 (|T^5| = 5.32825867e+00) ==> Suspected discontinuity encountered at r=1.32500101e+00 (|T^5| = 4.59193216e+00) ==> Suspected discontinuity encountered at r=1.33500101e+00 (|T^5| = 3.95044183e+00) ==> Suspected discontinuity encountered at r=1.34500101e+00 (|T^5| = 3.40217264e+00) ==> Suspected discontinuity encountered at r=1.35500101e+00 (|T^5| = 2.93472133e+00) ==> Suspected discontinuity encountered at r=1.36500101e+00 (|T^5| = 2.53780966e+00) ==> Suspected discontinuity encountered at r=1.37500101e+00 (|T^5| = 2.19013494e+00) ==> Suspected discontinuity encountered at r=1.38500101e+00 (|T^5| = 1.89701119e+00) ==> Suspected discontinuity encountered at r=1.39500101e+00 (|T^5| = 1.64308873e+00) ==> Suspected discontinuity encountered at r=1.40500101e+00 (|T^5| = 1.42496345e+00) ==> Suspected discontinuity encountered at r=1.41500101e+00 (|T^5| = 1.23690930e+00) ==> Suspected discontinuity encountered at r=1.42500101e+00 (|T^5| = 1.07498501e+00) ----------------------------------------------------------------------------------------------------- DIMER C--Fm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.43000125e+00 -2.05591037e+00 33 66 none Cutoff separation: 8.65953000e+00 -2.25888145e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -2.25888145e-12 yes 1st-Deriv 1.39179820e-03 ** NO ** 2nd-Deriv -1.12460004e-03 ** NO ** 3rd-Deriv 1.03824063e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.21500,8.65953] at 745 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CFm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CFm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CFm.dat") ==> Suspected discontinuity encountered at r=1.23500063e+00 (|T^5| = 3.93180108e+00) ==> Suspected discontinuity encountered at r=1.24500063e+00 (|T^5| = 3.37484501e+00) ==> Suspected discontinuity encountered at r=1.25500063e+00 (|T^5| = 2.90037466e+00) ==> Suspected discontinuity encountered at r=1.26500063e+00 (|T^5| = 2.49554387e+00) ==> Suspected discontinuity encountered at r=1.27500063e+00 (|T^5| = 2.14978036e+00) ==> Suspected discontinuity encountered at r=1.28500063e+00 (|T^5| = 1.85405997e+00) ==> Suspected discontinuity encountered at r=1.29500063e+00 (|T^5| = 1.60084877e+00) ==> Suspected discontinuity encountered at r=1.30500063e+00 (|T^5| = 1.38377285e+00) ==> Suspected discontinuity encountered at r=1.31500063e+00 (|T^5| = 1.19745058e+00) ==> Suspected discontinuity encountered at r=1.32500063e+00 (|T^5| = 1.03735859e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CFm.dat") ==> Suspected discontinuity encountered at r=1.23500063e+00 (|T^5| = 6.03186205e+01) ==> Suspected discontinuity encountered at r=1.24500063e+00 (|T^5| = 5.13394050e+01) ==> Suspected discontinuity encountered at r=1.25500063e+00 (|T^5| = 4.37646771e+01) ==> Suspected discontinuity encountered at r=1.26500063e+00 (|T^5| = 3.73809409e+01) ==> Suspected discontinuity encountered at r=1.27500063e+00 (|T^5| = 3.19143901e+01) ==> Suspected discontinuity encountered at r=1.28500063e+00 (|T^5| = 2.73630771e+01) ==> Suspected discontinuity encountered at r=1.29500063e+00 (|T^5| = 2.33894940e+01) ==> Suspected discontinuity encountered at r=1.30500063e+00 (|T^5| = 2.01095067e+01) ==> Suspected discontinuity encountered at r=1.31500063e+00 (|T^5| = 1.72359418e+01) ==> Suspected discontinuity encountered at r=1.32500063e+00 (|T^5| = 1.48440172e+01) ==> Suspected discontinuity encountered at r=1.33500063e+00 (|T^5| = 1.27604108e+01) ==> Suspected discontinuity encountered at r=1.34500063e+00 (|T^5| = 1.10061775e+01) ==> Suspected discontinuity encountered at r=1.35500063e+00 (|T^5| = 9.48970879e+00) ==> Suspected discontinuity encountered at r=1.36500063e+00 (|T^5| = 8.19732361e+00) ==> Suspected discontinuity encountered at r=1.37500063e+00 (|T^5| = 7.08967838e+00) ==> Suspected discontinuity encountered at r=1.38500063e+00 (|T^5| = 6.12427701e+00) ==> Suspected discontinuity encountered at r=1.39500063e+00 (|T^5| = 5.32372873e+00) ==> Suspected discontinuity encountered at r=1.40500063e+00 (|T^5| = 4.59883173e+00) ==> Suspected discontinuity encountered at r=1.41500063e+00 (|T^5| = 4.00537474e+00) ==> Suspected discontinuity encountered at r=1.42500063e+00 (|T^5| = 3.47267122e+00) ==> Suspected discontinuity encountered at r=1.43500063e+00 (|T^5| = 3.02366292e+00) ==> Suspected discontinuity encountered at r=1.44500063e+00 (|T^5| = 2.63315585e+00) ==> Suspected discontinuity encountered at r=1.45500063e+00 (|T^5| = 2.29212714e+00) ==> Suspected discontinuity encountered at r=1.46500063e+00 (|T^5| = 2.00217100e+00) ==> Suspected discontinuity encountered at r=1.47500063e+00 (|T^5| = 1.74550131e+00) ==> Suspected discontinuity encountered at r=1.48500063e+00 (|T^5| = 1.52738065e+00) ==> Suspected discontinuity encountered at r=1.49500063e+00 (|T^5| = 1.33500618e+00) ==> Suspected discontinuity encountered at r=1.50500063e+00 (|T^5| = 1.16950402e+00) ==> Suspected discontinuity encountered at r=1.51500063e+00 (|T^5| = 1.02208866e+00) ----------------------------------------------------------------------------------------------------- DIMER C--Fr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.36000035e+00 -1.54394652e+00 33 66 none Cutoff separation: 1.19736800e+01 -1.76861152e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.76861152e-12 yes 1st-Deriv 7.55906377e-04 ** NO ** 2nd-Deriv -4.41729608e-04 ** NO ** 3rd-Deriv 2.94932822e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.68000,11.97368] at 1030 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CFr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CFr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CFr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CFr.dat") ==> Suspected discontinuity encountered at r=1.70000017e+00 (|T^5| = 3.76985630e+00) ==> Suspected discontinuity encountered at r=1.71000017e+00 (|T^5| = 3.41469719e+00) ==> Suspected discontinuity encountered at r=1.72000017e+00 (|T^5| = 2.94004855e+00) ==> Suspected discontinuity encountered at r=1.73000017e+00 (|T^5| = 2.66768726e+00) ==> Suspected discontinuity encountered at r=1.74000017e+00 (|T^5| = 2.39615774e+00) ==> Suspected discontinuity encountered at r=1.75000017e+00 (|T^5| = 2.11135328e+00) ==> Suspected discontinuity encountered at r=1.76000017e+00 (|T^5| = 1.89447802e+00) ==> Suspected discontinuity encountered at r=1.77000017e+00 (|T^5| = 1.69290396e+00) ==> Suspected discontinuity encountered at r=1.78000017e+00 (|T^5| = 1.49996185e+00) ==> Suspected discontinuity encountered at r=1.79000017e+00 (|T^5| = 1.36256038e+00) ==> Suspected discontinuity encountered at r=1.80000017e+00 (|T^5| = 1.20240776e+00) ==> Suspected discontinuity encountered at r=1.81000017e+00 (|T^5| = 1.08365840e+00) ==> Suspected discontinuity encountered at r=1.19400002e+01 (|T^5| = 3.78213340e+00) ----------------------------------------------------------------------------------------------------- DIMER C--Ga ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.98000060e+00 -2.60100448e+00 32 64 none Cutoff separation: 7.05591501e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.16098973e-03 ** NO ** 2nd-Deriv -2.14305345e-03 ** NO ** 3rd-Deriv 2.42627150e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [0.99000,7.05592] at 607 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CGa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CGa.dat") ==> Suspected discontinuity encountered at r=1.01000030e+00 (|T^5| = 1.07984658e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CGa.dat") ==> Suspected discontinuity encountered at r=1.01000030e+00 (|T^5| = 1.91728829e+01) ==> Suspected discontinuity encountered at r=1.02000030e+00 (|T^5| = 1.59110641e+01) ==> Suspected discontinuity encountered at r=1.03000030e+00 (|T^5| = 1.32281575e+01) ==> Suspected discontinuity encountered at r=1.04000030e+00 (|T^5| = 1.10171031e+01) ==> Suspected discontinuity encountered at r=1.05000030e+00 (|T^5| = 9.19166147e+00) ==> Suspected discontinuity encountered at r=1.06000030e+00 (|T^5| = 7.68176945e+00) ==> Suspected discontinuity encountered at r=1.07000030e+00 (|T^5| = 6.43066566e+00) ==> Suspected discontinuity encountered at r=1.08000030e+00 (|T^5| = 5.39220491e+00) ==> Suspected discontinuity encountered at r=1.09000030e+00 (|T^5| = 4.52871897e+00) ==> Suspected discontinuity encountered at r=1.10000030e+00 (|T^5| = 3.80956302e+00) ==> Suspected discontinuity encountered at r=1.11000030e+00 (|T^5| = 3.20957861e+00) ==> Suspected discontinuity encountered at r=1.12000030e+00 (|T^5| = 2.70823466e+00) ==> Suspected discontinuity encountered at r=1.13000030e+00 (|T^5| = 2.28862912e+00) ==> Suspected discontinuity encountered at r=1.14000030e+00 (|T^5| = 1.93688379e+00) ==> Suspected discontinuity encountered at r=1.15000030e+00 (|T^5| = 1.64157965e+00) ==> Suspected discontinuity encountered at r=1.16000030e+00 (|T^5| = 1.39328070e+00) ==> Suspected discontinuity encountered at r=1.17000030e+00 (|T^5| = 1.18418594e+00) ==> Suspected discontinuity encountered at r=1.18000030e+00 (|T^5| = 1.00785788e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CGa.dat") ==> Suspected discontinuity encountered at r=1.01000030e+00 (|T^5| = 3.59308028e+02) ==> Suspected discontinuity encountered at r=1.02000030e+00 (|T^5| = 2.95284149e+02) ==> Suspected discontinuity encountered at r=1.03000030e+00 (|T^5| = 2.43104634e+02) ==> Suspected discontinuity encountered at r=1.04000030e+00 (|T^5| = 2.00526836e+02) ==> Suspected discontinuity encountered at r=1.05000030e+00 (|T^5| = 1.65758555e+02) ==> Suspected discontinuity encountered at r=1.06000030e+00 (|T^5| = 1.37173536e+02) ==> Suspected discontinuity encountered at r=1.07000030e+00 (|T^5| = 1.13799891e+02) ==> Suspected discontinuity encountered at r=1.08000030e+00 (|T^5| = 9.45472635e+01) ==> Suspected discontinuity encountered at r=1.09000030e+00 (|T^5| = 7.86558527e+01) ==> Suspected discontinuity encountered at r=1.10000030e+00 (|T^5| = 6.55932369e+01) ==> Suspected discontinuity encountered at r=1.11000030e+00 (|T^5| = 5.47546291e+01) ==> Suspected discontinuity encountered at r=1.12000030e+00 (|T^5| = 4.57960891e+01) ==> Suspected discontinuity encountered at r=1.13000030e+00 (|T^5| = 3.83570560e+01) ==> Suspected discontinuity encountered at r=1.14000030e+00 (|T^5| = 3.21850683e+01) ==> Suspected discontinuity encountered at r=1.15000030e+00 (|T^5| = 2.70338138e+01) ==> Suspected discontinuity encountered at r=1.16000030e+00 (|T^5| = 2.27555787e+01) ==> Suspected discontinuity encountered at r=1.17000030e+00 (|T^5| = 1.91724692e+01) ==> Suspected discontinuity encountered at r=1.18000030e+00 (|T^5| = 1.61842449e+01) ==> Suspected discontinuity encountered at r=1.19000030e+00 (|T^5| = 1.36713765e+01) ==> Suspected discontinuity encountered at r=1.20000030e+00 (|T^5| = 1.15772895e+01) ==> Suspected discontinuity encountered at r=1.21000030e+00 (|T^5| = 9.80754251e+00) ==> Suspected discontinuity encountered at r=1.22000030e+00 (|T^5| = 8.32543004e+00) ==> Suspected discontinuity encountered at r=1.23000030e+00 (|T^5| = 7.07057329e+00) ==> Suspected discontinuity encountered at r=1.24000030e+00 (|T^5| = 6.02221340e+00) ==> Suspected discontinuity encountered at r=1.25000030e+00 (|T^5| = 5.12624202e+00) ==> Suspected discontinuity encountered at r=1.26000030e+00 (|T^5| = 4.37490871e+00) ==> Suspected discontinuity encountered at r=1.27000030e+00 (|T^5| = 3.73481425e+00) ==> Suspected discontinuity encountered at r=1.28000030e+00 (|T^5| = 3.19724166e+00) ==> Suspected discontinuity encountered at r=1.29000030e+00 (|T^5| = 2.73431885e+00) ==> Suspected discontinuity encountered at r=1.30000030e+00 (|T^5| = 2.34562023e+00) ==> Suspected discontinuity encountered at r=1.31000030e+00 (|T^5| = 2.01272419e+00) ==> Suspected discontinuity encountered at r=1.32000030e+00 (|T^5| = 1.72873030e+00) ==> Suspected discontinuity encountered at r=1.33000030e+00 (|T^5| = 1.48821725e+00) ==> Suspected discontinuity encountered at r=1.34000030e+00 (|T^5| = 1.28076817e+00) ==> Suspected discontinuity encountered at r=1.35000030e+00 (|T^5| = 1.10423201e+00) ----------------------------------------------------------------------------------------------------- DIMER C--Gd ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.72000055e+00 -3.65336967e+00 32 64 none Cutoff separation: 9.69298000e+00 -7.89259673e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -7.89259673e-12 yes 1st-Deriv 2.20952901e-03 ** NO ** 2nd-Deriv -1.59499211e-03 ** NO ** 3rd-Deriv 1.31551399e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.36000,9.69298] at 834 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CGd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CGd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CGd.dat") ==> Suspected discontinuity encountered at r=1.38000027e+00 (|T^5| = 3.30255777e+00) ==> Suspected discontinuity encountered at r=1.39000027e+00 (|T^5| = 2.88038791e+00) ==> Suspected discontinuity encountered at r=1.40000027e+00 (|T^5| = 2.51459642e+00) ==> Suspected discontinuity encountered at r=1.41000027e+00 (|T^5| = 2.19736376e+00) ==> Suspected discontinuity encountered at r=1.42000027e+00 (|T^5| = 1.92197179e+00) ==> Suspected discontinuity encountered at r=1.43000027e+00 (|T^5| = 1.68271284e+00) ==> Suspected discontinuity encountered at r=1.44000027e+00 (|T^5| = 1.47451950e+00) ==> Suspected discontinuity encountered at r=1.45000027e+00 (|T^5| = 1.29333178e+00) ==> Suspected discontinuity encountered at r=1.46000027e+00 (|T^5| = 1.13539287e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CGd.dat") ==> Suspected discontinuity encountered at r=1.38000027e+00 (|T^5| = 4.53713641e+01) ==> Suspected discontinuity encountered at r=1.39000027e+00 (|T^5| = 3.92437471e+01) ==> Suspected discontinuity encountered at r=1.40000027e+00 (|T^5| = 3.40234230e+01) ==> Suspected discontinuity encountered at r=1.41000027e+00 (|T^5| = 2.95428635e+01) ==> Suspected discontinuity encountered at r=1.42000027e+00 (|T^5| = 2.56448751e+01) ==> Suspected discontinuity encountered at r=1.43000027e+00 (|T^5| = 2.22825647e+01) ==> Suspected discontinuity encountered at r=1.44000027e+00 (|T^5| = 1.94206734e+01) ==> Suspected discontinuity encountered at r=1.45000027e+00 (|T^5| = 1.68835039e+01) ==> Suspected discontinuity encountered at r=1.46000027e+00 (|T^5| = 1.47552294e+01) ==> Suspected discontinuity encountered at r=1.47000027e+00 (|T^5| = 1.28509749e+01) ==> Suspected discontinuity encountered at r=1.48000027e+00 (|T^5| = 1.12311965e+01) ==> Suspected discontinuity encountered at r=1.49000027e+00 (|T^5| = 9.83395310e+00) ==> Suspected discontinuity encountered at r=1.50000027e+00 (|T^5| = 8.58570853e+00) ==> Suspected discontinuity encountered at r=1.51000027e+00 (|T^5| = 7.53305520e+00) ==> Suspected discontinuity encountered at r=1.52000027e+00 (|T^5| = 6.59326297e+00) ==> Suspected discontinuity encountered at r=1.53000027e+00 (|T^5| = 5.80279806e+00) ==> Suspected discontinuity encountered at r=1.54000027e+00 (|T^5| = 5.07190355e+00) ==> Suspected discontinuity encountered at r=1.55000027e+00 (|T^5| = 4.47844539e+00) ==> Suspected discontinuity encountered at r=1.56000027e+00 (|T^5| = 3.92228379e+00) ==> Suspected discontinuity encountered at r=1.57000027e+00 (|T^5| = 3.46858190e+00) ==> Suspected discontinuity encountered at r=1.58000027e+00 (|T^5| = 3.04407310e+00) ==> Suspected discontinuity encountered at r=1.59000027e+00 (|T^5| = 2.68595562e+00) ==> Suspected discontinuity encountered at r=1.60000027e+00 (|T^5| = 2.37734832e+00) ==> Suspected discontinuity encountered at r=1.61000027e+00 (|T^5| = 2.08929286e+00) ==> Suspected discontinuity encountered at r=1.62000027e+00 (|T^5| = 1.85594711e+00) ==> Suspected discontinuity encountered at r=1.63000027e+00 (|T^5| = 1.63265813e+00) ==> Suspected discontinuity encountered at r=1.64000027e+00 (|T^5| = 1.45357222e+00) ==> Suspected discontinuity encountered at r=1.65000027e+00 (|T^5| = 1.27984082e+00) ==> Suspected discontinuity encountered at r=1.66000027e+00 (|T^5| = 1.13938893e+00) ==> Suspected discontinuity encountered at r=1.67000027e+00 (|T^5| = 1.01029890e+00) ==> Suspected discontinuity encountered at r=9.66000027e+00 (|T^5| = 2.69863159e+01) ----------------------------------------------------------------------------------------------------- DIMER C--Ge ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.96000394e+00 -4.14427756e+00 32 64 none Cutoff separation: 6.98464500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.47835084e-03 ** NO ** 2nd-Deriv -3.48472199e-03 ** NO ** 3rd-Deriv 3.98721957e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [0.98000,6.98465] at 601 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CGe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CGe.dat") ==> Suspected discontinuity encountered at r=1.00000197e+00 (|T^5| = 1.82060468e+00) ==> Suspected discontinuity encountered at r=1.01000197e+00 (|T^5| = 1.52306880e+00) ==> Suspected discontinuity encountered at r=1.02000197e+00 (|T^5| = 1.27638641e+00) ==> Suspected discontinuity encountered at r=1.03000197e+00 (|T^5| = 1.07149142e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CGe.dat") ==> Suspected discontinuity encountered at r=1.00000197e+00 (|T^5| = 3.26472915e+01) ==> Suspected discontinuity encountered at r=1.01000197e+00 (|T^5| = 2.70430710e+01) ==> Suspected discontinuity encountered at r=1.02000197e+00 (|T^5| = 2.24423490e+01) ==> Suspected discontinuity encountered at r=1.03000197e+00 (|T^5| = 1.86579461e+01) ==> Suspected discontinuity encountered at r=1.04000197e+00 (|T^5| = 1.55393667e+01) ==> Suspected discontinuity encountered at r=1.05000197e+00 (|T^5| = 1.29645344e+01) ==> Suspected discontinuity encountered at r=1.06000197e+00 (|T^5| = 1.08348422e+01) ==> Suspected discontinuity encountered at r=1.07000197e+00 (|T^5| = 9.07017723e+00) ==> Suspected discontinuity encountered at r=1.08000197e+00 (|T^5| = 7.60543693e+00) ==> Suspected discontinuity encountered at r=1.09000197e+00 (|T^5| = 6.38750134e+00) ==> Suspected discontinuity encountered at r=1.10000197e+00 (|T^5| = 5.37315206e+00) ==> Suspected discontinuity encountered at r=1.11000197e+00 (|T^5| = 4.52689058e+00) ==> Suspected discontinuity encountered at r=1.12000197e+00 (|T^5| = 3.81974966e+00) ==> Suspected discontinuity encountered at r=1.13000197e+00 (|T^5| = 3.22791887e+00) ==> Suspected discontinuity encountered at r=1.14000197e+00 (|T^5| = 2.73179793e+00) ==> Suspected discontinuity encountered at r=1.15000197e+00 (|T^5| = 2.31527990e+00) ==> Suspected discontinuity encountered at r=1.16000197e+00 (|T^5| = 1.96506577e+00) ==> Suspected discontinuity encountered at r=1.17000197e+00 (|T^5| = 1.67015423e+00) ==> Suspected discontinuity encountered at r=1.18000197e+00 (|T^5| = 1.42145427e+00) ==> Suspected discontinuity encountered at r=1.19000197e+00 (|T^5| = 1.21142693e+00) ==> Suspected discontinuity encountered at r=1.20000197e+00 (|T^5| = 1.03379523e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CGe.dat") ==> Suspected discontinuity encountered at r=1.00000197e+00 (|T^5| = 6.17907087e+02) ==> Suspected discontinuity encountered at r=1.01000197e+00 (|T^5| = 5.06859813e+02) ==> Suspected discontinuity encountered at r=1.02000197e+00 (|T^5| = 4.16404901e+02) ==> Suspected discontinuity encountered at r=1.03000197e+00 (|T^5| = 3.42979367e+02) ==> Suspected discontinuity encountered at r=1.04000197e+00 (|T^5| = 2.82827881e+02) ==> Suspected discontinuity encountered at r=1.05000197e+00 (|T^5| = 2.33762579e+02) ==> Suspected discontinuity encountered at r=1.06000197e+00 (|T^5| = 1.93532093e+02) ==> Suspected discontinuity encountered at r=1.07000197e+00 (|T^5| = 1.60490584e+02) ==> Suspected discontinuity encountered at r=1.08000197e+00 (|T^5| = 1.33345344e+02) ==> Suspected discontinuity encountered at r=1.09000197e+00 (|T^5| = 1.10973453e+02) ==> Suspected discontinuity encountered at r=1.10000197e+00 (|T^5| = 9.24913525e+01) ==> Suspected discontinuity encountered at r=1.11000197e+00 (|T^5| = 7.72434894e+01) ==> Suspected discontinuity encountered at r=1.12000197e+00 (|T^5| = 6.45890610e+01) ==> Suspected discontinuity encountered at r=1.13000197e+00 (|T^5| = 5.41022343e+01) ==> Suspected discontinuity encountered at r=1.14000197e+00 (|T^5| = 4.53926179e+01) ==> Suspected discontinuity encountered at r=1.15000197e+00 (|T^5| = 3.81369080e+01) ==> Suspected discontinuity encountered at r=1.16000197e+00 (|T^5| = 3.20903581e+01) ==> Suspected discontinuity encountered at r=1.17000197e+00 (|T^5| = 2.70409482e+01) ==> Suspected discontinuity encountered at r=1.18000197e+00 (|T^5| = 2.28310357e+01) ==> Suspected discontinuity encountered at r=1.19000197e+00 (|T^5| = 1.92771759e+01) ==> Suspected discontinuity encountered at r=1.20000197e+00 (|T^5| = 1.63332068e+01) ==> Suspected discontinuity encountered at r=1.21000197e+00 (|T^5| = 1.38317136e+01) ==> Suspected discontinuity encountered at r=1.22000197e+00 (|T^5| = 1.17383325e+01) ==> Suspected discontinuity encountered at r=1.23000197e+00 (|T^5| = 9.98050774e+00) ==> Suspected discontinuity encountered at r=1.24000197e+00 (|T^5| = 8.48420292e+00) ==> Suspected discontinuity encountered at r=1.25000197e+00 (|T^5| = 7.23612142e+00) ==> Suspected discontinuity encountered at r=1.26000197e+00 (|T^5| = 6.16785211e+00) ==> Suspected discontinuity encountered at r=1.27000197e+00 (|T^5| = 5.26889238e+00) ==> Suspected discontinuity encountered at r=1.28000197e+00 (|T^5| = 4.50830172e+00) ==> Suspected discontinuity encountered at r=1.29000197e+00 (|T^5| = 3.85622437e+00) ==> Suspected discontinuity encountered at r=1.30000197e+00 (|T^5| = 3.30711818e+00) ==> Suspected discontinuity encountered at r=1.31000197e+00 (|T^5| = 2.84141056e+00) ==> Suspected discontinuity encountered at r=1.32000197e+00 (|T^5| = 2.43557605e+00) ==> Suspected discontinuity encountered at r=1.33000197e+00 (|T^5| = 2.09978331e+00) ==> Suspected discontinuity encountered at r=1.34000197e+00 (|T^5| = 1.80566528e+00) ==> Suspected discontinuity encountered at r=1.35000197e+00 (|T^5| = 1.55804044e+00) ==> Suspected discontinuity encountered at r=1.36000197e+00 (|T^5| = 1.34410596e+00) ==> Suspected discontinuity encountered at r=1.37000197e+00 (|T^5| = 1.16109654e+00) ==> Suspected discontinuity encountered at r=1.38000197e+00 (|T^5| = 1.00417548e+00) ----------------------------------------------------------------------------------------------------- DIMER C--H ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.07000210e+00 -5.33539010e+00 24 48 none Cutoff separation: 3.81304500e+00 0.00000000e+00 26 28 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 8.20282765e-03 ** NO ** 2nd-Deriv -1.50533097e-02 ** NO ** 3rd-Deriv 3.15467589e-02 ** NO ** C o n t i n u i t y Checking continuity for r = [0.53500,3.81305] at 328 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CH.dat") ==> Suspected discontinuity encountered at r=5.55001051e-01 (|T^5| = 2.04235120e+00) ==> Suspected discontinuity encountered at r=5.65001051e-01 (|T^5| = 1.51019093e+00) ==> Suspected discontinuity encountered at r=5.75001051e-01 (|T^5| = 1.12256436e+00) Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CH.dat") ==> Suspected discontinuity encountered at r=5.55001051e-01 (|T^5| = 6.22115225e+01) ==> Suspected discontinuity encountered at r=5.65001051e-01 (|T^5| = 4.51946528e+01) ==> Suspected discontinuity encountered at r=5.75001051e-01 (|T^5| = 3.30157137e+01) ==> Suspected discontinuity encountered at r=5.85001051e-01 (|T^5| = 2.42486611e+01) ==> Suspected discontinuity encountered at r=5.95001051e-01 (|T^5| = 1.79022873e+01) ==> Suspected discontinuity encountered at r=6.05001051e-01 (|T^5| = 1.32833357e+01) ==> Suspected discontinuity encountered at r=6.15001051e-01 (|T^5| = 9.90401983e+00) ==> Suspected discontinuity encountered at r=6.25001051e-01 (|T^5| = 7.41912810e+00) ==> Suspected discontinuity encountered at r=6.35001051e-01 (|T^5| = 5.58297599e+00) ==> Suspected discontinuity encountered at r=6.45001051e-01 (|T^5| = 4.21975933e+00) ==> Suspected discontinuity encountered at r=6.55001051e-01 (|T^5| = 3.20301497e+00) ==> Suspected discontinuity encountered at r=6.65001051e-01 (|T^5| = 2.44130811e+00) ==> Suspected discontinuity encountered at r=6.75001051e-01 (|T^5| = 1.86820279e+00) ==> Suspected discontinuity encountered at r=6.85001051e-01 (|T^5| = 1.43519540e+00) ==> Suspected discontinuity encountered at r=6.95001051e-01 (|T^5| = 1.10670947e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CH.dat") ==> Suspected discontinuity encountered at r=5.55001051e-01 (|T^5| = 2.00556812e+03) ==> Suspected discontinuity encountered at r=5.65001051e-01 (|T^5| = 1.43137876e+03) ==> Suspected discontinuity encountered at r=5.75001051e-01 (|T^5| = 1.02760689e+03) ==> Suspected discontinuity encountered at r=5.85001051e-01 (|T^5| = 7.41935691e+02) ==> Suspected discontinuity encountered at r=5.95001051e-01 (|T^5| = 5.38627118e+02) ==> Suspected discontinuity encountered at r=6.05001051e-01 (|T^5| = 3.93109115e+02) ==> Suspected discontinuity encountered at r=6.15001051e-01 (|T^5| = 2.88379814e+02) ==> Suspected discontinuity encountered at r=6.25001051e-01 (|T^5| = 2.12603911e+02) ==> Suspected discontinuity encountered at r=6.35001051e-01 (|T^5| = 1.57493723e+02) ==> Suspected discontinuity encountered at r=6.45001051e-01 (|T^5| = 1.17212851e+02) ==> Suspected discontinuity encountered at r=6.55001051e-01 (|T^5| = 8.76282901e+01) ==> Suspected discontinuity encountered at r=6.65001051e-01 (|T^5| = 6.57977065e+01) ==> Suspected discontinuity encountered at r=6.75001051e-01 (|T^5| = 4.96154724e+01) ==> Suspected discontinuity encountered at r=6.85001051e-01 (|T^5| = 3.75671775e+01) ==> Suspected discontinuity encountered at r=6.95001051e-01 (|T^5| = 2.85583353e+01) ==> Suspected discontinuity encountered at r=7.05001051e-01 (|T^5| = 2.17941191e+01) ==> Suspected discontinuity encountered at r=7.15001051e-01 (|T^5| = 1.66947597e+01) ==> Suspected discontinuity encountered at r=7.25001051e-01 (|T^5| = 1.28353823e+01) ==> Suspected discontinuity encountered at r=7.35001051e-01 (|T^5| = 9.90332599e+00) ==> Suspected discontinuity encountered at r=7.45001051e-01 (|T^5| = 7.66750499e+00) ==> Suspected discontinuity encountered at r=7.55001051e-01 (|T^5| = 5.95644329e+00) ==> Suspected discontinuity encountered at r=7.65001051e-01 (|T^5| = 4.64237481e+00) ==> Suspected discontinuity encountered at r=7.75001051e-01 (|T^5| = 3.62974383e+00) ==> Suspected discontinuity encountered at r=7.85001051e-01 (|T^5| = 2.84680151e+00) ==> Suspected discontinuity encountered at r=7.95001051e-01 (|T^5| = 2.23949063e+00) ==> Suspected discontinuity encountered at r=8.05001051e-01 (|T^5| = 1.76692305e+00) ==> Suspected discontinuity encountered at r=8.15001051e-01 (|T^5| = 1.39807219e+00) ==> Suspected discontinuity encountered at r=8.25001051e-01 (|T^5| = 1.10931186e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CH.dat") ==> Suspected discontinuity encountered at r=5.55001051e-01 (|T^5| = 6.82585895e+04) ==> Suspected discontinuity encountered at r=5.65001051e-01 (|T^5| = 4.78586470e+04) ==> Suspected discontinuity encountered at r=5.75001051e-01 (|T^5| = 3.37642275e+04) ==> Suspected discontinuity encountered at r=5.85001051e-01 (|T^5| = 2.39636282e+04) ==> Suspected discontinuity encountered at r=5.95001051e-01 (|T^5| = 1.71064210e+04) ==> Suspected discontinuity encountered at r=6.05001051e-01 (|T^5| = 1.22798532e+04) ==> Suspected discontinuity encountered at r=6.15001051e-01 (|T^5| = 8.86285877e+03) ==> Suspected discontinuity encountered at r=6.25001051e-01 (|T^5| = 6.43023692e+03) ==> Suspected discontinuity encountered at r=6.35001051e-01 (|T^5| = 4.68895881e+03) ==> Suspected discontinuity encountered at r=6.45001051e-01 (|T^5| = 3.43603998e+03) ==> Suspected discontinuity encountered at r=6.55001051e-01 (|T^5| = 2.52989482e+03) ==> Suspected discontinuity encountered at r=6.65001051e-01 (|T^5| = 1.87130950e+03) ==> Suspected discontinuity encountered at r=6.75001051e-01 (|T^5| = 1.39038709e+03) ==> Suspected discontinuity encountered at r=6.85001051e-01 (|T^5| = 1.03752467e+03) ==> Suspected discontinuity encountered at r=6.95001051e-01 (|T^5| = 7.77498010e+02) ==> Suspected discontinuity encountered at r=7.05001051e-01 (|T^5| = 5.85021824e+02) ==> Suspected discontinuity encountered at r=7.15001051e-01 (|T^5| = 4.41943091e+02) ==> Suspected discontinuity encountered at r=7.25001051e-01 (|T^5| = 3.35150609e+02) ==> Suspected discontinuity encountered at r=7.35001051e-01 (|T^5| = 2.55120586e+02) ==> Suspected discontinuity encountered at r=7.45001051e-01 (|T^5| = 1.94907991e+02) ==> Suspected discontinuity encountered at r=7.55001051e-01 (|T^5| = 1.49438274e+02) ==> Suspected discontinuity encountered at r=7.65001051e-01 (|T^5| = 1.14973179e+02) ==> Suspected discontinuity encountered at r=7.75001051e-01 (|T^5| = 8.87522632e+01) ==> Suspected discontinuity encountered at r=7.85001051e-01 (|T^5| = 6.87393426e+01) ==> Suspected discontinuity encountered at r=7.95001051e-01 (|T^5| = 5.34072720e+01) ==> Suspected discontinuity encountered at r=8.05001051e-01 (|T^5| = 4.16247699e+01) ==> Suspected discontinuity encountered at r=8.15001051e-01 (|T^5| = 3.25408252e+01) ==> Suspected discontinuity encountered at r=8.25001051e-01 (|T^5| = 2.55133970e+01) ==> Suspected discontinuity encountered at r=8.35001051e-01 (|T^5| = 2.00622514e+01) ==> Suspected discontinuity encountered at r=8.45001051e-01 (|T^5| = 1.58199736e+01) ==> Suspected discontinuity encountered at r=8.55001051e-01 (|T^5| = 1.25087772e+01) ==> Suspected discontinuity encountered at r=8.65001051e-01 (|T^5| = 9.91729171e+00) ==> Suspected discontinuity encountered at r=8.75001051e-01 (|T^5| = 7.88340783e+00) ==> Suspected discontinuity encountered at r=8.85001051e-01 (|T^5| = 6.28228448e+00) ==> Suspected discontinuity encountered at r=8.95001051e-01 (|T^5| = 5.01923143e+00) ==> Suspected discontinuity encountered at r=9.05001051e-01 (|T^5| = 4.01948516e+00) ==> Suspected discontinuity encountered at r=9.15001051e-01 (|T^5| = 3.22690202e+00) ==> Suspected discontinuity encountered at r=9.25001051e-01 (|T^5| = 2.59633571e+00) ==> Suspected discontinuity encountered at r=9.35001051e-01 (|T^5| = 2.09386639e+00) ==> Suspected discontinuity encountered at r=9.45001051e-01 (|T^5| = 1.69236188e+00) ==> Suspected discontinuity encountered at r=9.55001051e-01 (|T^5| = 1.37077253e+00) ==> Suspected discontinuity encountered at r=9.65001051e-01 (|T^5| = 1.11274024e+00) ----------------------------------------------------------------------------------------------------- DIMER C--He ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.04000206e+00 -7.73887744e-02 24 48 none Cutoff separation: 3.70613500e+00 0.00000000e+00 26 28 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.22412989e-04 ** NO ** 2nd-Deriv -2.31118305e-04 ** NO ** 3rd-Deriv 4.98173207e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [0.52000,3.70614] at 319 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CHe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CHe.dat") ==> Suspected discontinuity encountered at r=5.40001030e-01 (|T^5| = 1.04707282e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CHe.dat") ==> Suspected discontinuity encountered at r=5.40001030e-01 (|T^5| = 3.46893350e+01) ==> Suspected discontinuity encountered at r=5.50001030e-01 (|T^5| = 2.45298903e+01) ==> Suspected discontinuity encountered at r=5.60001030e-01 (|T^5| = 1.74538658e+01) ==> Suspected discontinuity encountered at r=5.70001030e-01 (|T^5| = 1.24936166e+01) ==> Suspected discontinuity encountered at r=5.80001030e-01 (|T^5| = 8.99485738e+00) ==> Suspected discontinuity encountered at r=5.90001030e-01 (|T^5| = 6.51213919e+00) ==> Suspected discontinuity encountered at r=6.00001030e-01 (|T^5| = 4.74017515e+00) ==> Suspected discontinuity encountered at r=6.10001030e-01 (|T^5| = 3.46839391e+00) ==> Suspected discontinuity encountered at r=6.20001030e-01 (|T^5| = 2.55065461e+00) ==> Suspected discontinuity encountered at r=6.30001030e-01 (|T^5| = 1.88492152e+00) ==> Suspected discontinuity encountered at r=6.40001030e-01 (|T^5| = 1.39954258e+00) ==> Suspected discontinuity encountered at r=6.50001030e-01 (|T^5| = 1.04391612e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CHe.dat") ==> Suspected discontinuity encountered at r=5.40001030e-01 (|T^5| = 1.21332288e+03) ==> Suspected discontinuity encountered at r=5.50001030e-01 (|T^5| = 8.42460033e+02) ==> Suspected discontinuity encountered at r=5.60001030e-01 (|T^5| = 5.88794859e+02) ==> Suspected discontinuity encountered at r=5.70001030e-01 (|T^5| = 4.14114114e+02) ==> Suspected discontinuity encountered at r=5.80001030e-01 (|T^5| = 2.93034909e+02) ==> Suspected discontinuity encountered at r=5.90001030e-01 (|T^5| = 2.08580589e+02) ==> Suspected discontinuity encountered at r=6.00001030e-01 (|T^5| = 1.49312334e+02) ==> Suspected discontinuity encountered at r=6.10001030e-01 (|T^5| = 1.07474129e+02) ==> Suspected discontinuity encountered at r=6.20001030e-01 (|T^5| = 7.77713750e+01) ==> Suspected discontinuity encountered at r=6.30001030e-01 (|T^5| = 5.65677430e+01) ==> Suspected discontinuity encountered at r=6.40001030e-01 (|T^5| = 4.13505714e+01) ==> Suspected discontinuity encountered at r=6.50001030e-01 (|T^5| = 3.03731509e+01) ==> Suspected discontinuity encountered at r=6.60001030e-01 (|T^5| = 2.24143533e+01) ==> Suspected discontinuity encountered at r=6.70001030e-01 (|T^5| = 1.66164667e+01) ==> Suspected discontinuity encountered at r=6.80001030e-01 (|T^5| = 1.23723421e+01) ==> Suspected discontinuity encountered at r=6.90001030e-01 (|T^5| = 9.25177925e+00) ==> Suspected discontinuity encountered at r=7.00001030e-01 (|T^5| = 6.94708187e+00) ==> Suspected discontinuity encountered at r=7.10001030e-01 (|T^5| = 5.23741778e+00) ==> Suspected discontinuity encountered at r=7.20001030e-01 (|T^5| = 3.96405474e+00) ==> Suspected discontinuity encountered at r=7.30001030e-01 (|T^5| = 3.01168827e+00) ==> Suspected discontinuity encountered at r=7.40001030e-01 (|T^5| = 2.29661771e+00) ==> Suspected discontinuity encountered at r=7.50001030e-01 (|T^5| = 1.75760571e+00) ==> Suspected discontinuity encountered at r=7.60001030e-01 (|T^5| = 1.34985275e+00) ==> Suspected discontinuity encountered at r=7.70001030e-01 (|T^5| = 1.04020023e+00) ----------------------------------------------------------------------------------------------------- DIMER C--Hf ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.51000473e+00 -4.62226332e+00 32 64 none Cutoff separation: 8.94462999e+00 -1.58139500e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.58139500e-11 yes 1st-Deriv 3.02941396e-03 ** NO ** 2nd-Deriv -2.36980379e-03 ** NO ** 3rd-Deriv 2.11808924e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.25500,8.94463] at 769 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CHf.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CHf.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CHf.dat") ==> Suspected discontinuity encountered at r=1.27500237e+00 (|T^5| = 7.13072768e+00) ==> Suspected discontinuity encountered at r=1.28500237e+00 (|T^5| = 6.14982127e+00) ==> Suspected discontinuity encountered at r=1.29500237e+00 (|T^5| = 5.31003025e+00) ==> Suspected discontinuity encountered at r=1.30500237e+00 (|T^5| = 4.58999239e+00) ==> Suspected discontinuity encountered at r=1.31500237e+00 (|T^5| = 3.97207047e+00) ==> Suspected discontinuity encountered at r=1.32500237e+00 (|T^5| = 3.44096831e+00) ==> Suspected discontinuity encountered at r=1.33500237e+00 (|T^5| = 2.98421583e+00) ==> Suspected discontinuity encountered at r=1.34500237e+00 (|T^5| = 2.59071476e+00) ==> Suspected discontinuity encountered at r=1.35500237e+00 (|T^5| = 2.25152265e+00) ==> Suspected discontinuity encountered at r=1.36500237e+00 (|T^5| = 1.95871598e+00) ==> Suspected discontinuity encountered at r=1.37500237e+00 (|T^5| = 1.70572093e+00) ==> Suspected discontinuity encountered at r=1.38500237e+00 (|T^5| = 1.48686862e+00) ==> Suspected discontinuity encountered at r=1.39500237e+00 (|T^5| = 1.29741693e+00) ==> Suspected discontinuity encountered at r=1.40500237e+00 (|T^5| = 1.13313217e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CHf.dat") ==> Suspected discontinuity encountered at r=1.27500237e+00 (|T^5| = 1.05852466e+02) ==> Suspected discontinuity encountered at r=1.28500237e+00 (|T^5| = 9.06735150e+01) ==> Suspected discontinuity encountered at r=1.29500237e+00 (|T^5| = 7.76901876e+01) ==> Suspected discontinuity encountered at r=1.30500237e+00 (|T^5| = 6.65964691e+01) ==> Suspected discontinuity encountered at r=1.31500237e+00 (|T^5| = 5.72410175e+01) ==> Suspected discontinuity encountered at r=1.32500237e+00 (|T^5| = 4.91862662e+01) ==> Suspected discontinuity encountered at r=1.33500237e+00 (|T^5| = 4.23797987e+01) ==> Suspected discontinuity encountered at r=1.34500237e+00 (|T^5| = 3.64351003e+01) ==> Suspected discontinuity encountered at r=1.35500237e+00 (|T^5| = 3.15469132e+01) ==> Suspected discontinuity encountered at r=1.36500237e+00 (|T^5| = 2.71485103e+01) ==> Suspected discontinuity encountered at r=1.37500237e+00 (|T^5| = 2.35062803e+01) ==> Suspected discontinuity encountered at r=1.38500237e+00 (|T^5| = 2.03681192e+01) ==> Suspected discontinuity encountered at r=1.39500237e+00 (|T^5| = 1.75998475e+01) ==> Suspected discontinuity encountered at r=1.40500237e+00 (|T^5| = 1.52897764e+01) ==> Suspected discontinuity encountered at r=1.41500237e+00 (|T^5| = 1.32748511e+01) ==> Suspected discontinuity encountered at r=1.42500237e+00 (|T^5| = 1.15229770e+01) ==> Suspected discontinuity encountered at r=1.43500237e+00 (|T^5| = 1.00285729e+01) ==> Suspected discontinuity encountered at r=1.44500237e+00 (|T^5| = 8.72934132e+00) ==> Suspected discontinuity encountered at r=1.45500237e+00 (|T^5| = 7.61380542e+00) ==> Suspected discontinuity encountered at r=1.46500237e+00 (|T^5| = 6.63298120e+00) ==> Suspected discontinuity encountered at r=1.47500237e+00 (|T^5| = 5.79675428e+00) ==> Suspected discontinuity encountered at r=1.48500237e+00 (|T^5| = 5.06126506e+00) ==> Suspected discontinuity encountered at r=1.49500237e+00 (|T^5| = 4.43592616e+00) ==> Suspected discontinuity encountered at r=1.50500237e+00 (|T^5| = 3.86916656e+00) ==> Suspected discontinuity encountered at r=1.51500237e+00 (|T^5| = 3.40629145e+00) ==> Suspected discontinuity encountered at r=1.52500237e+00 (|T^5| = 2.97191554e+00) ==> Suspected discontinuity encountered at r=1.53500237e+00 (|T^5| = 2.62413124e+00) ==> Suspected discontinuity encountered at r=1.54500237e+00 (|T^5| = 2.28740869e+00) ==> Suspected discontinuity encountered at r=1.55500237e+00 (|T^5| = 2.03007518e+00) ==> Suspected discontinuity encountered at r=1.56500237e+00 (|T^5| = 1.77217442e+00) ==> Suspected discontinuity encountered at r=1.57500237e+00 (|T^5| = 1.56634775e+00) ==> Suspected discontinuity encountered at r=1.58500237e+00 (|T^5| = 1.37910921e+00) ==> Suspected discontinuity encountered at r=1.59500237e+00 (|T^5| = 1.21857617e+00) ==> Suspected discontinuity encountered at r=1.60500237e+00 (|T^5| = 1.07279926e+00) ----------------------------------------------------------------------------------------------------- DIMER C--Hg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.08000075e+00 -5.37309291e-01 31 62 none Cutoff separation: 7.41227499e+00 -2.82163680e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -2.82163680e-12 yes 1st-Deriv 4.24950155e-04 ** NO ** 2nd-Deriv -4.01146139e-04 ** NO ** 3rd-Deriv 4.32658614e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.04000,7.41227] at 638 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CHg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CHg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CHg.dat") ==> Suspected discontinuity encountered at r=1.06000037e+00 (|T^5| = 2.86718925e+00) ==> Suspected discontinuity encountered at r=1.07000037e+00 (|T^5| = 2.40025679e+00) ==> Suspected discontinuity encountered at r=1.08000037e+00 (|T^5| = 2.01268661e+00) ==> Suspected discontinuity encountered at r=1.09000037e+00 (|T^5| = 1.69042297e+00) ==> Suspected discontinuity encountered at r=1.10000037e+00 (|T^5| = 1.42200281e+00) ==> Suspected discontinuity encountered at r=1.11000037e+00 (|T^5| = 1.19808385e+00) ==> Suspected discontinuity encountered at r=1.12000037e+00 (|T^5| = 1.01095365e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CHg.dat") ==> Suspected discontinuity encountered at r=1.06000037e+00 (|T^5| = 5.11971808e+01) ==> Suspected discontinuity encountered at r=1.07000037e+00 (|T^5| = 4.24773839e+01) ==> Suspected discontinuity encountered at r=1.08000037e+00 (|T^5| = 3.52758586e+01) ==> Suspected discontinuity encountered at r=1.09000037e+00 (|T^5| = 2.93666561e+01) ==> Suspected discontinuity encountered at r=1.10000037e+00 (|T^5| = 2.44738720e+01) ==> Suspected discontinuity encountered at r=1.11000037e+00 (|T^5| = 2.04404156e+01) ==> Suspected discontinuity encountered at r=1.12000037e+00 (|T^5| = 1.70913087e+01) ==> Suspected discontinuity encountered at r=1.13000037e+00 (|T^5| = 1.43170967e+01) ==> Suspected discontinuity encountered at r=1.14000037e+00 (|T^5| = 1.20120800e+01) ==> Suspected discontinuity encountered at r=1.15000037e+00 (|T^5| = 1.00929785e+01) ==> Suspected discontinuity encountered at r=1.16000037e+00 (|T^5| = 8.49116553e+00) ==> Suspected discontinuity encountered at r=1.17000037e+00 (|T^5| = 7.15841998e+00) ==> Suspected discontinuity encountered at r=1.18000037e+00 (|T^5| = 6.04010563e+00) ==> Suspected discontinuity encountered at r=1.19000037e+00 (|T^5| = 5.10402773e+00) ==> Suspected discontinuity encountered at r=1.20000037e+00 (|T^5| = 4.32164576e+00) ==> Suspected discontinuity encountered at r=1.21000037e+00 (|T^5| = 3.66105207e+00) ==> Suspected discontinuity encountered at r=1.22000037e+00 (|T^5| = 3.10769437e+00) ==> Suspected discontinuity encountered at r=1.23000037e+00 (|T^5| = 2.64059810e+00) ==> Suspected discontinuity encountered at r=1.24000037e+00 (|T^5| = 2.24724738e+00) ==> Suspected discontinuity encountered at r=1.25000037e+00 (|T^5| = 1.91397708e+00) ==> Suspected discontinuity encountered at r=1.26000037e+00 (|T^5| = 1.63393821e+00) ==> Suspected discontinuity encountered at r=1.27000037e+00 (|T^5| = 1.39421764e+00) ==> Suspected discontinuity encountered at r=1.28000037e+00 (|T^5| = 1.19335907e+00) ==> Suspected discontinuity encountered at r=1.29000037e+00 (|T^5| = 1.02137237e+00) ==> Suspected discontinuity encountered at r=7.38000037e+00 (|T^5| = 9.97848238e+00) ----------------------------------------------------------------------------------------------------- DIMER C--Ho ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.68000161e+00 -2.09445641e+00 32 64 none Cutoff separation: 9.55043000e+00 -5.39311347e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -5.39311347e-12 yes 1st-Deriv 1.28562567e-03 ** NO ** 2nd-Deriv -9.41906417e-04 ** NO ** 3rd-Deriv 7.88458931e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.34000,9.55043] at 822 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CHo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CHo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CHo.dat") ==> Suspected discontinuity encountered at r=1.36000081e+00 (|T^5| = 2.08979933e+00) ==> Suspected discontinuity encountered at r=1.37000081e+00 (|T^5| = 1.81894302e+00) ==> Suspected discontinuity encountered at r=1.38000081e+00 (|T^5| = 1.58488395e+00) ==> Suspected discontinuity encountered at r=1.39000081e+00 (|T^5| = 1.38222019e+00) ==> Suspected discontinuity encountered at r=1.40000081e+00 (|T^5| = 1.20668513e+00) ==> Suspected discontinuity encountered at r=1.41000081e+00 (|T^5| = 1.05446058e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CHo.dat") ==> Suspected discontinuity encountered at r=1.36000081e+00 (|T^5| = 2.91421470e+01) ==> Suspected discontinuity encountered at r=1.37000081e+00 (|T^5| = 2.51333167e+01) ==> Suspected discontinuity encountered at r=1.38000081e+00 (|T^5| = 2.17642201e+01) ==> Suspected discontinuity encountered at r=1.39000081e+00 (|T^5| = 1.88405634e+01) ==> Suspected discontinuity encountered at r=1.40000081e+00 (|T^5| = 1.63327662e+01) ==> Suspected discontinuity encountered at r=1.41000081e+00 (|T^5| = 1.41669546e+01) ==> Suspected discontinuity encountered at r=1.42000081e+00 (|T^5| = 1.23095284e+01) ==> Suspected discontinuity encountered at r=1.43000081e+00 (|T^5| = 1.06938625e+01) ==> Suspected discontinuity encountered at r=1.44000081e+00 (|T^5| = 9.31883737e+00) ==> Suspected discontinuity encountered at r=1.45000081e+00 (|T^5| = 8.10804202e+00) ==> Suspected discontinuity encountered at r=1.46000081e+00 (|T^5| = 7.07269197e+00) ==> Suspected discontinuity encountered at r=1.47000081e+00 (|T^5| = 6.16762428e+00) ==> Suspected discontinuity encountered at r=1.48000081e+00 (|T^5| = 5.39710869e+00) ==> Suspected discontinuity encountered at r=1.49000081e+00 (|T^5| = 4.70993961e+00) ==> Suspected discontinuity encountered at r=1.50000081e+00 (|T^5| = 4.12508800e+00) ==> Suspected discontinuity encountered at r=1.51000081e+00 (|T^5| = 3.61462596e+00) ==> Suspected discontinuity encountered at r=1.52000081e+00 (|T^5| = 3.16448603e+00) ==> Suspected discontinuity encountered at r=1.53000081e+00 (|T^5| = 2.78009097e+00) ==> Suspected discontinuity encountered at r=1.54000081e+00 (|T^5| = 2.44002735e+00) ==> Suspected discontinuity encountered at r=1.55000081e+00 (|T^5| = 2.14429169e+00) ==> Suspected discontinuity encountered at r=1.56000081e+00 (|T^5| = 1.88488808e+00) ==> Suspected discontinuity encountered at r=1.57000081e+00 (|T^5| = 1.66425438e+00) ==> Suspected discontinuity encountered at r=1.58000081e+00 (|T^5| = 1.45697517e+00) ==> Suspected discontinuity encountered at r=1.59000081e+00 (|T^5| = 1.29573146e+00) ==> Suspected discontinuity encountered at r=1.60000081e+00 (|T^5| = 1.13393496e+00) ==> Suspected discontinuity encountered at r=1.61000081e+00 (|T^5| = 1.00829588e+00) ==> Suspected discontinuity encountered at r=9.52000081e+00 (|T^5| = 5.03290176e+00) ----------------------------------------------------------------------------------------------------- DIMER C--Hs ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.10000302e+00 -4.93837935e+00 31 62 none Cutoff separation: 7.48354500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.86852560e-03 ** NO ** 2nd-Deriv -3.61712360e-03 ** NO ** 3rd-Deriv 3.86194636e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.05000,7.48355] at 644 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CHs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CHs.dat") ==> Suspected discontinuity encountered at r=1.07000151e+00 (|T^5| = 1.47626452e+00) ==> Suspected discontinuity encountered at r=1.08000151e+00 (|T^5| = 1.24939135e+00) ==> Suspected discontinuity encountered at r=1.09000151e+00 (|T^5| = 1.05900166e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CHs.dat") ==> Suspected discontinuity encountered at r=1.07000151e+00 (|T^5| = 2.47463128e+01) ==> Suspected discontinuity encountered at r=1.08000151e+00 (|T^5| = 2.07504939e+01) ==> Suspected discontinuity encountered at r=1.09000151e+00 (|T^5| = 1.74280528e+01) ==> Suspected discontinuity encountered at r=1.10000151e+00 (|T^5| = 1.46608187e+01) ==> Suspected discontinuity encountered at r=1.11000151e+00 (|T^5| = 1.23521365e+01) ==> Suspected discontinuity encountered at r=1.12000151e+00 (|T^5| = 1.04230003e+01) ==> Suspected discontinuity encountered at r=1.13000151e+00 (|T^5| = 8.80827611e+00) ==> Suspected discontinuity encountered at r=1.14000151e+00 (|T^5| = 7.45480005e+00) ==> Suspected discontinuity encountered at r=1.15000151e+00 (|T^5| = 6.31834185e+00) ==> Suspected discontinuity encountered at r=1.16000151e+00 (|T^5| = 5.36284006e+00) ==> Suspected discontinuity encountered at r=1.17000151e+00 (|T^5| = 4.55818417e+00) ==> Suspected discontinuity encountered at r=1.18000151e+00 (|T^5| = 3.87956410e+00) ==> Suspected discontinuity encountered at r=1.19000151e+00 (|T^5| = 3.30650604e+00) ==> Suspected discontinuity encountered at r=1.20000151e+00 (|T^5| = 2.82178492e+00) ==> Suspected discontinuity encountered at r=1.21000151e+00 (|T^5| = 2.41130328e+00) ==> Suspected discontinuity encountered at r=1.22000151e+00 (|T^5| = 2.06318767e+00) ==> Suspected discontinuity encountered at r=1.23000151e+00 (|T^5| = 1.76753656e+00) ==> Suspected discontinuity encountered at r=1.24000151e+00 (|T^5| = 1.51615958e+00) ==> Suspected discontinuity encountered at r=1.25000151e+00 (|T^5| = 1.30212319e+00) ==> Suspected discontinuity encountered at r=1.26000151e+00 (|T^5| = 1.11963239e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CHs.dat") ==> Suspected discontinuity encountered at r=1.07000151e+00 (|T^5| = 4.37865392e+02) ==> Suspected discontinuity encountered at r=1.08000151e+00 (|T^5| = 3.63709285e+02) ==> Suspected discontinuity encountered at r=1.09000151e+00 (|T^5| = 3.02738788e+02) ==> Suspected discontinuity encountered at r=1.10000151e+00 (|T^5| = 2.52351168e+02) ==> Suspected discontinuity encountered at r=1.11000151e+00 (|T^5| = 2.10717083e+02) ==> Suspected discontinuity encountered at r=1.12000151e+00 (|T^5| = 1.76192838e+02) ==> Suspected discontinuity encountered at r=1.13000151e+00 (|T^5| = 1.47644919e+02) ==> Suspected discontinuity encountered at r=1.14000151e+00 (|T^5| = 1.23797916e+02) ==> Suspected discontinuity encountered at r=1.15000151e+00 (|T^5| = 1.04091768e+02) ==> Suspected discontinuity encountered at r=1.16000151e+00 (|T^5| = 8.75276148e+01) ==> Suspected discontinuity encountered at r=1.17000151e+00 (|T^5| = 7.38062204e+01) ==> Suspected discontinuity encountered at r=1.18000151e+00 (|T^5| = 6.22630790e+01) ==> Suspected discontinuity encountered at r=1.19000151e+00 (|T^5| = 5.26465862e+01) ==> Suspected discontinuity encountered at r=1.20000151e+00 (|T^5| = 4.45295444e+01) ==> Suspected discontinuity encountered at r=1.21000151e+00 (|T^5| = 3.77664034e+01) ==> Suspected discontinuity encountered at r=1.22000151e+00 (|T^5| = 3.20254332e+01) ==> Suspected discontinuity encountered at r=1.23000151e+00 (|T^5| = 2.72360421e+01) ==> Suspected discontinuity encountered at r=1.24000151e+00 (|T^5| = 2.31607164e+01) ==> Suspected discontinuity encountered at r=1.25000151e+00 (|T^5| = 1.97442317e+01) ==> Suspected discontinuity encountered at r=1.26000151e+00 (|T^5| = 1.68316969e+01) ==> Suspected discontinuity encountered at r=1.27000151e+00 (|T^5| = 1.43915771e+01) ==> Suspected discontinuity encountered at r=1.28000151e+00 (|T^5| = 1.22902799e+01) ==> Suspected discontinuity encountered at r=1.29000151e+00 (|T^5| = 1.05384856e+01) ==> Suspected discontinuity encountered at r=1.30000151e+00 (|T^5| = 9.02751253e+00) ==> Suspected discontinuity encountered at r=1.31000151e+00 (|T^5| = 7.74721953e+00) ==> Suspected discontinuity encountered at r=1.32000151e+00 (|T^5| = 6.65882974e+00) ==> Suspected discontinuity encountered at r=1.33000151e+00 (|T^5| = 5.72671482e+00) ==> Suspected discontinuity encountered at r=1.34000151e+00 (|T^5| = 4.93574394e+00) ==> Suspected discontinuity encountered at r=1.35000151e+00 (|T^5| = 4.24946074e+00) ==> Suspected discontinuity encountered at r=1.36000151e+00 (|T^5| = 3.67186143e+00) ==> Suspected discontinuity encountered at r=1.37000151e+00 (|T^5| = 3.17116703e+00) ==> Suspected discontinuity encountered at r=1.38000151e+00 (|T^5| = 2.74249084e+00) ==> Suspected discontinuity encountered at r=1.39000151e+00 (|T^5| = 2.37470807e+00) ==> Suspected discontinuity encountered at r=1.40000151e+00 (|T^5| = 2.06021774e+00) ==> Suspected discontinuity encountered at r=1.41000151e+00 (|T^5| = 1.78264088e+00) ==> Suspected discontinuity encountered at r=1.42000151e+00 (|T^5| = 1.55410927e+00) ==> Suspected discontinuity encountered at r=1.43000151e+00 (|T^5| = 1.34584213e+00) ==> Suspected discontinuity encountered at r=1.44000151e+00 (|T^5| = 1.17376363e+00) ==> Suspected discontinuity encountered at r=1.45000151e+00 (|T^5| = 1.02182701e+00) ----------------------------------------------------------------------------------------------------- DIMER C--I ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.15000309e+00 -3.12825674e+00 31 62 none Cutoff separation: 7.66172500e+00 -1.42021811e-14 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.42021811e-14 yes 1st-Deriv 2.39356010e-03 ** NO ** 2nd-Deriv -2.18591829e-03 ** NO ** 3rd-Deriv 2.28087564e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.07500,7.66172] at 659 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CI.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CI.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CI.dat") ==> Suspected discontinuity encountered at r=1.09500155e+00 (|T^5| = 1.34283740e+01) ==> Suspected discontinuity encountered at r=1.10500155e+00 (|T^5| = 1.13052020e+01) ==> Suspected discontinuity encountered at r=1.11500155e+00 (|T^5| = 9.53225663e+00) ==> Suspected discontinuity encountered at r=1.12500155e+00 (|T^5| = 8.04969386e+00) ==> Suspected discontinuity encountered at r=1.13500155e+00 (|T^5| = 6.80775156e+00) ==> Suspected discontinuity encountered at r=1.14500155e+00 (|T^5| = 5.76588324e+00) ==> Suspected discontinuity encountered at r=1.15500155e+00 (|T^5| = 4.89048095e+00) ==> Suspected discontinuity encountered at r=1.16500155e+00 (|T^5| = 4.15383101e+00) ==> Suspected discontinuity encountered at r=1.17500155e+00 (|T^5| = 3.53307663e+00) ==> Suspected discontinuity encountered at r=1.18500155e+00 (|T^5| = 3.00914401e+00) ==> Suspected discontinuity encountered at r=1.19500155e+00 (|T^5| = 2.56639062e+00) ==> Suspected discontinuity encountered at r=1.20500155e+00 (|T^5| = 2.19163909e+00) ==> Suspected discontinuity encountered at r=1.21500155e+00 (|T^5| = 1.87405711e+00) ==> Suspected discontinuity encountered at r=1.22500155e+00 (|T^5| = 1.60453358e+00) ==> Suspected discontinuity encountered at r=1.23500155e+00 (|T^5| = 1.37548788e+00) ==> Suspected discontinuity encountered at r=1.24500155e+00 (|T^5| = 1.18061113e+00) ==> Suspected discontinuity encountered at r=1.25500155e+00 (|T^5| = 1.01456787e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CI.dat") ==> Suspected discontinuity encountered at r=1.09500155e+00 (|T^5| = 2.32189083e+02) ==> Suspected discontinuity encountered at r=1.10500155e+00 (|T^5| = 1.93703026e+02) ==> Suspected discontinuity encountered at r=1.11500155e+00 (|T^5| = 1.61856838e+02) ==> Suspected discontinuity encountered at r=1.12500155e+00 (|T^5| = 1.35501508e+02) ==> Suspected discontinuity encountered at r=1.13500155e+00 (|T^5| = 1.13581038e+02) ==> Suspected discontinuity encountered at r=1.14500155e+00 (|T^5| = 9.53469618e+01) ==> Suspected discontinuity encountered at r=1.15500155e+00 (|T^5| = 8.01915895e+01) ==> Suspected discontinuity encountered at r=1.16500155e+00 (|T^5| = 6.75364070e+01) ==> Suspected discontinuity encountered at r=1.17500155e+00 (|T^5| = 5.69308165e+01) ==> Suspected discontinuity encountered at r=1.18500155e+00 (|T^5| = 4.81098726e+01) ==> Suspected discontinuity encountered at r=1.19500155e+00 (|T^5| = 4.06715610e+01) ==> Suspected discontinuity encountered at r=1.20500155e+00 (|T^5| = 3.44567060e+01) ==> Suspected discontinuity encountered at r=1.21500155e+00 (|T^5| = 2.92148990e+01) ==> Suspected discontinuity encountered at r=1.22500155e+00 (|T^5| = 2.48162162e+01) ==> Suspected discontinuity encountered at r=1.23500155e+00 (|T^5| = 2.10971772e+01) ==> Suspected discontinuity encountered at r=1.24500155e+00 (|T^5| = 1.79685318e+01) ==> Suspected discontinuity encountered at r=1.25500155e+00 (|T^5| = 1.53176291e+01) ==> Suspected discontinuity encountered at r=1.26500155e+00 (|T^5| = 1.30739169e+01) ==> Suspected discontinuity encountered at r=1.27500155e+00 (|T^5| = 1.11726947e+01) ==> Suspected discontinuity encountered at r=1.28500155e+00 (|T^5| = 9.57020227e+00) ==> Suspected discontinuity encountered at r=1.29500155e+00 (|T^5| = 8.18536558e+00) ==> Suspected discontinuity encountered at r=1.30500155e+00 (|T^5| = 7.03330276e+00) ==> Suspected discontinuity encountered at r=1.31500155e+00 (|T^5| = 6.03151499e+00) ==> Suspected discontinuity encountered at r=1.32500155e+00 (|T^5| = 5.19229625e+00) ==> Suspected discontinuity encountered at r=1.33500155e+00 (|T^5| = 4.46406800e+00) ==> Suspected discontinuity encountered at r=1.34500155e+00 (|T^5| = 3.84852046e+00) ==> Suspected discontinuity encountered at r=1.35500155e+00 (|T^5| = 3.32287554e+00) ==> Suspected discontinuity encountered at r=1.36500155e+00 (|T^5| = 2.86196414e+00) ==> Suspected discontinuity encountered at r=1.37500155e+00 (|T^5| = 2.48330060e+00) ==> Suspected discontinuity encountered at r=1.38500155e+00 (|T^5| = 2.14104833e+00) ==> Suspected discontinuity encountered at r=1.39500155e+00 (|T^5| = 1.85986296e+00) ==> Suspected discontinuity encountered at r=1.40500155e+00 (|T^5| = 1.61118948e+00) ==> Suspected discontinuity encountered at r=1.41500155e+00 (|T^5| = 1.39813884e+00) ==> Suspected discontinuity encountered at r=1.42500155e+00 (|T^5| = 1.21480112e+00) ==> Suspected discontinuity encountered at r=1.43500155e+00 (|T^5| = 1.05767825e+00) ----------------------------------------------------------------------------------------------------- DIMER C--In ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.18000089e+00 -2.27103567e+00 31 62 none Cutoff separation: 7.76863001e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.71374408e-03 ** NO ** 2nd-Deriv -1.54359051e-03 ** NO ** 3rd-Deriv 1.58728929e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.09000,7.76863] at 668 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CIn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CIn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CIn.dat") ==> Suspected discontinuity encountered at r=1.11000044e+00 (|T^5| = 8.89875870e+00) ==> Suspected discontinuity encountered at r=1.12000044e+00 (|T^5| = 7.50899198e+00) ==> Suspected discontinuity encountered at r=1.13000044e+00 (|T^5| = 6.34584679e+00) ==> Suspected discontinuity encountered at r=1.14000044e+00 (|T^5| = 5.37076009e+00) ==> Suspected discontinuity encountered at r=1.15000044e+00 (|T^5| = 4.55211299e+00) ==> Suspected discontinuity encountered at r=1.16000044e+00 (|T^5| = 3.86374677e+00) ==> Suspected discontinuity encountered at r=1.17000044e+00 (|T^5| = 3.28406653e+00) ==> Suspected discontinuity encountered at r=1.18000044e+00 (|T^5| = 2.79520251e+00) ==> Suspected discontinuity encountered at r=1.19000044e+00 (|T^5| = 2.38233451e+00) ==> Suspected discontinuity encountered at r=1.20000044e+00 (|T^5| = 2.03313167e+00) ==> Suspected discontinuity encountered at r=1.21000044e+00 (|T^5| = 1.73742812e+00) ==> Suspected discontinuity encountered at r=1.22000044e+00 (|T^5| = 1.48659054e+00) ==> Suspected discontinuity encountered at r=1.23000044e+00 (|T^5| = 1.27362053e+00) ==> Suspected discontinuity encountered at r=1.24000044e+00 (|T^5| = 1.09249777e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CIn.dat") ==> Suspected discontinuity encountered at r=1.11000044e+00 (|T^5| = 1.51791889e+02) ==> Suspected discontinuity encountered at r=1.12000044e+00 (|T^5| = 1.26949997e+02) ==> Suspected discontinuity encountered at r=1.13000044e+00 (|T^5| = 1.06314018e+02) ==> Suspected discontinuity encountered at r=1.14000044e+00 (|T^5| = 8.92407999e+01) ==> Suspected discontinuity encountered at r=1.15000044e+00 (|T^5| = 7.49426539e+01) ==> Suspected discontinuity encountered at r=1.16000044e+00 (|T^5| = 6.30680230e+01) ==> Suspected discontinuity encountered at r=1.17000044e+00 (|T^5| = 5.31824376e+01) ==> Suspected discontinuity encountered at r=1.18000044e+00 (|T^5| = 4.48422272e+01) ==> Suspected discontinuity encountered at r=1.19000044e+00 (|T^5| = 3.79273118e+01) ==> Suspected discontinuity encountered at r=1.20000044e+00 (|T^5| = 3.20922895e+01) ==> Suspected discontinuity encountered at r=1.21000044e+00 (|T^5| = 2.71923757e+01) ==> Suspected discontinuity encountered at r=1.22000044e+00 (|T^5| = 2.30895511e+01) ==> Suspected discontinuity encountered at r=1.23000044e+00 (|T^5| = 1.96088308e+01) ==> Suspected discontinuity encountered at r=1.24000044e+00 (|T^5| = 1.66966279e+01) ==> Suspected discontinuity encountered at r=1.25000044e+00 (|T^5| = 1.42167366e+01) ==> Suspected discontinuity encountered at r=1.26000044e+00 (|T^5| = 1.21356282e+01) ==> Suspected discontinuity encountered at r=1.27000044e+00 (|T^5| = 1.03617959e+01) ==> Suspected discontinuity encountered at r=1.28000044e+00 (|T^5| = 8.86027016e+00) ==> Suspected discontinuity encountered at r=1.29000044e+00 (|T^5| = 7.59031322e+00) ==> Suspected discontinuity encountered at r=1.30000044e+00 (|T^5| = 6.50688531e+00) ==> Suspected discontinuity encountered at r=1.31000044e+00 (|T^5| = 5.58043195e+00) ==> Suspected discontinuity encountered at r=1.32000044e+00 (|T^5| = 4.79929638e+00) ==> Suspected discontinuity encountered at r=1.33000044e+00 (|T^5| = 4.12773056e+00) ==> Suspected discontinuity encountered at r=1.34000044e+00 (|T^5| = 3.55205911e+00) ==> Suspected discontinuity encountered at r=1.35000044e+00 (|T^5| = 3.06885304e+00) ==> Suspected discontinuity encountered at r=1.36000044e+00 (|T^5| = 2.63969055e+00) ==> Suspected discontinuity encountered at r=1.37000044e+00 (|T^5| = 2.29083650e+00) ==> Suspected discontinuity encountered at r=1.38000044e+00 (|T^5| = 1.97103618e+00) ==> Suspected discontinuity encountered at r=1.39000044e+00 (|T^5| = 1.71650223e+00) ==> Suspected discontinuity encountered at r=1.40000044e+00 (|T^5| = 1.48045147e+00) ==> Suspected discontinuity encountered at r=1.41000044e+00 (|T^5| = 1.28873677e+00) ==> Suspected discontinuity encountered at r=1.42000044e+00 (|T^5| = 1.11620117e+00) ----------------------------------------------------------------------------------------------------- DIMER C--Ir ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.16999975e+00 -4.85175319e+00 31 62 none Cutoff separation: 7.73298000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.67808515e-03 ** NO ** 2nd-Deriv -3.32810666e-03 ** NO ** 3rd-Deriv 3.43917634e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.08500,7.73298] at 665 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CIr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CIr.dat") ==> Suspected discontinuity encountered at r=1.10499988e+00 (|T^5| = 1.20709391e+00) ==> Suspected discontinuity encountered at r=1.11499988e+00 (|T^5| = 1.02695905e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CIr.dat") ==> Suspected discontinuity encountered at r=1.10499988e+00 (|T^5| = 1.95953689e+01) ==> Suspected discontinuity encountered at r=1.11499988e+00 (|T^5| = 1.65225877e+01) ==> Suspected discontinuity encountered at r=1.12499988e+00 (|T^5| = 1.39526807e+01) ==> Suspected discontinuity encountered at r=1.13499988e+00 (|T^5| = 1.18000999e+01) ==> Suspected discontinuity encountered at r=1.14499988e+00 (|T^5| = 9.99421445e+00) ==> Suspected discontinuity encountered at r=1.15499988e+00 (|T^5| = 8.47688231e+00) ==> Suspected discontinuity encountered at r=1.16499988e+00 (|T^5| = 7.20002330e+00) ==> Suspected discontinuity encountered at r=1.17499988e+00 (|T^5| = 6.12406014e+00) ==> Suspected discontinuity encountered at r=1.18499988e+00 (|T^5| = 5.21595515e+00) ==> Suspected discontinuity encountered at r=1.19499988e+00 (|T^5| = 4.44846197e+00) ==> Suspected discontinuity encountered at r=1.20499988e+00 (|T^5| = 3.79896089e+00) ==> Suspected discontinuity encountered at r=1.21499988e+00 (|T^5| = 3.24842252e+00) ==> Suspected discontinuity encountered at r=1.22499988e+00 (|T^5| = 2.78129407e+00) ==> Suspected discontinuity encountered at r=1.23499988e+00 (|T^5| = 2.38426552e+00) ==> Suspected discontinuity encountered at r=1.24499988e+00 (|T^5| = 2.04646964e+00) ==> Suspected discontinuity encountered at r=1.25499988e+00 (|T^5| = 1.75866004e+00) ==> Suspected discontinuity encountered at r=1.26499988e+00 (|T^5| = 1.51314013e+00) ==> Suspected discontinuity encountered at r=1.27499988e+00 (|T^5| = 1.30339913e+00) ==> Suspected discontinuity encountered at r=1.28499988e+00 (|T^5| = 1.12407974e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CIr.dat") ==> Suspected discontinuity encountered at r=1.10499988e+00 (|T^5| = 3.35701069e+02) ==> Suspected discontinuity encountered at r=1.11499988e+00 (|T^5| = 2.80620906e+02) ==> Suspected discontinuity encountered at r=1.12499988e+00 (|T^5| = 2.34801956e+02) ==> Suspected discontinuity encountered at r=1.13499988e+00 (|T^5| = 1.96870150e+02) ==> Suspected discontinuity encountered at r=1.14499988e+00 (|T^5| = 1.65322247e+02) ==> Suspected discontinuity encountered at r=1.15499988e+00 (|T^5| = 1.38936196e+02) ==> Suspected discontinuity encountered at r=1.16499988e+00 (|T^5| = 1.17085906e+02) ==> Suspected discontinuity encountered at r=1.17499988e+00 (|T^5| = 9.86873731e+01) ==> Suspected discontinuity encountered at r=1.18499988e+00 (|T^5| = 8.33687702e+01) ==> Suspected discontinuity encountered at r=1.19499988e+00 (|T^5| = 7.05193034e+01) ==> Suspected discontinuity encountered at r=1.20499988e+00 (|T^5| = 5.97029324e+01) ==> Suspected discontinuity encountered at r=1.21499988e+00 (|T^5| = 5.06626685e+01) ==> Suspected discontinuity encountered at r=1.22499988e+00 (|T^5| = 4.29886636e+01) ==> Suspected discontinuity encountered at r=1.23499988e+00 (|T^5| = 3.65928005e+01) ==> Suspected discontinuity encountered at r=1.24499988e+00 (|T^5| = 3.11340490e+01) ==> Suspected discontinuity encountered at r=1.25499988e+00 (|T^5| = 2.65449468e+01) ==> Suspected discontinuity encountered at r=1.26499988e+00 (|T^5| = 2.26755906e+01) ==> Suspected discontinuity encountered at r=1.27499988e+00 (|T^5| = 1.93607052e+01) ==> Suspected discontinuity encountered at r=1.28499988e+00 (|T^5| = 1.65836557e+01) ==> Suspected discontinuity encountered at r=1.29499988e+00 (|T^5| = 1.41954342e+01) ==> Suspected discontinuity encountered at r=1.30499988e+00 (|T^5| = 1.21832162e+01) ==> Suspected discontinuity encountered at r=1.31499988e+00 (|T^5| = 1.04684652e+01) ==> Suspected discontinuity encountered at r=1.32499988e+00 (|T^5| = 8.98560161e+00) ==> Suspected discontinuity encountered at r=1.33499988e+00 (|T^5| = 7.74858187e+00) ==> Suspected discontinuity encountered at r=1.34499988e+00 (|T^5| = 6.66554196e+00) ==> Suspected discontinuity encountered at r=1.35499988e+00 (|T^5| = 5.75969134e+00) ==> Suspected discontinuity encountered at r=1.36499988e+00 (|T^5| = 4.96633290e+00) ==> Suspected discontinuity encountered at r=1.37499988e+00 (|T^5| = 4.29807347e+00) ==> Suspected discontinuity encountered at r=1.38499988e+00 (|T^5| = 3.71742683e+00) ==> Suspected discontinuity encountered at r=1.39499988e+00 (|T^5| = 3.21832260e+00) ==> Suspected discontinuity encountered at r=1.40499988e+00 (|T^5| = 2.79846227e+00) ==> Suspected discontinuity encountered at r=1.41499988e+00 (|T^5| = 2.41816058e+00) ==> Suspected discontinuity encountered at r=1.42499988e+00 (|T^5| = 2.11122208e+00) ==> Suspected discontinuity encountered at r=1.43499988e+00 (|T^5| = 1.82867494e+00) ==> Suspected discontinuity encountered at r=1.44499988e+00 (|T^5| = 1.59841440e+00) ==> Suspected discontinuity encountered at r=1.45499988e+00 (|T^5| = 1.38728467e+00) ==> Suspected discontinuity encountered at r=1.46499988e+00 (|T^5| = 1.21354865e+00) ==> Suspected discontinuity encountered at r=1.47499988e+00 (|T^5| = 1.05799513e+00) ----------------------------------------------------------------------------------------------------- DIMER C--K ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.79000289e+00 -1.87292302e+00 34 68 none Cutoff separation: 9.94242999e+00 -6.08062602e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -6.08062602e-12 yes 1st-Deriv 1.10431612e-03 ** NO ** 2nd-Deriv -7.77171770e-04 ** NO ** 3rd-Deriv 6.24911797e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.39500,9.94243] at 855 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CK.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CK.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CK.dat") ==> Suspected discontinuity encountered at r=1.41500145e+00 (|T^5| = 1.42916360e+00) ==> Suspected discontinuity encountered at r=1.42500145e+00 (|T^5| = 1.25065344e+00) ==> Suspected discontinuity encountered at r=1.43500145e+00 (|T^5| = 1.09546863e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CK.dat") ==> Suspected discontinuity encountered at r=1.41500145e+00 (|T^5| = 1.91698139e+01) ==> Suspected discontinuity encountered at r=1.42500145e+00 (|T^5| = 1.65833273e+01) ==> Suspected discontinuity encountered at r=1.43500145e+00 (|T^5| = 1.44902007e+01) ==> Suspected discontinuity encountered at r=1.44500145e+00 (|T^5| = 1.25956074e+01) ==> Suspected discontinuity encountered at r=1.45500145e+00 (|T^5| = 1.09623075e+01) ==> Suspected discontinuity encountered at r=1.46500145e+00 (|T^5| = 9.57841908e+00) ==> Suspected discontinuity encountered at r=1.47500145e+00 (|T^5| = 8.36484585e+00) ==> Suspected discontinuity encountered at r=1.48500145e+00 (|T^5| = 7.30183044e+00) ==> Suspected discontinuity encountered at r=1.49500145e+00 (|T^5| = 6.38554950e+00) ==> Suspected discontinuity encountered at r=1.50500145e+00 (|T^5| = 5.60065651e+00) ==> Suspected discontinuity encountered at r=1.51500145e+00 (|T^5| = 4.90074416e+00) ==> Suspected discontinuity encountered at r=1.52500145e+00 (|T^5| = 4.29643242e+00) ==> Suspected discontinuity encountered at r=1.53500145e+00 (|T^5| = 3.77672662e+00) ==> Suspected discontinuity encountered at r=1.54500145e+00 (|T^5| = 3.31143446e+00) ==> Suspected discontinuity encountered at r=1.55500145e+00 (|T^5| = 2.92104304e+00) ==> Suspected discontinuity encountered at r=1.56500145e+00 (|T^5| = 2.55750282e+00) ==> Suspected discontinuity encountered at r=1.57500145e+00 (|T^5| = 2.26529212e+00) ==> Suspected discontinuity encountered at r=1.58500145e+00 (|T^5| = 1.98566510e+00) ==> Suspected discontinuity encountered at r=1.59500145e+00 (|T^5| = 1.76047371e+00) ==> Suspected discontinuity encountered at r=1.60500145e+00 (|T^5| = 1.54663261e+00) ==> Suspected discontinuity encountered at r=1.61500145e+00 (|T^5| = 1.37216164e+00) ==> Suspected discontinuity encountered at r=1.62500145e+00 (|T^5| = 1.20961748e+00) ==> Suspected discontinuity encountered at r=1.63500145e+00 (|T^5| = 1.07241126e+00) ----------------------------------------------------------------------------------------------------- DIMER C--Kr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.92000501e+00 -3.31893444e-01 31 62 none Cutoff separation: 6.84210000e+00 -4.21191565e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -4.21191565e-13 yes 1st-Deriv 2.84367710e-04 ** NO ** 2nd-Deriv -2.90808442e-04 ** NO ** 3rd-Deriv 3.39790973e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [0.96000,6.84210] at 589 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CKr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CKr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CKr.dat") ==> Suspected discontinuity encountered at r=9.80002503e-01 (|T^5| = 2.99186934e+00) ==> Suspected discontinuity encountered at r=9.90002503e-01 (|T^5| = 2.46886657e+00) ==> Suspected discontinuity encountered at r=1.00000250e+00 (|T^5| = 2.04119885e+00) ==> Suspected discontinuity encountered at r=1.01000250e+00 (|T^5| = 1.69080154e+00) ==> Suspected discontinuity encountered at r=1.02000250e+00 (|T^5| = 1.40313538e+00) ==> Suspected discontinuity encountered at r=1.03000250e+00 (|T^5| = 1.16652582e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CKr.dat") ==> Suspected discontinuity encountered at r=9.80002503e-01 (|T^5| = 5.77785343e+01) ==> Suspected discontinuity encountered at r=9.90002503e-01 (|T^5| = 4.72012585e+01) ==> Suspected discontinuity encountered at r=1.00000250e+00 (|T^5| = 3.86340011e+01) ==> Suspected discontinuity encountered at r=1.01000250e+00 (|T^5| = 3.16901100e+01) ==> Suspected discontinuity encountered at r=1.02000250e+00 (|T^5| = 2.60381115e+01) ==> Suspected discontinuity encountered at r=1.03000250e+00 (|T^5| = 2.14430643e+01) ==> Suspected discontinuity encountered at r=1.04000250e+00 (|T^5| = 1.76828141e+01) ==> Suspected discontinuity encountered at r=1.05000250e+00 (|T^5| = 1.46171524e+01) ==> Suspected discontinuity encountered at r=1.06000250e+00 (|T^5| = 1.20989405e+01) ==> Suspected discontinuity encountered at r=1.07000250e+00 (|T^5| = 1.00359264e+01) ==> Suspected discontinuity encountered at r=1.08000250e+00 (|T^5| = 8.33520145e+00) ==> Suspected discontinuity encountered at r=1.09000250e+00 (|T^5| = 6.93900261e+00) ==> Suspected discontinuity encountered at r=1.10000250e+00 (|T^5| = 5.78348061e+00) ==> Suspected discontinuity encountered at r=1.11000250e+00 (|T^5| = 4.82788852e+00) ==> Suspected discontinuity encountered at r=1.12000250e+00 (|T^5| = 4.03928395e+00) ==> Suspected discontinuity encountered at r=1.13000250e+00 (|T^5| = 3.38185758e+00) ==> Suspected discontinuity encountered at r=1.14000250e+00 (|T^5| = 2.83809752e+00) ==> Suspected discontinuity encountered at r=1.15000250e+00 (|T^5| = 2.38435270e+00) ==> Suspected discontinuity encountered at r=1.16000250e+00 (|T^5| = 2.00598508e+00) ==> Suspected discontinuity encountered at r=1.17000250e+00 (|T^5| = 1.69097592e+00) ==> Suspected discontinuity encountered at r=1.18000250e+00 (|T^5| = 1.42642546e+00) ==> Suspected discontinuity encountered at r=1.19000250e+00 (|T^5| = 1.20633162e+00) ==> Suspected discontinuity encountered at r=1.20000250e+00 (|T^5| = 1.02023258e+00) ==> Suspected discontinuity encountered at r=6.81000250e+00 (|T^5| = 7.80579627e+00) ----------------------------------------------------------------------------------------------------- DIMER C--La ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.83000183e+00 -3.98625981e+00 34 68 none Cutoff separation: 1.00849800e+01 -1.11428436e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.11428436e-11 yes 1st-Deriv 2.31714902e-03 ** NO ** 2nd-Deriv -1.60766320e-03 ** NO ** 3rd-Deriv 1.27442502e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.41500,10.08498] at 867 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CLa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CLa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CLa.dat") ==> Suspected discontinuity encountered at r=1.43500091e+00 (|T^5| = 2.76601289e+00) ==> Suspected discontinuity encountered at r=1.44500091e+00 (|T^5| = 2.42506940e+00) ==> Suspected discontinuity encountered at r=1.45500091e+00 (|T^5| = 2.12797022e+00) ==> Suspected discontinuity encountered at r=1.46500091e+00 (|T^5| = 1.86897705e+00) ==> Suspected discontinuity encountered at r=1.47500091e+00 (|T^5| = 1.64294336e+00) ==> Suspected discontinuity encountered at r=1.48500091e+00 (|T^5| = 1.44548176e+00) ==> Suspected discontinuity encountered at r=1.49500091e+00 (|T^5| = 1.27286967e+00) ==> Suspected discontinuity encountered at r=1.50500091e+00 (|T^5| = 1.12179593e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CLa.dat") ==> Suspected discontinuity encountered at r=1.43500091e+00 (|T^5| = 3.64641465e+01) ==> Suspected discontinuity encountered at r=1.44500091e+00 (|T^5| = 3.18373383e+01) ==> Suspected discontinuity encountered at r=1.45500091e+00 (|T^5| = 2.77222874e+01) ==> Suspected discontinuity encountered at r=1.46500091e+00 (|T^5| = 2.41246560e+01) ==> Suspected discontinuity encountered at r=1.47500091e+00 (|T^5| = 2.11696771e+01) ==> Suspected discontinuity encountered at r=1.48500091e+00 (|T^5| = 1.83947672e+01) ==> Suspected discontinuity encountered at r=1.49500091e+00 (|T^5| = 1.61610864e+01) ==> Suspected discontinuity encountered at r=1.50500091e+00 (|T^5| = 1.41152506e+01) ==> Suspected discontinuity encountered at r=1.51500091e+00 (|T^5| = 1.23917589e+01) ==> Suspected discontinuity encountered at r=1.52500091e+00 (|T^5| = 1.08351568e+01) ==> Suspected discontinuity encountered at r=1.53500091e+00 (|T^5| = 9.54500830e+00) ==> Suspected discontinuity encountered at r=1.54500091e+00 (|T^5| = 8.36210268e+00) ==> Suspected discontinuity encountered at r=1.55500091e+00 (|T^5| = 7.36967894e+00) ==> Suspected discontinuity encountered at r=1.56500091e+00 (|T^5| = 6.45658527e+00) ==> Suspected discontinuity encountered at r=1.57500091e+00 (|T^5| = 5.73182242e+00) ==> Suspected discontinuity encountered at r=1.58500091e+00 (|T^5| = 5.00607195e+00) ==> Suspected discontinuity encountered at r=1.59500091e+00 (|T^5| = 4.44247879e+00) ==> Suspected discontinuity encountered at r=1.60500091e+00 (|T^5| = 3.91121626e+00) ==> Suspected discontinuity encountered at r=1.61500091e+00 (|T^5| = 3.45737790e+00) ==> Suspected discontinuity encountered at r=1.62500091e+00 (|T^5| = 3.06951224e+00) ==> Suspected discontinuity encountered at r=1.63500091e+00 (|T^5| = 2.68325524e+00) ==> Suspected discontinuity encountered at r=1.64500091e+00 (|T^5| = 2.41674504e+00) ==> Suspected discontinuity encountered at r=1.65500091e+00 (|T^5| = 2.11139786e+00) ==> Suspected discontinuity encountered at r=1.66500091e+00 (|T^5| = 1.88087624e+00) ==> Suspected discontinuity encountered at r=1.67500091e+00 (|T^5| = 1.67692596e+00) ==> Suspected discontinuity encountered at r=1.68500091e+00 (|T^5| = 1.47823767e+00) ==> Suspected discontinuity encountered at r=1.69500091e+00 (|T^5| = 1.31174839e+00) ==> Suspected discontinuity encountered at r=1.70500091e+00 (|T^5| = 1.19073254e+00) ==> Suspected discontinuity encountered at r=1.71500091e+00 (|T^5| = 1.03178216e+00) ----------------------------------------------------------------------------------------------------- DIMER C--Li ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.04000181e+00 -2.58321171e+00 31 62 none Cutoff separation: 7.26973000e+00 -4.24380496e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -4.24380496e-12 yes 1st-Deriv 2.08309324e-03 ** NO ** 2nd-Deriv -2.00496399e-03 ** NO ** 3rd-Deriv 2.20486767e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.02000,7.26973] at 625 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CLi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CLi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CLi.dat") ==> Suspected discontinuity encountered at r=1.04000090e+00 (|T^5| = 1.56582273e+01) ==> Suspected discontinuity encountered at r=1.05000090e+00 (|T^5| = 1.30638176e+01) ==> Suspected discontinuity encountered at r=1.06000090e+00 (|T^5| = 1.09180476e+01) ==> Suspected discontinuity encountered at r=1.07000090e+00 (|T^5| = 9.13994457e+00) ==> Suspected discontinuity encountered at r=1.08000090e+00 (|T^5| = 7.66404522e+00) ==> Suspected discontinuity encountered at r=1.09000090e+00 (|T^5| = 6.43688054e+00) ==> Suspected discontinuity encountered at r=1.10000090e+00 (|T^5| = 5.41473764e+00) ==> Suspected discontinuity encountered at r=1.11000090e+00 (|T^5| = 4.56204452e+00) ==> Suspected discontinuity encountered at r=1.12000090e+00 (|T^5| = 3.84947968e+00) ==> Suspected discontinuity encountered at r=1.13000090e+00 (|T^5| = 3.25310308e+00) ==> Suspected discontinuity encountered at r=1.14000090e+00 (|T^5| = 2.75317363e+00) ==> Suspected discontinuity encountered at r=1.15000090e+00 (|T^5| = 2.33345713e+00) ==> Suspected discontinuity encountered at r=1.16000090e+00 (|T^5| = 1.98052809e+00) ==> Suspected discontinuity encountered at r=1.17000090e+00 (|T^5| = 1.68334441e+00) ==> Suspected discontinuity encountered at r=1.18000090e+00 (|T^5| = 1.43271715e+00) ==> Suspected discontinuity encountered at r=1.19000090e+00 (|T^5| = 1.22105234e+00) ==> Suspected discontinuity encountered at r=1.20000090e+00 (|T^5| = 1.04204571e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CLi.dat") ==> Suspected discontinuity encountered at r=1.04000090e+00 (|T^5| = 2.85029389e+02) ==> Suspected discontinuity encountered at r=1.05000090e+00 (|T^5| = 2.35513354e+02) ==> Suspected discontinuity encountered at r=1.06000090e+00 (|T^5| = 1.95005604e+02) ==> Suspected discontinuity encountered at r=1.07000090e+00 (|T^5| = 1.61707888e+02) ==> Suspected discontinuity encountered at r=1.08000090e+00 (|T^5| = 1.34366305e+02) ==> Suspected discontinuity encountered at r=1.09000090e+00 (|T^5| = 1.11806860e+02) ==> Suspected discontinuity encountered at r=1.10000090e+00 (|T^5| = 9.32180745e+01) ==> Suspected discontinuity encountered at r=1.11000090e+00 (|T^5| = 7.78134594e+01) ==> Suspected discontinuity encountered at r=1.12000090e+00 (|T^5| = 6.50945085e+01) ==> Suspected discontinuity encountered at r=1.13000090e+00 (|T^5| = 5.45163451e+01) ==> Suspected discontinuity encountered at r=1.14000090e+00 (|T^5| = 4.57473573e+01) ==> Suspected discontinuity encountered at r=1.15000090e+00 (|T^5| = 3.84163442e+01) ==> Suspected discontinuity encountered at r=1.16000090e+00 (|T^5| = 3.23525628e+01) ==> Suspected discontinuity encountered at r=1.17000090e+00 (|T^5| = 2.72442589e+01) ==> Suspected discontinuity encountered at r=1.18000090e+00 (|T^5| = 2.30035146e+01) ==> Suspected discontinuity encountered at r=1.19000090e+00 (|T^5| = 1.94380947e+01) ==> Suspected discontinuity encountered at r=1.20000090e+00 (|T^5| = 1.64520596e+01) ==> Suspected discontinuity encountered at r=1.21000090e+00 (|T^5| = 1.39418003e+01) ==> Suspected discontinuity encountered at r=1.22000090e+00 (|T^5| = 1.18308627e+01) ==> Suspected discontinuity encountered at r=1.23000090e+00 (|T^5| = 1.00584234e+01) ==> Suspected discontinuity encountered at r=1.24000090e+00 (|T^5| = 8.55342186e+00) ==> Suspected discontinuity encountered at r=1.25000090e+00 (|T^5| = 7.28935488e+00) ==> Suspected discontinuity encountered at r=1.26000090e+00 (|T^5| = 6.22024076e+00) ==> Suspected discontinuity encountered at r=1.27000090e+00 (|T^5| = 5.30823071e+00) ==> Suspected discontinuity encountered at r=1.28000090e+00 (|T^5| = 4.54502524e+00) ==> Suspected discontinuity encountered at r=1.29000090e+00 (|T^5| = 3.88857176e+00) ==> Suspected discontinuity encountered at r=1.30000090e+00 (|T^5| = 3.33248504e+00) ==> Suspected discontinuity encountered at r=1.31000090e+00 (|T^5| = 2.86350081e+00) ==> Suspected discontinuity encountered at r=1.32000090e+00 (|T^5| = 2.45677379e+00) ==> Suspected discontinuity encountered at r=1.33000090e+00 (|T^5| = 2.11628834e+00) ==> Suspected discontinuity encountered at r=1.34000090e+00 (|T^5| = 1.82083457e+00) ==> Suspected discontinuity encountered at r=1.35000090e+00 (|T^5| = 1.56978250e+00) ==> Suspected discontinuity encountered at r=1.36000090e+00 (|T^5| = 1.35583226e+00) ==> Suspected discontinuity encountered at r=1.37000090e+00 (|T^5| = 1.17091160e+00) ==> Suspected discontinuity encountered at r=1.38000090e+00 (|T^5| = 1.01219785e+00) ----------------------------------------------------------------------------------------------------- DIMER C--Lr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.37000004e+00 -2.86349584e+00 33 66 none Cutoff separation: 8.44573000e+00 -2.09445048e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -2.09445048e-12 yes 1st-Deriv 1.98755740e-03 ** NO ** 2nd-Deriv -1.64663991e-03 ** NO ** 3rd-Deriv 1.55867543e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.18500,8.44573] at 727 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CLr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CLr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CLr.dat") ==> Suspected discontinuity encountered at r=1.20500002e+00 (|T^5| = 6.46233548e+00) ==> Suspected discontinuity encountered at r=1.21500002e+00 (|T^5| = 5.52608102e+00) ==> Suspected discontinuity encountered at r=1.22500002e+00 (|T^5| = 4.73150430e+00) ==> Suspected discontinuity encountered at r=1.23500002e+00 (|T^5| = 4.05623632e+00) ==> Suspected discontinuity encountered at r=1.24500002e+00 (|T^5| = 3.48172610e+00) ==> Suspected discontinuity encountered at r=1.25500002e+00 (|T^5| = 2.99212115e+00) ==> Suspected discontinuity encountered at r=1.26500002e+00 (|T^5| = 2.57451817e+00) ==> Suspected discontinuity encountered at r=1.27500002e+00 (|T^5| = 2.21776691e+00) ==> Suspected discontinuity encountered at r=1.28500002e+00 (|T^5| = 1.91269328e+00) ==> Suspected discontinuity encountered at r=1.29500002e+00 (|T^5| = 1.65146093e+00) ==> Suspected discontinuity encountered at r=1.30500002e+00 (|T^5| = 1.42749044e+00) ==> Suspected discontinuity encountered at r=1.31500002e+00 (|T^5| = 1.23529571e+00) ==> Suspected discontinuity encountered at r=1.32500002e+00 (|T^5| = 1.07011207e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CLr.dat") ==> Suspected discontinuity encountered at r=1.20500002e+00 (|T^5| = 1.01562869e+02) ==> Suspected discontinuity encountered at r=1.21500002e+00 (|T^5| = 8.61169330e+01) ==> Suspected discontinuity encountered at r=1.22500002e+00 (|T^5| = 7.31778342e+01) ==> Suspected discontinuity encountered at r=1.23500002e+00 (|T^5| = 6.22041400e+01) ==> Suspected discontinuity encountered at r=1.24500002e+00 (|T^5| = 5.29471328e+01) ==> Suspected discontinuity encountered at r=1.25500002e+00 (|T^5| = 4.51848790e+01) ==> Suspected discontinuity encountered at r=1.26500002e+00 (|T^5| = 3.85462634e+01) ==> Suspected discontinuity encountered at r=1.27500002e+00 (|T^5| = 3.29416402e+01) ==> Suspected discontinuity encountered at r=1.28500002e+00 (|T^5| = 2.82087062e+01) ==> Suspected discontinuity encountered at r=1.29500002e+00 (|T^5| = 2.41455420e+01) ==> Suspected discontinuity encountered at r=1.30500002e+00 (|T^5| = 2.07451348e+01) ==> Suspected discontinuity encountered at r=1.31500002e+00 (|T^5| = 1.77747030e+01) ==> Suspected discontinuity encountered at r=1.32500002e+00 (|T^5| = 1.53207724e+01) ==> Suspected discontinuity encountered at r=1.33500002e+00 (|T^5| = 1.31613748e+01) ==> Suspected discontinuity encountered at r=1.34500002e+00 (|T^5| = 1.13507444e+01) ==> Suspected discontinuity encountered at r=1.35500002e+00 (|T^5| = 9.80181445e+00) ==> Suspected discontinuity encountered at r=1.36500002e+00 (|T^5| = 8.44179934e+00) ==> Suspected discontinuity encountered at r=1.37500002e+00 (|T^5| = 7.31992360e+00) ==> Suspected discontinuity encountered at r=1.38500002e+00 (|T^5| = 6.32611671e+00) ==> Suspected discontinuity encountered at r=1.39500002e+00 (|T^5| = 5.47380312e+00) ==> Suspected discontinuity encountered at r=1.40500002e+00 (|T^5| = 4.76412775e+00) ==> Suspected discontinuity encountered at r=1.41500002e+00 (|T^5| = 4.11627329e+00) ==> Suspected discontinuity encountered at r=1.42500002e+00 (|T^5| = 3.59105974e+00) ==> Suspected discontinuity encountered at r=1.43500002e+00 (|T^5| = 3.11555816e+00) ==> Suspected discontinuity encountered at r=1.44500002e+00 (|T^5| = 2.71685105e+00) ==> Suspected discontinuity encountered at r=1.45500002e+00 (|T^5| = 2.36608765e+00) ==> Suspected discontinuity encountered at r=1.46500002e+00 (|T^5| = 2.06234682e+00) ==> Suspected discontinuity encountered at r=1.47500002e+00 (|T^5| = 1.80163292e+00) ==> Suspected discontinuity encountered at r=1.48500002e+00 (|T^5| = 1.57839309e+00) ==> Suspected discontinuity encountered at r=1.49500002e+00 (|T^5| = 1.37227093e+00) ==> Suspected discontinuity encountered at r=1.50500002e+00 (|T^5| = 1.20882644e+00) ==> Suspected discontinuity encountered at r=1.51500002e+00 (|T^5| = 1.05535719e+00) ==> Suspected discontinuity encountered at r=8.41500002e+00 (|T^5| = 1.53362029e+01) ----------------------------------------------------------------------------------------------------- DIMER C--Lu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.63000154e+00 -3.01838956e+00 32 64 none Cutoff separation: 9.37223000e+00 -3.42433330e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -3.42433330e-12 yes 1st-Deriv 1.88800918e-03 ** NO ** 2nd-Deriv -1.40953969e-03 ** NO ** 3rd-Deriv 1.20234363e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.31500,9.37223] at 806 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CLu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CLu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CLu.dat") ==> Suspected discontinuity encountered at r=1.33500077e+00 (|T^5| = 3.41395510e+00) ==> Suspected discontinuity encountered at r=1.34500077e+00 (|T^5| = 2.96384284e+00) ==> Suspected discontinuity encountered at r=1.35500077e+00 (|T^5| = 2.57583846e+00) ==> Suspected discontinuity encountered at r=1.36500077e+00 (|T^5| = 2.24087550e+00) ==> Suspected discontinuity encountered at r=1.37500077e+00 (|T^5| = 1.95147246e+00) ==> Suspected discontinuity encountered at r=1.38500077e+00 (|T^5| = 1.70111525e+00) ==> Suspected discontinuity encountered at r=1.39500077e+00 (|T^5| = 1.48436599e+00) ==> Suspected discontinuity encountered at r=1.40500077e+00 (|T^5| = 1.29646802e+00) ==> Suspected discontinuity encountered at r=1.41500077e+00 (|T^5| = 1.13344428e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CLu.dat") ==> Suspected discontinuity encountered at r=1.33500077e+00 (|T^5| = 4.83969346e+01) ==> Suspected discontinuity encountered at r=1.34500077e+00 (|T^5| = 4.17484334e+01) ==> Suspected discontinuity encountered at r=1.35500077e+00 (|T^5| = 3.60602520e+01) ==> Suspected discontinuity encountered at r=1.36500077e+00 (|T^5| = 3.10327828e+01) ==> Suspected discontinuity encountered at r=1.37500077e+00 (|T^5| = 2.69452701e+01) ==> Suspected discontinuity encountered at r=1.38500077e+00 (|T^5| = 2.32496059e+01) ==> Suspected discontinuity encountered at r=1.39500077e+00 (|T^5| = 2.01476151e+01) ==> Suspected discontinuity encountered at r=1.40500077e+00 (|T^5| = 1.75157019e+01) ==> Suspected discontinuity encountered at r=1.41500077e+00 (|T^5| = 1.51496662e+01) ==> Suspected discontinuity encountered at r=1.42500077e+00 (|T^5| = 1.32057953e+01) ==> Suspected discontinuity encountered at r=1.43500077e+00 (|T^5| = 1.14724549e+01) ==> Suspected discontinuity encountered at r=1.44500077e+00 (|T^5| = 9.97345493e+00) ==> Suspected discontinuity encountered at r=1.45500077e+00 (|T^5| = 8.72462056e+00) ==> Suspected discontinuity encountered at r=1.46500077e+00 (|T^5| = 7.57652968e+00) ==> Suspected discontinuity encountered at r=1.47500077e+00 (|T^5| = 6.64546196e+00) ==> Suspected discontinuity encountered at r=1.48500077e+00 (|T^5| = 5.77912949e+00) ==> Suspected discontinuity encountered at r=1.49500077e+00 (|T^5| = 5.07652947e+00) ==> Suspected discontinuity encountered at r=1.50500077e+00 (|T^5| = 4.43455920e+00) ==> Suspected discontinuity encountered at r=1.51500077e+00 (|T^5| = 3.88942351e+00) ==> Suspected discontinuity encountered at r=1.52500077e+00 (|T^5| = 3.40577913e+00) ==> Suspected discontinuity encountered at r=1.53500077e+00 (|T^5| = 2.99560145e+00) ==> Suspected discontinuity encountered at r=1.54500077e+00 (|T^5| = 2.62939439e+00) ==> Suspected discontinuity encountered at r=1.55500077e+00 (|T^5| = 2.30723658e+00) ==> Suspected discontinuity encountered at r=1.56500077e+00 (|T^5| = 2.04184008e+00) ==> Suspected discontinuity encountered at r=1.57500077e+00 (|T^5| = 1.78162924e+00) ==> Suspected discontinuity encountered at r=1.58500077e+00 (|T^5| = 1.58707711e+00) ==> Suspected discontinuity encountered at r=1.59500077e+00 (|T^5| = 1.38680560e+00) ==> Suspected discontinuity encountered at r=1.60500077e+00 (|T^5| = 1.23382092e+00) ==> Suspected discontinuity encountered at r=1.61500077e+00 (|T^5| = 1.08218122e+00) ----------------------------------------------------------------------------------------------------- DIMER C--Lv ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.51000473e+00 -3.29665731e+00 32 64 none Cutoff separation: 8.94462999e+00 -1.12787110e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.12787110e-11 yes 1st-Deriv 2.16061678e-03 ** NO ** 2nd-Deriv -1.69017437e-03 ** NO ** 3rd-Deriv 1.51064833e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.25500,8.94463] at 769 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CLv.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CLv.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CLv.dat") ==> Suspected discontinuity encountered at r=1.27500237e+00 (|T^5| = 5.08571672e+00) ==> Suspected discontinuity encountered at r=1.28500237e+00 (|T^5| = 4.38614764e+00) ==> Suspected discontinuity encountered at r=1.29500237e+00 (|T^5| = 3.78716474e+00) ==> Suspected discontinuity encountered at r=1.30500237e+00 (|T^5| = 3.27365039e+00) ==> Suspected discontinuity encountered at r=1.31500237e+00 (|T^5| = 2.83293139e+00) ==> Suspected discontinuity encountered at r=1.32500237e+00 (|T^5| = 2.45413745e+00) ==> Suspected discontinuity encountered at r=1.33500237e+00 (|T^5| = 2.12838707e+00) ==> Suspected discontinuity encountered at r=1.34500237e+00 (|T^5| = 1.84772640e+00) ==> Suspected discontinuity encountered at r=1.35500237e+00 (|T^5| = 1.60581673e+00) ==> Suspected discontinuity encountered at r=1.36500237e+00 (|T^5| = 1.39698219e+00) ==> Suspected discontinuity encountered at r=1.37500237e+00 (|T^5| = 1.21653799e+00) ==> Suspected discontinuity encountered at r=1.38500237e+00 (|T^5| = 1.06045945e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CLv.dat") ==> Suspected discontinuity encountered at r=1.27500237e+00 (|T^5| = 7.55027429e+01) ==> Suspected discontinuity encountered at r=1.28500237e+00 (|T^5| = 6.46574553e+01) ==> Suspected discontinuity encountered at r=1.29500237e+00 (|T^5| = 5.54169442e+01) ==> Suspected discontinuity encountered at r=1.30500237e+00 (|T^5| = 4.75013177e+01) ==> Suspected discontinuity encountered at r=1.31500237e+00 (|T^5| = 4.08139124e+01) ==> Suspected discontinuity encountered at r=1.32500237e+00 (|T^5| = 3.50897829e+01) ==> Suspected discontinuity encountered at r=1.33500237e+00 (|T^5| = 3.02221165e+01) ==> Suspected discontinuity encountered at r=1.34500237e+00 (|T^5| = 2.59869348e+01) ==> Suspected discontinuity encountered at r=1.35500237e+00 (|T^5| = 2.24981145e+01) ==> Suspected discontinuity encountered at r=1.36500237e+00 (|T^5| = 1.93636727e+01) ==> Suspected discontinuity encountered at r=1.37500237e+00 (|T^5| = 1.67654825e+01) ==> Suspected discontinuity encountered at r=1.38500237e+00 (|T^5| = 1.45264796e+01) ==> Suspected discontinuity encountered at r=1.39500237e+00 (|T^5| = 1.25521260e+01) ==> Suspected discontinuity encountered at r=1.40500237e+00 (|T^5| = 1.09046244e+01) ==> Suspected discontinuity encountered at r=1.41500237e+00 (|T^5| = 9.46830577e+00) ==> Suspected discontinuity encountered at r=1.42500237e+00 (|T^5| = 8.21886309e+00) ==> Suspected discontinuity encountered at r=1.43500237e+00 (|T^5| = 7.15113385e+00) ==> Suspected discontinuity encountered at r=1.44500237e+00 (|T^5| = 6.22681305e+00) ==> Suspected discontinuity encountered at r=1.45500237e+00 (|T^5| = 5.43001176e+00) ==> Suspected discontinuity encountered at r=1.46500237e+00 (|T^5| = 4.73060364e+00) ==> Suspected discontinuity encountered at r=1.47500237e+00 (|T^5| = 4.13506845e+00) ==> Suspected discontinuity encountered at r=1.48500237e+00 (|T^5| = 3.60851626e+00) ==> Suspected discontinuity encountered at r=1.49500237e+00 (|T^5| = 3.16463406e+00) ==> Suspected discontinuity encountered at r=1.50500237e+00 (|T^5| = 2.75956572e+00) ==> Suspected discontinuity encountered at r=1.51500237e+00 (|T^5| = 2.42856661e+00) ==> Suspected discontinuity encountered at r=1.52500237e+00 (|T^5| = 2.12095792e+00) ==> Suspected discontinuity encountered at r=1.53500237e+00 (|T^5| = 1.87027535e+00) ==> Suspected discontinuity encountered at r=1.54500237e+00 (|T^5| = 1.63201397e+00) ==> Suspected discontinuity encountered at r=1.55500237e+00 (|T^5| = 1.44802515e+00) ==> Suspected discontinuity encountered at r=1.56500237e+00 (|T^5| = 1.26338292e+00) ==> Suspected discontinuity encountered at r=1.57500237e+00 (|T^5| = 1.11793271e+00) ----------------------------------------------------------------------------------------------------- DIMER C--Mc ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.38000118e+00 -3.44960061e+00 33 66 none Cutoff separation: 8.48132999e+00 -1.80890424e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.80890424e-11 yes 1st-Deriv 2.38439104e-03 ** NO ** 2nd-Deriv -1.96711462e-03 ** NO ** 3rd-Deriv 1.85421438e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.19000,8.48133] at 730 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CMc.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CMc.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CMc.dat") ==> Suspected discontinuity encountered at r=1.21000059e+00 (|T^5| = 7.57103953e+00) ==> Suspected discontinuity encountered at r=1.22000059e+00 (|T^5| = 6.47835896e+00) ==> Suspected discontinuity encountered at r=1.23000059e+00 (|T^5| = 5.55034088e+00) ==> Suspected discontinuity encountered at r=1.24000059e+00 (|T^5| = 4.76119567e+00) ==> Suspected discontinuity encountered at r=1.25000059e+00 (|T^5| = 4.08929827e+00) ==> Suspected discontinuity encountered at r=1.26000059e+00 (|T^5| = 3.51641029e+00) ==> Suspected discontinuity encountered at r=1.27000059e+00 (|T^5| = 3.02740227e+00) ==> Suspected discontinuity encountered at r=1.28000059e+00 (|T^5| = 2.60944489e+00) ==> Suspected discontinuity encountered at r=1.29000059e+00 (|T^5| = 2.25174639e+00) ==> Suspected discontinuity encountered at r=1.30000059e+00 (|T^5| = 1.94533353e+00) ==> Suspected discontinuity encountered at r=1.31000059e+00 (|T^5| = 1.68244484e+00) ==> Suspected discontinuity encountered at r=1.32000059e+00 (|T^5| = 1.45671250e+00) ==> Suspected discontinuity encountered at r=1.33000059e+00 (|T^5| = 1.26260844e+00) ==> Suspected discontinuity encountered at r=1.34000059e+00 (|T^5| = 1.09554928e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CMc.dat") ==> Suspected discontinuity encountered at r=1.21000059e+00 (|T^5| = 1.18533156e+02) ==> Suspected discontinuity encountered at r=1.22000059e+00 (|T^5| = 1.00498202e+02) ==> Suspected discontinuity encountered at r=1.23000059e+00 (|T^5| = 8.55366981e+01) ==> Suspected discontinuity encountered at r=1.24000059e+00 (|T^5| = 7.26854086e+01) ==> Suspected discontinuity encountered at r=1.25000059e+00 (|T^5| = 6.19784039e+01) ==> Suspected discontinuity encountered at r=1.26000059e+00 (|T^5| = 5.28597860e+01) ==> Suspected discontinuity encountered at r=1.27000059e+00 (|T^5| = 4.51485747e+01) ==> Suspected discontinuity encountered at r=1.28000059e+00 (|T^5| = 3.86385831e+01) ==> Suspected discontinuity encountered at r=1.29000059e+00 (|T^5| = 3.30451777e+01) ==> Suspected discontinuity encountered at r=1.30000059e+00 (|T^5| = 2.83611329e+01) ==> Suspected discontinuity encountered at r=1.31000059e+00 (|T^5| = 2.43372498e+01) ==> Suspected discontinuity encountered at r=1.32000059e+00 (|T^5| = 2.08952577e+01) ==> Suspected discontinuity encountered at r=1.33000059e+00 (|T^5| = 1.79951239e+01) ==> Suspected discontinuity encountered at r=1.34000059e+00 (|T^5| = 1.54925910e+01) ==> Suspected discontinuity encountered at r=1.35000059e+00 (|T^5| = 1.33558673e+01) ==> Suspected discontinuity encountered at r=1.36000059e+00 (|T^5| = 1.15275081e+01) ==> Suspected discontinuity encountered at r=1.37000059e+00 (|T^5| = 9.95963266e+00) ==> Suspected discontinuity encountered at r=1.38000059e+00 (|T^5| = 8.62315312e+00) ==> Suspected discontinuity encountered at r=1.39000059e+00 (|T^5| = 7.45276410e+00) ==> Suspected discontinuity encountered at r=1.40000059e+00 (|T^5| = 6.47389318e+00) ==> Suspected discontinuity encountered at r=1.41000059e+00 (|T^5| = 5.60325628e+00) ==> Suspected discontinuity encountered at r=1.42000059e+00 (|T^5| = 4.88480321e+00) ==> Suspected discontinuity encountered at r=1.43000059e+00 (|T^5| = 4.22333927e+00) ==> Suspected discontinuity encountered at r=1.44000059e+00 (|T^5| = 3.69502114e+00) ==> Suspected discontinuity encountered at r=1.45000059e+00 (|T^5| = 3.20977966e+00) ==> Suspected discontinuity encountered at r=1.46000059e+00 (|T^5| = 2.79976505e+00) ==> Suspected discontinuity encountered at r=1.47000059e+00 (|T^5| = 2.44080277e+00) ==> Suspected discontinuity encountered at r=1.48000059e+00 (|T^5| = 2.13839132e+00) ==> Suspected discontinuity encountered at r=1.49000059e+00 (|T^5| = 1.86304791e+00) ==> Suspected discontinuity encountered at r=1.50000059e+00 (|T^5| = 1.63342256e+00) ==> Suspected discontinuity encountered at r=1.51000059e+00 (|T^5| = 1.43032172e+00) ==> Suspected discontinuity encountered at r=1.52000059e+00 (|T^5| = 1.25302084e+00) ==> Suspected discontinuity encountered at r=1.53000059e+00 (|T^5| = 1.10056437e+00) ==> Suspected discontinuity encountered at r=8.45000059e+00 (|T^5| = 3.34183514e+01) ----------------------------------------------------------------------------------------------------- DIMER C--Md ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.49000247e+00 -1.72671406e+00 32 64 none Cutoff separation: 8.87333000e+00 -7.15961145e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -7.15961145e-13 yes 1st-Deriv 1.14079080e-03 ** NO ** 2nd-Deriv -8.99571154e-04 ** NO ** 3rd-Deriv 8.10481564e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.24500,8.87333] at 763 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CMd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CMd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CMd.dat") ==> Suspected discontinuity encountered at r=1.26500123e+00 (|T^5| = 2.80902835e+00) ==> Suspected discontinuity encountered at r=1.27500123e+00 (|T^5| = 2.41986982e+00) ==> Suspected discontinuity encountered at r=1.28500123e+00 (|T^5| = 2.08698126e+00) ==> Suspected discontinuity encountered at r=1.29500123e+00 (|T^5| = 1.80198413e+00) ==> Suspected discontinuity encountered at r=1.30500123e+00 (|T^5| = 1.55764534e+00) ==> Suspected discontinuity encountered at r=1.31500123e+00 (|T^5| = 1.34793087e+00) ==> Suspected discontinuity encountered at r=1.32500123e+00 (|T^5| = 1.16771162e+00) ==> Suspected discontinuity encountered at r=1.33500123e+00 (|T^5| = 1.01269279e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CMd.dat") ==> Suspected discontinuity encountered at r=1.26500123e+00 (|T^5| = 4.20561178e+01) ==> Suspected discontinuity encountered at r=1.27500123e+00 (|T^5| = 3.59550260e+01) ==> Suspected discontinuity encountered at r=1.28500123e+00 (|T^5| = 3.07710755e+01) ==> Suspected discontinuity encountered at r=1.29500123e+00 (|T^5| = 2.63319713e+01) ==> Suspected discontinuity encountered at r=1.30500123e+00 (|T^5| = 2.26510130e+01) ==> Suspected discontinuity encountered at r=1.31500123e+00 (|T^5| = 1.93839828e+01) ==> Suspected discontinuity encountered at r=1.32500123e+00 (|T^5| = 1.67140422e+01) ==> Suspected discontinuity encountered at r=1.33500123e+00 (|T^5| = 1.43672296e+01) ==> Suspected discontinuity encountered at r=1.34500123e+00 (|T^5| = 1.23786074e+01) ==> Suspected discontinuity encountered at r=1.35500123e+00 (|T^5| = 1.06954931e+01) ==> Suspected discontinuity encountered at r=1.36500123e+00 (|T^5| = 9.21757231e+00) ==> Suspected discontinuity encountered at r=1.37500123e+00 (|T^5| = 7.97738611e+00) ==> Suspected discontinuity encountered at r=1.38500123e+00 (|T^5| = 6.90765616e+00) ==> Suspected discontinuity encountered at r=1.39500123e+00 (|T^5| = 5.97911188e+00) ==> Suspected discontinuity encountered at r=1.40500123e+00 (|T^5| = 5.18304959e+00) ==> Suspected discontinuity encountered at r=1.41500123e+00 (|T^5| = 4.50638716e+00) ==> Suspected discontinuity encountered at r=1.42500123e+00 (|T^5| = 3.91242247e+00) ==> Suspected discontinuity encountered at r=1.43500123e+00 (|T^5| = 3.40057554e+00) ==> Suspected discontinuity encountered at r=1.44500123e+00 (|T^5| = 2.96485521e+00) ==> Suspected discontinuity encountered at r=1.45500123e+00 (|T^5| = 2.58051335e+00) ==> Suspected discontinuity encountered at r=1.46500123e+00 (|T^5| = 2.25415462e+00) ==> Suspected discontinuity encountered at r=1.47500123e+00 (|T^5| = 1.96466339e+00) ==> Suspected discontinuity encountered at r=1.48500123e+00 (|T^5| = 1.71979907e+00) ==> Suspected discontinuity encountered at r=1.49500123e+00 (|T^5| = 1.50184899e+00) ==> Suspected discontinuity encountered at r=1.50500123e+00 (|T^5| = 1.31751149e+00) ==> Suspected discontinuity encountered at r=1.51500123e+00 (|T^5| = 1.15199806e+00) ==> Suspected discontinuity encountered at r=1.52500123e+00 (|T^5| = 1.01056981e+00) ----------------------------------------------------------------------------------------------------- DIMER C--Mg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.16999975e+00 -7.06776603e-01 31 62 none Cutoff separation: 7.73298000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 5.35803126e-04 ** NO ** 2nd-Deriv -4.84820192e-04 ** NO ** 3rd-Deriv 5.01000209e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.08500,7.73298] at 665 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CMg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CMg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CMg.dat") ==> Suspected discontinuity encountered at r=1.10499988e+00 (|T^5| = 2.85454795e+00) ==> Suspected discontinuity encountered at r=1.11499988e+00 (|T^5| = 2.40691672e+00) ==> Suspected discontinuity encountered at r=1.12499988e+00 (|T^5| = 2.03255104e+00) ==> Suspected discontinuity encountered at r=1.13499988e+00 (|T^5| = 1.71897348e+00) ==> Suspected discontinuity encountered at r=1.14499988e+00 (|T^5| = 1.45590078e+00) ==> Suspected discontinuity encountered at r=1.15499988e+00 (|T^5| = 1.23486647e+00) ==> Suspected discontinuity encountered at r=1.16499988e+00 (|T^5| = 1.04885881e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CMg.dat") ==> Suspected discontinuity encountered at r=1.10499988e+00 (|T^5| = 4.89040243e+01) ==> Suspected discontinuity encountered at r=1.11499988e+00 (|T^5| = 4.08779307e+01) ==> Suspected discontinuity encountered at r=1.12499988e+00 (|T^5| = 3.42058338e+01) ==> Suspected discontinuity encountered at r=1.13499988e+00 (|T^5| = 2.86783837e+01) ==> Suspected discontinuity encountered at r=1.14499988e+00 (|T^5| = 2.40836228e+01) ==> Suspected discontinuity encountered at r=1.15499988e+00 (|T^5| = 2.02386557e+01) ==> Suspected discontinuity encountered at r=1.16499988e+00 (|T^5| = 1.70571543e+01) ==> Suspected discontinuity encountered at r=1.17499988e+00 (|T^5| = 1.43766359e+01) ==> Suspected discontinuity encountered at r=1.18499988e+00 (|T^5| = 1.21430753e+01) ==> Suspected discontinuity encountered at r=1.19499988e+00 (|T^5| = 1.02747828e+01) ==> Suspected discontinuity encountered at r=1.20499988e+00 (|T^5| = 8.69581317e+00) ==> Suspected discontinuity encountered at r=1.21499988e+00 (|T^5| = 7.38090260e+00) ==> Suspected discontinuity encountered at r=1.22499988e+00 (|T^5| = 6.26215572e+00) ==> Suspected discontinuity encountered at r=1.23499988e+00 (|T^5| = 5.33068612e+00) ==> Suspected discontinuity encountered at r=1.24499988e+00 (|T^5| = 4.53555972e+00) ==> Suspected discontinuity encountered at r=1.25499988e+00 (|T^5| = 3.86651243e+00) ==> Suspected discontinuity encountered at r=1.26499988e+00 (|T^5| = 3.30385603e+00) ==> Suspected discontinuity encountered at r=1.27499988e+00 (|T^5| = 2.81980920e+00) ==> Suspected discontinuity encountered at r=1.28499988e+00 (|T^5| = 2.41604104e+00) ==> Suspected discontinuity encountered at r=1.29499988e+00 (|T^5| = 2.06808124e+00) ==> Suspected discontinuity encountered at r=1.30499988e+00 (|T^5| = 1.77447871e+00) ==> Suspected discontinuity encountered at r=1.31499988e+00 (|T^5| = 1.52515963e+00) ==> Suspected discontinuity encountered at r=1.32499988e+00 (|T^5| = 1.30898171e+00) ==> Suspected discontinuity encountered at r=1.33499988e+00 (|T^5| = 1.12866646e+00) ----------------------------------------------------------------------------------------------------- DIMER C--Mn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.15000309e+00 -1.95283053e+00 31 62 none Cutoff separation: 7.66172500e+00 -8.86552116e-15 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -8.86552116e-15 yes 1st-Deriv 1.49419233e-03 ** NO ** 2nd-Deriv -1.36457085e-03 ** NO ** 3rd-Deriv 1.42384847e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.07500,7.66172] at 659 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CMn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CMn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CMn.dat") ==> Suspected discontinuity encountered at r=1.09500155e+00 (|T^5| = 8.38273566e+00) ==> Suspected discontinuity encountered at r=1.10500155e+00 (|T^5| = 7.05732888e+00) ==> Suspected discontinuity encountered at r=1.11500155e+00 (|T^5| = 5.95056084e+00) ==> Suspected discontinuity encountered at r=1.12500155e+00 (|T^5| = 5.02506358e+00) ==> Suspected discontinuity encountered at r=1.13500155e+00 (|T^5| = 4.24977407e+00) ==> Suspected discontinuity encountered at r=1.14500155e+00 (|T^5| = 3.59938364e+00) ==> Suspected discontinuity encountered at r=1.15500155e+00 (|T^5| = 3.05290647e+00) ==> Suspected discontinuity encountered at r=1.16500155e+00 (|T^5| = 2.59305125e+00) ==> Suspected discontinuity encountered at r=1.17500155e+00 (|T^5| = 2.20554269e+00) ==> Suspected discontinuity encountered at r=1.18500155e+00 (|T^5| = 1.87847187e+00) ==> Suspected discontinuity encountered at r=1.19500155e+00 (|T^5| = 1.60208363e+00) ==> Suspected discontinuity encountered at r=1.20500155e+00 (|T^5| = 1.36814234e+00) ==> Suspected discontinuity encountered at r=1.21500155e+00 (|T^5| = 1.16988933e+00) ==> Suspected discontinuity encountered at r=1.22500155e+00 (|T^5| = 1.00163864e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CMn.dat") ==> Suspected discontinuity encountered at r=1.09500155e+00 (|T^5| = 1.44940851e+02) ==> Suspected discontinuity encountered at r=1.10500155e+00 (|T^5| = 1.20922564e+02) ==> Suspected discontinuity encountered at r=1.11500155e+00 (|T^5| = 1.01037530e+02) ==> Suspected discontinuity encountered at r=1.12500155e+00 (|T^5| = 8.45909731e+01) ==> Suspected discontinuity encountered at r=1.13500155e+00 (|T^5| = 7.08993882e+01) ==> Suspected discontinuity encountered at r=1.14500155e+00 (|T^5| = 5.95247046e+01) ==> Suspected discontinuity encountered at r=1.15500155e+00 (|T^5| = 5.00575229e+01) ==> Suspected discontinuity encountered at r=1.16500155e+00 (|T^5| = 4.21604765e+01) ==> Suspected discontinuity encountered at r=1.17500155e+00 (|T^5| = 3.55401727e+01) ==> Suspected discontinuity encountered at r=1.18500155e+00 (|T^5| = 3.00326731e+01) ==> Suspected discontinuity encountered at r=1.19500155e+00 (|T^5| = 2.53879394e+01) ==> Suspected discontinuity encountered at r=1.20500155e+00 (|T^5| = 2.15112870e+01) ==> Suspected discontinuity encountered at r=1.21500155e+00 (|T^5| = 1.82375191e+01) ==> Suspected discontinuity encountered at r=1.22500155e+00 (|T^5| = 1.54909187e+01) ==> Suspected discontinuity encountered at r=1.23500155e+00 (|T^5| = 1.31705861e+01) ==> Suspected discontinuity encountered at r=1.24500155e+00 (|T^5| = 1.12166434e+01) ==> Suspected discontinuity encountered at r=1.25500155e+00 (|T^5| = 9.56202594e+00) ==> Suspected discontinuity encountered at r=1.26500155e+00 (|T^5| = 8.16206073e+00) ==> Suspected discontinuity encountered at r=1.27500155e+00 (|T^5| = 6.97383875e+00) ==> Suspected discontinuity encountered at r=1.28500155e+00 (|T^5| = 5.97472014e+00) ==> Suspected discontinuity encountered at r=1.29500155e+00 (|T^5| = 5.10971358e+00) ==> Suspected discontinuity encountered at r=1.30500155e+00 (|T^5| = 4.39042610e+00) ==> Suspected discontinuity encountered at r=1.31500155e+00 (|T^5| = 3.76535146e+00) ==> Suspected discontinuity encountered at r=1.32500155e+00 (|T^5| = 3.24118047e+00) ==> Suspected discontinuity encountered at r=1.33500155e+00 (|T^5| = 2.78672629e+00) ==> Suspected discontinuity encountered at r=1.34500155e+00 (|T^5| = 2.40279440e+00) ==> Suspected discontinuity encountered at r=1.35500155e+00 (|T^5| = 2.07375321e+00) ==> Suspected discontinuity encountered at r=1.36500155e+00 (|T^5| = 1.78704534e+00) ==> Suspected discontinuity encountered at r=1.37500155e+00 (|T^5| = 1.54995634e+00) ==> Suspected discontinuity encountered at r=1.38500155e+00 (|T^5| = 1.33678630e+00) ==> Suspected discontinuity encountered at r=1.39500155e+00 (|T^5| = 1.16083127e+00) ==> Suspected discontinuity encountered at r=1.40500155e+00 (|T^5| = 1.00587897e+00) ----------------------------------------------------------------------------------------------------- DIMER C--Mo ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.30000331e+00 -5.33366223e+00 32 64 none Cutoff separation: 8.19628001e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.81480077e-03 ** NO ** 2nd-Deriv -3.25672705e-03 ** NO ** 3rd-Deriv 3.17459166e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.15000,8.19628] at 705 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CMo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CMo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CMo.dat") ==> Suspected discontinuity encountered at r=1.17000166e+00 (|T^5| = 1.46761734e+01) ==> Suspected discontinuity encountered at r=1.18000166e+00 (|T^5| = 1.24916472e+01) ==> Suspected discontinuity encountered at r=1.19000166e+00 (|T^5| = 1.06467875e+01) ==> Suspected discontinuity encountered at r=1.20000166e+00 (|T^5| = 9.08640807e+00) ==> Suspected discontinuity encountered at r=1.21000166e+00 (|T^5| = 7.76485407e+00) ==> Suspected discontinuity encountered at r=1.22000166e+00 (|T^5| = 6.64416560e+00) ==> Suspected discontinuity encountered at r=1.23000166e+00 (|T^5| = 5.69226540e+00) ==> Suspected discontinuity encountered at r=1.24000166e+00 (|T^5| = 4.88297549e+00) ==> Suspected discontinuity encountered at r=1.25000166e+00 (|T^5| = 4.19378375e+00) ==> Suspected discontinuity encountered at r=1.26000166e+00 (|T^5| = 3.60622865e+00) ==> Suspected discontinuity encountered at r=1.27000166e+00 (|T^5| = 3.10471751e+00) ==> Suspected discontinuity encountered at r=1.28000166e+00 (|T^5| = 2.67599868e+00) ==> Suspected discontinuity encountered at r=1.29000166e+00 (|T^5| = 2.30921796e+00) ==> Suspected discontinuity encountered at r=1.30000166e+00 (|T^5| = 1.99489659e+00) ==> Suspected discontinuity encountered at r=1.31000166e+00 (|T^5| = 1.72531206e+00) ==> Suspected discontinuity encountered at r=1.32000166e+00 (|T^5| = 1.49379957e+00) ==> Suspected discontinuity encountered at r=1.33000166e+00 (|T^5| = 1.29473877e+00) ==> Suspected discontinuity encountered at r=1.34000166e+00 (|T^5| = 1.12341513e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CMo.dat") ==> Suspected discontinuity encountered at r=1.17000166e+00 (|T^5| = 2.37516960e+02) ==> Suspected discontinuity encountered at r=1.18000166e+00 (|T^5| = 2.00446169e+02) ==> Suspected discontinuity encountered at r=1.19000166e+00 (|T^5| = 1.69482687e+02) ==> Suspected discontinuity encountered at r=1.20000166e+00 (|T^5| = 1.43380678e+02) ==> Suspected discontinuity encountered at r=1.21000166e+00 (|T^5| = 1.21506120e+02) ==> Suspected discontinuity encountered at r=1.22000166e+00 (|T^5| = 1.03203696e+02) ==> Suspected discontinuity encountered at r=1.23000166e+00 (|T^5| = 8.76280715e+01) ==> Suspected discontinuity encountered at r=1.24000166e+00 (|T^5| = 7.45993082e+01) ==> Suspected discontinuity encountered at r=1.25000166e+00 (|T^5| = 6.35423704e+01) ==> Suspected discontinuity encountered at r=1.26000166e+00 (|T^5| = 5.42317163e+01) ==> Suspected discontinuity encountered at r=1.27000166e+00 (|T^5| = 4.62977388e+01) ==> Suspected discontinuity encountered at r=1.28000166e+00 (|T^5| = 3.96240725e+01) ==> Suspected discontinuity encountered at r=1.29000166e+00 (|T^5| = 3.38981065e+01) ==> Suspected discontinuity encountered at r=1.30000166e+00 (|T^5| = 2.90875703e+01) ==> Suspected discontinuity encountered at r=1.31000166e+00 (|T^5| = 2.49495101e+01) ==> Suspected discontinuity encountered at r=1.32000166e+00 (|T^5| = 2.14441011e+01) ==> Suspected discontinuity encountered at r=1.33000166e+00 (|T^5| = 1.84411676e+01) ==> Suspected discontinuity encountered at r=1.34000166e+00 (|T^5| = 1.59012225e+01) ==> Suspected discontinuity encountered at r=1.35000166e+00 (|T^5| = 1.36846183e+01) ==> Suspected discontinuity encountered at r=1.36000166e+00 (|T^5| = 1.18314432e+01) ==> Suspected discontinuity encountered at r=1.37000166e+00 (|T^5| = 1.02075246e+01) ==> Suspected discontinuity encountered at r=1.38000166e+00 (|T^5| = 8.84296918e+00) ==> Suspected discontinuity encountered at r=1.39000166e+00 (|T^5| = 7.65293269e+00) ==> Suspected discontinuity encountered at r=1.40000166e+00 (|T^5| = 6.62420003e+00) ==> Suspected discontinuity encountered at r=1.41000166e+00 (|T^5| = 5.75517180e+00) ==> Suspected discontinuity encountered at r=1.42000166e+00 (|T^5| = 5.00412906e+00) ==> Suspected discontinuity encountered at r=1.43000166e+00 (|T^5| = 4.33706427e+00) ==> Suspected discontinuity encountered at r=1.44000166e+00 (|T^5| = 3.78165323e+00) ==> Suspected discontinuity encountered at r=1.45000166e+00 (|T^5| = 3.29626141e+00) ==> Suspected discontinuity encountered at r=1.46000166e+00 (|T^5| = 2.86721862e+00) ==> Suspected discontinuity encountered at r=1.47000166e+00 (|T^5| = 2.50772493e+00) ==> Suspected discontinuity encountered at r=1.48000166e+00 (|T^5| = 2.18605458e+00) ==> Suspected discontinuity encountered at r=1.49000166e+00 (|T^5| = 1.91564473e+00) ==> Suspected discontinuity encountered at r=1.50000166e+00 (|T^5| = 1.67243881e+00) ==> Suspected discontinuity encountered at r=1.51000166e+00 (|T^5| = 1.46637852e+00) ==> Suspected discontinuity encountered at r=1.52000166e+00 (|T^5| = 1.28516873e+00) ==> Suspected discontinuity encountered at r=1.53000166e+00 (|T^5| = 1.12851048e+00) ----------------------------------------------------------------------------------------------------- DIMER C--Mt ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.05000295e+00 -4.60277724e+00 31 62 none Cutoff separation: 7.30536500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.69357299e-03 ** NO ** 2nd-Deriv -3.53783449e-03 ** NO ** 3rd-Deriv 3.87042135e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.02500,7.30537] at 629 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CMt.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CMt.dat") ==> Suspected discontinuity encountered at r=1.04500148e+00 (|T^5| = 1.57430092e+00) ==> Suspected discontinuity encountered at r=1.05500148e+00 (|T^5| = 1.32709573e+00) ==> Suspected discontinuity encountered at r=1.06500148e+00 (|T^5| = 1.12050129e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CMt.dat") ==> Suspected discontinuity encountered at r=1.04500148e+00 (|T^5| = 2.70188611e+01) ==> Suspected discontinuity encountered at r=1.05500148e+00 (|T^5| = 2.25616319e+01) ==> Suspected discontinuity encountered at r=1.06500148e+00 (|T^5| = 1.88716646e+01) ==> Suspected discontinuity encountered at r=1.07500148e+00 (|T^5| = 1.58113341e+01) ==> Suspected discontinuity encountered at r=1.08500148e+00 (|T^5| = 1.32689844e+01) ==> Suspected discontinuity encountered at r=1.09500148e+00 (|T^5| = 1.11531723e+01) ==> Suspected discontinuity encountered at r=1.10500148e+00 (|T^5| = 9.38956964e+00) ==> Suspected discontinuity encountered at r=1.11500148e+00 (|T^5| = 7.91691552e+00) ==> Suspected discontinuity encountered at r=1.12500148e+00 (|T^5| = 6.68547485e+00) ==> Suspected discontinuity encountered at r=1.13500148e+00 (|T^5| = 5.65390004e+00) ==> Suspected discontinuity encountered at r=1.14500148e+00 (|T^5| = 4.78851462e+00) ==> Suspected discontinuity encountered at r=1.15500148e+00 (|T^5| = 4.06142863e+00) ==> Suspected discontinuity encountered at r=1.16500148e+00 (|T^5| = 3.44958471e+00) ==> Suspected discontinuity encountered at r=1.17500148e+00 (|T^5| = 2.93399565e+00) ==> Suspected discontinuity encountered at r=1.18500148e+00 (|T^5| = 2.49886352e+00) ==> Suspected discontinuity encountered at r=1.19500148e+00 (|T^5| = 2.13111631e+00) ==> Suspected discontinuity encountered at r=1.20500148e+00 (|T^5| = 1.81989738e+00) ==> Suspected discontinuity encountered at r=1.21500148e+00 (|T^5| = 1.55613414e+00) ==> Suspected discontinuity encountered at r=1.22500148e+00 (|T^5| = 1.33229226e+00) ==> Suspected discontinuity encountered at r=1.23500148e+00 (|T^5| = 1.14208706e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CMt.dat") ==> Suspected discontinuity encountered at r=1.04500148e+00 (|T^5| = 4.89335785e+02) ==> Suspected discontinuity encountered at r=1.05500148e+00 (|T^5| = 4.04905970e+02) ==> Suspected discontinuity encountered at r=1.06500148e+00 (|T^5| = 3.35446125e+02) ==> Suspected discontinuity encountered at r=1.07500148e+00 (|T^5| = 2.78480951e+02) ==> Suspected discontinuity encountered at r=1.08500148e+00 (|T^5| = 2.31513401e+02) ==> Suspected discontinuity encountered at r=1.09500148e+00 (|T^5| = 1.92902190e+02) ==> Suspected discontinuity encountered at r=1.10500148e+00 (|T^5| = 1.60854913e+02) ==> Suspected discontinuity encountered at r=1.11500148e+00 (|T^5| = 1.34486390e+02) ==> Suspected discontinuity encountered at r=1.12500148e+00 (|T^5| = 1.12519355e+02) ==> Suspected discontinuity encountered at r=1.13500148e+00 (|T^5| = 9.43617453e+01) ==> Suspected discontinuity encountered at r=1.14500148e+00 (|T^5| = 7.91709291e+01) ==> Suspected discontinuity encountered at r=1.15500148e+00 (|T^5| = 6.66300765e+01) ==> Suspected discontinuity encountered at r=1.16500148e+00 (|T^5| = 5.60772031e+01) ==> Suspected discontinuity encountered at r=1.17500148e+00 (|T^5| = 4.72890338e+01) ==> Suspected discontinuity encountered at r=1.18500148e+00 (|T^5| = 3.99644924e+01) ==> Suspected discontinuity encountered at r=1.19500148e+00 (|T^5| = 3.37645883e+01) ==> Suspected discontinuity encountered at r=1.20500148e+00 (|T^5| = 2.86303157e+01) ==> Suspected discontinuity encountered at r=1.21500148e+00 (|T^5| = 2.42546747e+01) ==> Suspected discontinuity encountered at r=1.22500148e+00 (|T^5| = 2.06124203e+01) ==> Suspected discontinuity encountered at r=1.23500148e+00 (|T^5| = 1.75233971e+01) ==> Suspected discontinuity encountered at r=1.24500148e+00 (|T^5| = 1.49143175e+01) ==> Suspected discontinuity encountered at r=1.25500148e+00 (|T^5| = 1.27280871e+01) ==> Suspected discontinuity encountered at r=1.26500148e+00 (|T^5| = 1.08522046e+01) ==> Suspected discontinuity encountered at r=1.27500148e+00 (|T^5| = 9.28121584e+00) ==> Suspected discontinuity encountered at r=1.28500148e+00 (|T^5| = 7.94195149e+00) ==> Suspected discontinuity encountered at r=1.29500148e+00 (|T^5| = 6.80182068e+00) ==> Suspected discontinuity encountered at r=1.30500148e+00 (|T^5| = 5.83625220e+00) ==> Suspected discontinuity encountered at r=1.31500148e+00 (|T^5| = 5.01162364e+00) ==> Suspected discontinuity encountered at r=1.32500148e+00 (|T^5| = 4.30704546e+00) ==> Suspected discontinuity encountered at r=1.33500148e+00 (|T^5| = 3.70910652e+00) ==> Suspected discontinuity encountered at r=1.34500148e+00 (|T^5| = 3.19510390e+00) ==> Suspected discontinuity encountered at r=1.35500148e+00 (|T^5| = 2.75663346e+00) ==> Suspected discontinuity encountered at r=1.36500148e+00 (|T^5| = 2.37906887e+00) ==> Suspected discontinuity encountered at r=1.37500148e+00 (|T^5| = 2.05825287e+00) ==> Suspected discontinuity encountered at r=1.38500148e+00 (|T^5| = 1.78008158e+00) ==> Suspected discontinuity encountered at r=1.39500148e+00 (|T^5| = 1.54226140e+00) ==> Suspected discontinuity encountered at r=1.40500148e+00 (|T^5| = 1.33771669e+00) ==> Suspected discontinuity encountered at r=1.41500148e+00 (|T^5| = 1.16080612e+00) ==> Suspected discontinuity encountered at r=1.42500148e+00 (|T^5| = 1.00831351e+00) ==> Suspected discontinuity encountered at r=7.27500148e+00 (|T^5| = 1.68555852e+01) ----------------------------------------------------------------------------------------------------- DIMER C--N ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.47000436e+00 -7.87437630e+00 30 60 none Cutoff separation: 5.23848000e+00 -1.79528094e-11 26 28 none C u t o f f S m o o t h n e s s value continuous Energy -1.79528094e-11 yes 1st-Deriv 8.81219772e-03 ** NO ** 2nd-Deriv -1.17705048e-02 ** NO ** 3rd-Deriv 1.79632139e-02 ** NO ** C o n t i n u i t y Checking continuity for r = [0.73500,5.23848] at 451 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CN.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CN.dat") ==> Suspected discontinuity encountered at r=7.55002181e-01 (|T^5| = 1.68402030e+01) ==> Suspected discontinuity encountered at r=7.65002181e-01 (|T^5| = 1.33036029e+01) ==> Suspected discontinuity encountered at r=7.75002181e-01 (|T^5| = 1.05417269e+01) ==> Suspected discontinuity encountered at r=7.85002181e-01 (|T^5| = 8.37800742e+00) ==> Suspected discontinuity encountered at r=7.95002181e-01 (|T^5| = 6.67764670e+00) ==> Suspected discontinuity encountered at r=8.05002181e-01 (|T^5| = 5.33738228e+00) ==> Suspected discontinuity encountered at r=8.15002181e-01 (|T^5| = 4.27784395e+00) ==> Suspected discontinuity encountered at r=8.25002181e-01 (|T^5| = 3.43782708e+00) ==> Suspected discontinuity encountered at r=8.35002181e-01 (|T^5| = 2.76998429e+00) ==> Suspected discontinuity encountered at r=8.45002181e-01 (|T^5| = 2.23757450e+00) ==> Suspected discontinuity encountered at r=8.55002181e-01 (|T^5| = 1.81200041e+00) ==> Suspected discontinuity encountered at r=8.65002181e-01 (|T^5| = 1.47093756e+00) ==> Suspected discontinuity encountered at r=8.75002181e-01 (|T^5| = 1.19690803e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CN.dat") ==> Suspected discontinuity encountered at r=7.55002181e-01 (|T^5| = 3.99564705e+02) ==> Suspected discontinuity encountered at r=7.65002181e-01 (|T^5| = 3.11554370e+02) ==> Suspected discontinuity encountered at r=7.75002181e-01 (|T^5| = 2.43711571e+02) ==> Suspected discontinuity encountered at r=7.85002181e-01 (|T^5| = 1.91239638e+02) ==> Suspected discontinuity encountered at r=7.95002181e-01 (|T^5| = 1.50523746e+02) ==> Suspected discontinuity encountered at r=8.05002181e-01 (|T^5| = 1.18829358e+02) ==> Suspected discontinuity encountered at r=8.15002181e-01 (|T^5| = 9.40810642e+01) ==> Suspected discontinuity encountered at r=8.25002181e-01 (|T^5| = 7.46981865e+01) ==> Suspected discontinuity encountered at r=8.35002181e-01 (|T^5| = 5.94725446e+01) ==> Suspected discontinuity encountered at r=8.45002181e-01 (|T^5| = 4.74781840e+01) ==> Suspected discontinuity encountered at r=8.55002181e-01 (|T^5| = 3.80026431e+01) ==> Suspected discontinuity encountered at r=8.65002181e-01 (|T^5| = 3.04965080e+01) ==> Suspected discontinuity encountered at r=8.75002181e-01 (|T^5| = 2.45344383e+01) ==> Suspected discontinuity encountered at r=8.85002181e-01 (|T^5| = 1.97864477e+01) ==> Suspected discontinuity encountered at r=8.95002181e-01 (|T^5| = 1.59955806e+01) ==> Suspected discontinuity encountered at r=9.05002181e-01 (|T^5| = 1.29613560e+01) ==> Suspected discontinuity encountered at r=9.15002181e-01 (|T^5| = 1.05267852e+01) ==> Suspected discontinuity encountered at r=9.25002181e-01 (|T^5| = 8.56868405e+00) ==> Suspected discontinuity encountered at r=9.35002181e-01 (|T^5| = 6.99012063e+00) ==> Suspected discontinuity encountered at r=9.45002181e-01 (|T^5| = 5.71461987e+00) ==> Suspected discontinuity encountered at r=9.55002181e-01 (|T^5| = 4.68166240e+00) ==> Suspected discontinuity encountered at r=9.65002181e-01 (|T^5| = 3.84332494e+00) ==> Suspected discontinuity encountered at r=9.75002181e-01 (|T^5| = 3.16144906e+00) ==> Suspected discontinuity encountered at r=9.85002181e-01 (|T^5| = 2.60568568e+00) ==> Suspected discontinuity encountered at r=9.95002181e-01 (|T^5| = 2.15176241e+00) ==> Suspected discontinuity encountered at r=1.00500218e+00 (|T^5| = 1.78028250e+00) ==> Suspected discontinuity encountered at r=1.01500218e+00 (|T^5| = 1.47566116e+00) ==> Suspected discontinuity encountered at r=1.02500218e+00 (|T^5| = 1.22538646e+00) ==> Suspected discontinuity encountered at r=1.03500218e+00 (|T^5| = 1.01936744e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CN.dat") ==> Suspected discontinuity encountered at r=7.55002181e-01 (|T^5| = 1.00074121e+04) ==> Suspected discontinuity encountered at r=7.65002181e-01 (|T^5| = 7.70141168e+03) ==> Suspected discontinuity encountered at r=7.75002181e-01 (|T^5| = 5.94731956e+03) ==> Suspected discontinuity encountered at r=7.85002181e-01 (|T^5| = 4.60748932e+03) ==> Suspected discontinuity encountered at r=7.95002181e-01 (|T^5| = 3.58143924e+03) ==> Suspected discontinuity encountered at r=8.05002181e-01 (|T^5| = 2.79217327e+03) ==> Suspected discontinuity encountered at r=8.15002181e-01 (|T^5| = 2.18386957e+03) ==> Suspected discontinuity encountered at r=8.25002181e-01 (|T^5| = 1.71297119e+03) ==> Suspected discontinuity encountered at r=8.35002181e-01 (|T^5| = 1.34762676e+03) ==> Suspected discontinuity encountered at r=8.45002181e-01 (|T^5| = 1.06318947e+03) ==> Suspected discontinuity encountered at r=8.55002181e-01 (|T^5| = 8.41099852e+02) ==> Suspected discontinuity encountered at r=8.65002181e-01 (|T^5| = 6.67255233e+02) ==> Suspected discontinuity encountered at r=8.75002181e-01 (|T^5| = 5.30688803e+02) ==> Suspected discontinuity encountered at r=8.85002181e-01 (|T^5| = 4.23208184e+02) ==> Suspected discontinuity encountered at r=8.95002181e-01 (|T^5| = 3.38323256e+02) ==> Suspected discontinuity encountered at r=9.05002181e-01 (|T^5| = 2.71151229e+02) ==> Suspected discontinuity encountered at r=9.15002181e-01 (|T^5| = 2.17830529e+02) ==> Suspected discontinuity encountered at r=9.25002181e-01 (|T^5| = 1.75411317e+02) ==> Suspected discontinuity encountered at r=9.35002181e-01 (|T^5| = 1.41582888e+02) ==> Suspected discontinuity encountered at r=9.45002181e-01 (|T^5| = 1.14532844e+02) ==> Suspected discontinuity encountered at r=9.55002181e-01 (|T^5| = 9.28606046e+01) ==> Suspected discontinuity encountered at r=9.65002181e-01 (|T^5| = 7.54498235e+01) ==> Suspected discontinuity encountered at r=9.75002181e-01 (|T^5| = 6.14304094e+01) ==> Suspected discontinuity encountered at r=9.85002181e-01 (|T^5| = 5.01307693e+01) ==> Suspected discontinuity encountered at r=9.95002181e-01 (|T^5| = 4.09794450e+01) ==> Suspected discontinuity encountered at r=1.00500218e+00 (|T^5| = 3.35777546e+01) ==> Suspected discontinuity encountered at r=1.01500218e+00 (|T^5| = 2.75568555e+01) ==> Suspected discontinuity encountered at r=1.02500218e+00 (|T^5| = 2.26663312e+01) ==> Suspected discontinuity encountered at r=1.03500218e+00 (|T^5| = 1.86745925e+01) ==> Suspected discontinuity encountered at r=1.04500218e+00 (|T^5| = 1.54157670e+01) ==> Suspected discontinuity encountered at r=1.05500218e+00 (|T^5| = 1.27483637e+01) ==> Suspected discontinuity encountered at r=1.06500218e+00 (|T^5| = 1.05615589e+01) ==> Suspected discontinuity encountered at r=1.07500218e+00 (|T^5| = 8.76343702e+00) ==> Suspected discontinuity encountered at r=1.08500218e+00 (|T^5| = 7.28642898e+00) ==> Suspected discontinuity encountered at r=1.09500218e+00 (|T^5| = 6.06658155e+00) ==> Suspected discontinuity encountered at r=1.10500218e+00 (|T^5| = 5.06034263e+00) ==> Suspected discontinuity encountered at r=1.11500218e+00 (|T^5| = 4.22609632e+00) ==> Suspected discontinuity encountered at r=1.12500218e+00 (|T^5| = 3.53783886e+00) ==> Suspected discontinuity encountered at r=1.13500218e+00 (|T^5| = 2.96337419e+00) ==> Suspected discontinuity encountered at r=1.14500218e+00 (|T^5| = 2.48784948e+00) ==> Suspected discontinuity encountered at r=1.15500218e+00 (|T^5| = 2.09096578e+00) ==> Suspected discontinuity encountered at r=1.16500218e+00 (|T^5| = 1.75995821e+00) ==> Suspected discontinuity encountered at r=1.17500218e+00 (|T^5| = 1.48416190e+00) ==> Suspected discontinuity encountered at r=1.18500218e+00 (|T^5| = 1.25249037e+00) ==> Suspected discontinuity encountered at r=1.19500218e+00 (|T^5| = 1.05887817e+00) ----------------------------------------------------------------------------------------------------- DIMER C--Na ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.42000011e+00 -2.16415353e+00 33 66 none Cutoff separation: 8.62388000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.47114236e-03 ** NO ** 2nd-Deriv -1.19365796e-03 ** NO ** 3rd-Deriv 1.10625159e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.21000,8.62388] at 742 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CNa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CNa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CNa.dat") ==> Suspected discontinuity encountered at r=1.23000006e+00 (|T^5| = 4.25346692e+00) ==> Suspected discontinuity encountered at r=1.24000006e+00 (|T^5| = 3.64870266e+00) ==> Suspected discontinuity encountered at r=1.25000006e+00 (|T^5| = 3.13383286e+00) ==> Suspected discontinuity encountered at r=1.26000006e+00 (|T^5| = 2.69479051e+00) ==> Suspected discontinuity encountered at r=1.27000006e+00 (|T^5| = 2.32007399e+00) ==> Suspected discontinuity encountered at r=1.28000006e+00 (|T^5| = 1.99975693e+00) ==> Suspected discontinuity encountered at r=1.29000006e+00 (|T^5| = 1.72568040e+00) ==> Suspected discontinuity encountered at r=1.30000006e+00 (|T^5| = 1.49081082e+00) ==> Suspected discontinuity encountered at r=1.31000006e+00 (|T^5| = 1.28940428e+00) ==> Suspected discontinuity encountered at r=1.32000006e+00 (|T^5| = 1.11636776e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CNa.dat") ==> Suspected discontinuity encountered at r=1.23000006e+00 (|T^5| = 6.55275325e+01) ==> Suspected discontinuity encountered at r=1.24000006e+00 (|T^5| = 5.57032661e+01) ==> Suspected discontinuity encountered at r=1.25000006e+00 (|T^5| = 4.74954659e+01) ==> Suspected discontinuity encountered at r=1.26000006e+00 (|T^5| = 4.05174181e+01) ==> Suspected discontinuity encountered at r=1.27000006e+00 (|T^5| = 3.45931848e+01) ==> Suspected discontinuity encountered at r=1.28000006e+00 (|T^5| = 2.96016915e+01) ==> Suspected discontinuity encountered at r=1.29000006e+00 (|T^5| = 2.53342440e+01) ==> Suspected discontinuity encountered at r=1.30000006e+00 (|T^5| = 2.17341700e+01) ==> Suspected discontinuity encountered at r=1.31000006e+00 (|T^5| = 1.86377326e+01) ==> Suspected discontinuity encountered at r=1.32000006e+00 (|T^5| = 1.60301263e+01) ==> Suspected discontinuity encountered at r=1.33000006e+00 (|T^5| = 1.37812030e+01) ==> Suspected discontinuity encountered at r=1.34000006e+00 (|T^5| = 1.18740110e+01) ==> Suspected discontinuity encountered at r=1.35000006e+00 (|T^5| = 1.02328886e+01) ==> Suspected discontinuity encountered at r=1.36000006e+00 (|T^5| = 8.83895272e+00) ==> Suspected discontinuity encountered at r=1.37000006e+00 (|T^5| = 7.63090054e+00) ==> Suspected discontinuity encountered at r=1.38000006e+00 (|T^5| = 6.60534243e+00) ==> Suspected discontinuity encountered at r=1.39000006e+00 (|T^5| = 5.71617522e+00) ==> Suspected discontinuity encountered at r=1.40000006e+00 (|T^5| = 4.96056205e+00) ==> Suspected discontinuity encountered at r=1.41000006e+00 (|T^5| = 4.29335271e+00) ==> Suspected discontinuity encountered at r=1.42000006e+00 (|T^5| = 3.73752996e+00) ==> Suspected discontinuity encountered at r=1.43000006e+00 (|T^5| = 3.25015131e+00) ==> Suspected discontinuity encountered at r=1.44000006e+00 (|T^5| = 2.82128487e+00) ==> Suspected discontinuity encountered at r=1.45000006e+00 (|T^5| = 2.46278750e+00) ==> Suspected discontinuity encountered at r=1.46000006e+00 (|T^5| = 2.14538225e+00) ==> Suspected discontinuity encountered at r=1.47000006e+00 (|T^5| = 1.87328394e+00) ==> Suspected discontinuity encountered at r=1.48000006e+00 (|T^5| = 1.63448364e+00) ==> Suspected discontinuity encountered at r=1.49000006e+00 (|T^5| = 1.43133537e+00) ==> Suspected discontinuity encountered at r=1.50000006e+00 (|T^5| = 1.25137776e+00) ==> Suspected discontinuity encountered at r=1.51000006e+00 (|T^5| = 1.09496642e+00) ----------------------------------------------------------------------------------------------------- DIMER C--Nb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.40000345e+00 -5.79258470e+00 33 66 none Cutoff separation: 8.55263000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.97044420e-03 ** NO ** 2nd-Deriv -3.24833424e-03 ** NO ** 3rd-Deriv 3.03579709e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.20000,8.55263] at 736 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CNb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CNb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CNb.dat") ==> Suspected discontinuity encountered at r=1.22000173e+00 (|T^5| = 1.20279916e+01) ==> Suspected discontinuity encountered at r=1.23000173e+00 (|T^5| = 1.03051704e+01) ==> Suspected discontinuity encountered at r=1.24000173e+00 (|T^5| = 8.83991803e+00) ==> Suspected discontinuity encountered at r=1.25000173e+00 (|T^5| = 7.59251998e+00) ==> Suspected discontinuity encountered at r=1.26000173e+00 (|T^5| = 6.52879316e+00) ==> Suspected discontinuity encountered at r=1.27000173e+00 (|T^5| = 5.62097618e+00) ==> Suspected discontinuity encountered at r=1.28000173e+00 (|T^5| = 4.84486312e+00) ==> Suspected discontinuity encountered at r=1.29000173e+00 (|T^5| = 4.18086620e+00) ==> Suspected discontinuity encountered at r=1.30000173e+00 (|T^5| = 3.61184539e+00) ==> Suspected discontinuity encountered at r=1.31000173e+00 (|T^5| = 3.12383054e+00) ==> Suspected discontinuity encountered at r=1.32000173e+00 (|T^5| = 2.70468869e+00) ==> Suspected discontinuity encountered at r=1.33000173e+00 (|T^5| = 2.34431142e+00) ==> Suspected discontinuity encountered at r=1.34000173e+00 (|T^5| = 2.03412310e+00) ==> Suspected discontinuity encountered at r=1.35000173e+00 (|T^5| = 1.76685141e+00) ==> Suspected discontinuity encountered at r=1.36000173e+00 (|T^5| = 1.53626146e+00) ==> Suspected discontinuity encountered at r=1.37000173e+00 (|T^5| = 1.33712592e+00) ==> Suspected discontinuity encountered at r=1.38000173e+00 (|T^5| = 1.16498192e+00) ==> Suspected discontinuity encountered at r=1.39000173e+00 (|T^5| = 1.01600835e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CNb.dat") ==> Suspected discontinuity encountered at r=1.22000173e+00 (|T^5| = 1.86744305e+02) ==> Suspected discontinuity encountered at r=1.23000173e+00 (|T^5| = 1.58619035e+02) ==> Suspected discontinuity encountered at r=1.24000173e+00 (|T^5| = 1.35098877e+02) ==> Suspected discontinuity encountered at r=1.25000173e+00 (|T^5| = 1.14994227e+02) ==> Suspected discontinuity encountered at r=1.26000173e+00 (|T^5| = 9.81777345e+01) ==> Suspected discontinuity encountered at r=1.27000173e+00 (|T^5| = 8.38062027e+01) ==> Suspected discontinuity encountered at r=1.28000173e+00 (|T^5| = 7.17477096e+01) ==> Suspected discontinuity encountered at r=1.29000173e+00 (|T^5| = 6.13345671e+01) ==> Suspected discontinuity encountered at r=1.30000173e+00 (|T^5| = 5.27074125e+01) ==> Suspected discontinuity encountered at r=1.31000173e+00 (|T^5| = 4.51022321e+01) ==> Suspected discontinuity encountered at r=1.32000173e+00 (|T^5| = 3.88787382e+01) ==> Suspected discontinuity encountered at r=1.33000173e+00 (|T^5| = 3.33775137e+01) ==> Suspected discontinuity encountered at r=1.34000173e+00 (|T^5| = 2.87434243e+01) ==> Suspected discontinuity encountered at r=1.35000173e+00 (|T^5| = 2.48352912e+01) ==> Suspected discontinuity encountered at r=1.36000173e+00 (|T^5| = 2.13731209e+01) ==> Suspected discontinuity encountered at r=1.37000173e+00 (|T^5| = 1.85118495e+01) ==> Suspected discontinuity encountered at r=1.38000173e+00 (|T^5| = 1.60022019e+01) ==> Suspected discontinuity encountered at r=1.39000173e+00 (|T^5| = 1.38353981e+01) ==> Suspected discontinuity encountered at r=1.40000173e+00 (|T^5| = 1.20273005e+01) ==> Suspected discontinuity encountered at r=1.41000173e+00 (|T^5| = 1.03995100e+01) ==> Suspected discontinuity encountered at r=1.42000173e+00 (|T^5| = 9.06326634e+00) ==> Suspected discontinuity encountered at r=1.43000173e+00 (|T^5| = 7.85167995e+00) ==> Suspected discontinuity encountered at r=1.44000173e+00 (|T^5| = 6.86352595e+00) ==> Suspected discontinuity encountered at r=1.45000173e+00 (|T^5| = 5.94517491e+00) ==> Suspected discontinuity encountered at r=1.46000173e+00 (|T^5| = 5.20553508e+00) ==> Suspected discontinuity encountered at r=1.47000173e+00 (|T^5| = 4.54056584e+00) ==> Suspected discontinuity encountered at r=1.48000173e+00 (|T^5| = 3.95670186e+00) ==> Suspected discontinuity encountered at r=1.49000173e+00 (|T^5| = 3.46857496e+00) ==> Suspected discontinuity encountered at r=1.50000173e+00 (|T^5| = 3.02668307e+00) ==> Suspected discontinuity encountered at r=1.51000173e+00 (|T^5| = 2.66210433e+00) ==> Suspected discontinuity encountered at r=1.52000173e+00 (|T^5| = 2.32193431e+00) ==> Suspected discontinuity encountered at r=1.53000173e+00 (|T^5| = 2.04429240e+00) ==> Suspected discontinuity encountered at r=1.54000173e+00 (|T^5| = 1.79294137e+00) ==> Suspected discontinuity encountered at r=1.55000173e+00 (|T^5| = 1.57568461e+00) ==> Suspected discontinuity encountered at r=1.56000173e+00 (|T^5| = 1.38650607e+00) ==> Suspected discontinuity encountered at r=1.57000173e+00 (|T^5| = 1.21815983e+00) ==> Suspected discontinuity encountered at r=1.58000173e+00 (|T^5| = 1.07729566e+00) ==> Suspected discontinuity encountered at r=8.52000173e+00 (|T^5| = 6.79604880e+01) ----------------------------------------------------------------------------------------------------- DIMER C--Nd ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.77000062e+00 -2.28261033e+00 32 64 none Cutoff separation: 9.87118000e+00 -6.15110133e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -6.15110133e-12 yes 1st-Deriv 1.35556651e-03 ** NO ** 2nd-Deriv -9.60877248e-04 ** NO ** 3rd-Deriv 7.78203350e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.38500,9.87118] at 849 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CNd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CNd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CNd.dat") ==> Suspected discontinuity encountered at r=1.40500031e+00 (|T^5| = 1.82743285e+00) ==> Suspected discontinuity encountered at r=1.41500031e+00 (|T^5| = 1.59769146e+00) ==> Suspected discontinuity encountered at r=1.42500031e+00 (|T^5| = 1.39809860e+00) ==> Suspected discontinuity encountered at r=1.43500031e+00 (|T^5| = 1.22460945e+00) ==> Suspected discontinuity encountered at r=1.44500031e+00 (|T^5| = 1.07364394e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CNd.dat") ==> Suspected discontinuity encountered at r=1.40500031e+00 (|T^5| = 2.46927016e+01) ==> Suspected discontinuity encountered at r=1.41500031e+00 (|T^5| = 2.13609223e+01) ==> Suspected discontinuity encountered at r=1.42500031e+00 (|T^5| = 1.85928264e+01) ==> Suspected discontinuity encountered at r=1.43500031e+00 (|T^5| = 1.61839893e+01) ==> Suspected discontinuity encountered at r=1.44500031e+00 (|T^5| = 1.40651935e+01) ==> Suspected discontinuity encountered at r=1.45500031e+00 (|T^5| = 1.22787729e+01) ==> Suspected discontinuity encountered at r=1.46500031e+00 (|T^5| = 1.06874879e+01) ==> Suspected discontinuity encountered at r=1.47500031e+00 (|T^5| = 9.36462713e+00) ==> Suspected discontinuity encountered at r=1.48500031e+00 (|T^5| = 8.15533520e+00) ==> Suspected discontinuity encountered at r=1.49500031e+00 (|T^5| = 7.14328596e+00) ==> Suspected discontinuity encountered at r=1.50500031e+00 (|T^5| = 6.25643287e+00) ==> Suspected discontinuity encountered at r=1.51500031e+00 (|T^5| = 5.48256810e+00) ==> Suspected discontinuity encountered at r=1.52500031e+00 (|T^5| = 4.80021578e+00) ==> Suspected discontinuity encountered at r=1.53500031e+00 (|T^5| = 4.22351621e+00) ==> Suspected discontinuity encountered at r=1.54500031e+00 (|T^5| = 3.70112968e+00) ==> Suspected discontinuity encountered at r=1.55500031e+00 (|T^5| = 3.26663812e+00) ==> Suspected discontinuity encountered at r=1.56500031e+00 (|T^5| = 2.85616091e+00) ==> Suspected discontinuity encountered at r=1.57500031e+00 (|T^5| = 2.53557939e+00) ==> Suspected discontinuity encountered at r=1.58500031e+00 (|T^5| = 2.21899582e+00) ==> Suspected discontinuity encountered at r=1.59500031e+00 (|T^5| = 1.96536884e+00) ==> Suspected discontinuity encountered at r=1.60500031e+00 (|T^5| = 1.73336692e+00) ==> Suspected discontinuity encountered at r=1.61500031e+00 (|T^5| = 1.52943514e+00) ==> Suspected discontinuity encountered at r=1.62500031e+00 (|T^5| = 1.35646876e+00) ==> Suspected discontinuity encountered at r=1.63500031e+00 (|T^5| = 1.19213725e+00) ==> Suspected discontinuity encountered at r=1.64500031e+00 (|T^5| = 1.06913032e+00) ----------------------------------------------------------------------------------------------------- DIMER C--Ne ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.34000081e+00 -1.52266129e-01 28 56 none Cutoff separation: 4.77521500e+00 -5.73132606e-13 26 28 none C u t o f f S m o o t h n e s s value continuous Energy -5.73132606e-13 yes 1st-Deriv 1.86928927e-04 ** NO ** 2nd-Deriv -2.73904855e-04 ** NO ** 3rd-Deriv 4.58565158e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [0.67000,4.77521] at 411 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CNe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CNe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CNe.dat") ==> Suspected discontinuity encountered at r=6.90000404e-01 (|T^5| = 1.39425526e+01) ==> Suspected discontinuity encountered at r=7.00000404e-01 (|T^5| = 1.06223647e+01) ==> Suspected discontinuity encountered at r=7.10000404e-01 (|T^5| = 8.12393211e+00) ==> Suspected discontinuity encountered at r=7.20000404e-01 (|T^5| = 6.23634847e+00) ==> Suspected discontinuity encountered at r=7.30000404e-01 (|T^5| = 4.80473205e+00) ==> Suspected discontinuity encountered at r=7.40000404e-01 (|T^5| = 3.71483213e+00) ==> Suspected discontinuity encountered at r=7.50000404e-01 (|T^5| = 2.88203664e+00) ==> Suspected discontinuity encountered at r=7.60000404e-01 (|T^5| = 2.24341739e+00) ==> Suspected discontinuity encountered at r=7.70000404e-01 (|T^5| = 1.75199657e+00) ==> Suspected discontinuity encountered at r=7.80000404e-01 (|T^5| = 1.37256147e+00) ==> Suspected discontinuity encountered at r=7.90000404e-01 (|T^5| = 1.07862612e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CNe.dat") ==> Suspected discontinuity encountered at r=6.90000404e-01 (|T^5| = 3.81971947e+02) ==> Suspected discontinuity encountered at r=7.00000404e-01 (|T^5| = 2.86878317e+02) ==> Suspected discontinuity encountered at r=7.10000404e-01 (|T^5| = 2.16328374e+02) ==> Suspected discontinuity encountered at r=7.20000404e-01 (|T^5| = 1.63772655e+02) ==> Suspected discontinuity encountered at r=7.30000404e-01 (|T^5| = 1.24459360e+02) ==> Suspected discontinuity encountered at r=7.40000404e-01 (|T^5| = 9.49335382e+01) ==> Suspected discontinuity encountered at r=7.50000404e-01 (|T^5| = 7.26767351e+01) ==> Suspected discontinuity encountered at r=7.60000404e-01 (|T^5| = 5.58322770e+01) ==> Suspected discontinuity encountered at r=7.70000404e-01 (|T^5| = 4.30403910e+01) ==> Suspected discontinuity encountered at r=7.80000404e-01 (|T^5| = 3.32892031e+01) ==> Suspected discontinuity encountered at r=7.90000404e-01 (|T^5| = 2.58325362e+01) ==> Suspected discontinuity encountered at r=8.00000404e-01 (|T^5| = 2.01079806e+01) ==> Suspected discontinuity encountered at r=8.10000404e-01 (|T^5| = 1.57021462e+01) ==> Suspected discontinuity encountered at r=8.20000404e-01 (|T^5| = 1.22976149e+01) ==> Suspected discontinuity encountered at r=8.30000404e-01 (|T^5| = 9.66021924e+00) ==> Suspected discontinuity encountered at r=8.40000404e-01 (|T^5| = 7.60986257e+00) ==> Suspected discontinuity encountered at r=8.50000404e-01 (|T^5| = 6.01182779e+00) ==> Suspected discontinuity encountered at r=8.60000404e-01 (|T^5| = 4.76228258e+00) ==> Suspected discontinuity encountered at r=8.70000404e-01 (|T^5| = 3.78237829e+00) ==> Suspected discontinuity encountered at r=8.80000404e-01 (|T^5| = 3.01223855e+00) ==> Suspected discontinuity encountered at r=8.90000404e-01 (|T^5| = 2.40489228e+00) ==> Suspected discontinuity encountered at r=9.00000404e-01 (|T^5| = 1.92474695e+00) ==> Suspected discontinuity encountered at r=9.10000404e-01 (|T^5| = 1.54432762e+00) ==> Suspected discontinuity encountered at r=9.20000404e-01 (|T^5| = 1.24203098e+00) ==> Suspected discontinuity encountered at r=9.30000404e-01 (|T^5| = 1.00118549e+00) ----------------------------------------------------------------------------------------------------- DIMER C--Nh ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.11999968e+00 -1.81706881e+00 31 62 none Cutoff separation: 7.55482001e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.40997156e-03 ** NO ** 2nd-Deriv -1.30592185e-03 ** NO ** 3rd-Deriv 1.38090142e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.06000,7.55482] at 650 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CNh.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CNh.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CNh.dat") ==> Suspected discontinuity encountered at r=1.07999984e+00 (|T^5| = 8.55540323e+00) ==> Suspected discontinuity encountered at r=1.08999984e+00 (|T^5| = 7.18562130e+00) ==> Suspected discontinuity encountered at r=1.09999984e+00 (|T^5| = 6.04466398e+00) ==> Suspected discontinuity encountered at r=1.10999984e+00 (|T^5| = 5.09283306e+00) ==> Suspected discontinuity encountered at r=1.11999984e+00 (|T^5| = 4.29744114e+00) ==> Suspected discontinuity encountered at r=1.12999984e+00 (|T^5| = 3.63170936e+00) ==> Suspected discontinuity encountered at r=1.13999984e+00 (|T^5| = 3.07366069e+00) ==> Suspected discontinuity encountered at r=1.14999984e+00 (|T^5| = 2.60510918e+00) ==> Suspected discontinuity encountered at r=1.15999984e+00 (|T^5| = 2.21115549e+00) ==> Suspected discontinuity encountered at r=1.16999984e+00 (|T^5| = 1.87938826e+00) ==> Suspected discontinuity encountered at r=1.17999984e+00 (|T^5| = 1.59960230e+00) ==> Suspected discontinuity encountered at r=1.18999984e+00 (|T^5| = 1.36331945e+00) ==> Suspected discontinuity encountered at r=1.19999984e+00 (|T^5| = 1.16347208e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CNh.dat") ==> Suspected discontinuity encountered at r=1.07999984e+00 (|T^5| = 1.49972585e+02) ==> Suspected discontinuity encountered at r=1.08999984e+00 (|T^5| = 1.24786838e+02) ==> Suspected discontinuity encountered at r=1.09999984e+00 (|T^5| = 1.04076595e+02) ==> Suspected discontinuity encountered at r=1.10999984e+00 (|T^5| = 8.68470411e+01) ==> Suspected discontinuity encountered at r=1.11999984e+00 (|T^5| = 7.26747967e+01) ==> Suspected discontinuity encountered at r=1.12999984e+00 (|T^5| = 6.08400506e+01) ==> Suspected discontinuity encountered at r=1.13999984e+00 (|T^5| = 5.10715937e+01) ==> Suspected discontinuity encountered at r=1.14999984e+00 (|T^5| = 4.28978103e+01) ==> Suspected discontinuity encountered at r=1.15999984e+00 (|T^5| = 3.60961585e+01) ==> Suspected discontinuity encountered at r=1.16999984e+00 (|T^5| = 3.04288400e+01) ==> Suspected discontinuity encountered at r=1.17999984e+00 (|T^5| = 2.56699349e+01) ==> Suspected discontinuity encountered at r=1.18999984e+00 (|T^5| = 2.17054904e+01) ==> Suspected discontinuity encountered at r=1.19999984e+00 (|T^5| = 1.83667826e+01) ==> Suspected discontinuity encountered at r=1.20999984e+00 (|T^5| = 1.55579427e+01) ==> Suspected discontinuity encountered at r=1.21999984e+00 (|T^5| = 1.32191272e+01) ==> Suspected discontinuity encountered at r=1.22999984e+00 (|T^5| = 1.12193437e+01) ==> Suspected discontinuity encountered at r=1.23999984e+00 (|T^5| = 9.55467996e+00) ==> Suspected discontinuity encountered at r=1.24999984e+00 (|T^5| = 8.13667016e+00) ==> Suspected discontinuity encountered at r=1.25999984e+00 (|T^5| = 6.94653016e+00) ==> Suspected discontinuity encountered at r=1.26999984e+00 (|T^5| = 5.92480752e+00) ==> Suspected discontinuity encountered at r=1.27999984e+00 (|T^5| = 5.07594372e+00) ==> Suspected discontinuity encountered at r=1.28999984e+00 (|T^5| = 4.34076559e+00) ==> Suspected discontinuity encountered at r=1.29999984e+00 (|T^5| = 3.72178908e+00) ==> Suspected discontinuity encountered at r=1.30999984e+00 (|T^5| = 3.19668424e+00) ==> Suspected discontinuity encountered at r=1.31999984e+00 (|T^5| = 2.74477778e+00) ==> Suspected discontinuity encountered at r=1.32999984e+00 (|T^5| = 2.36079848e+00) ==> Suspected discontinuity encountered at r=1.33999984e+00 (|T^5| = 2.03556992e+00) ==> Suspected discontinuity encountered at r=1.34999984e+00 (|T^5| = 1.75177639e+00) ==> Suspected discontinuity encountered at r=1.35999984e+00 (|T^5| = 1.51454832e+00) ==> Suspected discontinuity encountered at r=1.36999984e+00 (|T^5| = 1.30728212e+00) ==> Suspected discontinuity encountered at r=1.37999984e+00 (|T^5| = 1.13117400e+00) ----------------------------------------------------------------------------------------------------- DIMER C--Ni ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.00000288e+00 -3.63256886e+00 32 64 none Cutoff separation: 7.12719000e+00 -9.44588375e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -9.44588375e-12 yes 1st-Deriv 2.98787608e-03 ** NO ** 2nd-Deriv -2.93332641e-03 ** NO ** 3rd-Deriv 3.29030615e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.00000,7.12719] at 613 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CNi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CNi.dat") ==> Suspected discontinuity encountered at r=1.02000144e+00 (|T^5| = 1.42597166e+00) ==> Suspected discontinuity encountered at r=1.03000144e+00 (|T^5| = 1.19707658e+00) ==> Suspected discontinuity encountered at r=1.04000144e+00 (|T^5| = 1.00661325e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CNi.dat") ==> Suspected discontinuity encountered at r=1.02000144e+00 (|T^5| = 2.50709169e+01) ==> Suspected discontinuity encountered at r=1.03000144e+00 (|T^5| = 2.08435631e+01) ==> Suspected discontinuity encountered at r=1.04000144e+00 (|T^5| = 1.73597170e+01) ==> Suspected discontinuity encountered at r=1.05000144e+00 (|T^5| = 1.44833933e+01) ==> Suspected discontinuity encountered at r=1.06000144e+00 (|T^5| = 1.21042710e+01) ==> Suspected discontinuity encountered at r=1.07000144e+00 (|T^5| = 1.01329694e+01) ==> Suspected discontinuity encountered at r=1.08000144e+00 (|T^5| = 8.49664381e+00) ==> Suspected discontinuity encountered at r=1.09000144e+00 (|T^5| = 7.13608294e+00) ==> Suspected discontinuity encountered at r=1.10000144e+00 (|T^5| = 6.00289710e+00) ==> Suspected discontinuity encountered at r=1.11000144e+00 (|T^5| = 5.05750131e+00) ==> Suspected discontinuity encountered at r=1.12000144e+00 (|T^5| = 4.26753604e+00) ==> Suspected discontinuity encountered at r=1.13000144e+00 (|T^5| = 3.60634810e+00) ==> Suspected discontinuity encountered at r=1.14000144e+00 (|T^5| = 3.05210445e+00) ==> Suspected discontinuity encountered at r=1.15000144e+00 (|T^5| = 2.58678589e+00) ==> Suspected discontinuity encountered at r=1.16000144e+00 (|T^5| = 2.19552279e+00) ==> Suspected discontinuity encountered at r=1.17000144e+00 (|T^5| = 1.86605348e+00) ==> Suspected discontinuity encountered at r=1.18000144e+00 (|T^5| = 1.58820527e+00) ==> Suspected discontinuity encountered at r=1.19000144e+00 (|T^5| = 1.35355450e+00) ==> Suspected discontinuity encountered at r=1.20000144e+00 (|T^5| = 1.15510488e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CNi.dat") ==> Suspected discontinuity encountered at r=1.02000144e+00 (|T^5| = 4.65210925e+02) ==> Suspected discontinuity encountered at r=1.03000144e+00 (|T^5| = 3.83082242e+02) ==> Suspected discontinuity encountered at r=1.04000144e+00 (|T^5| = 3.15994508e+02) ==> Suspected discontinuity encountered at r=1.05000144e+00 (|T^5| = 2.61129382e+02) ==> Suspected discontinuity encountered at r=1.06000144e+00 (|T^5| = 2.16180684e+02) ==> Suspected discontinuity encountered at r=1.07000144e+00 (|T^5| = 1.79298076e+02) ==> Suspected discontinuity encountered at r=1.08000144e+00 (|T^5| = 1.48965160e+02) ==> Suspected discontinuity encountered at r=1.09000144e+00 (|T^5| = 1.23968965e+02) ==> Suspected discontinuity encountered at r=1.10000144e+00 (|T^5| = 1.03319483e+02) ==> Suspected discontinuity encountered at r=1.11000144e+00 (|T^5| = 8.63044219e+01) ==> Suspected discontinuity encountered at r=1.12000144e+00 (|T^5| = 7.21450700e+01) ==> Suspected discontinuity encountered at r=1.13000144e+00 (|T^5| = 6.04509359e+01) ==> Suspected discontinuity encountered at r=1.14000144e+00 (|T^5| = 5.07031523e+01) ==> Suspected discontinuity encountered at r=1.15000144e+00 (|T^5| = 4.26101053e+01) ==> Suspected discontinuity encountered at r=1.16000144e+00 (|T^5| = 3.58505286e+01) ==> Suspected discontinuity encountered at r=1.17000144e+00 (|T^5| = 3.02096623e+01) ==> Suspected discontinuity encountered at r=1.18000144e+00 (|T^5| = 2.55029343e+01) ==> Suspected discontinuity encountered at r=1.19000144e+00 (|T^5| = 2.15479660e+01) ==> Suspected discontinuity encountered at r=1.20000144e+00 (|T^5| = 1.82365951e+01) ==> Suspected discontinuity encountered at r=1.21000144e+00 (|T^5| = 1.54579023e+01) ==> Suspected discontinuity encountered at r=1.22000144e+00 (|T^5| = 1.31171416e+01) ==> Suspected discontinuity encountered at r=1.23000144e+00 (|T^5| = 1.11456932e+01) ==> Suspected discontinuity encountered at r=1.24000144e+00 (|T^5| = 9.48434329e+00) ==> Suspected discontinuity encountered at r=1.25000144e+00 (|T^5| = 8.08192113e+00) ==> Suspected discontinuity encountered at r=1.26000144e+00 (|T^5| = 6.89152670e+00) ==> Suspected discontinuity encountered at r=1.27000144e+00 (|T^5| = 5.88929484e+00) ==> Suspected discontinuity encountered at r=1.28000144e+00 (|T^5| = 5.03423171e+00) ==> Suspected discontinuity encountered at r=1.29000144e+00 (|T^5| = 4.30984473e+00) ==> Suspected discontinuity encountered at r=1.30000144e+00 (|T^5| = 3.69883753e+00) ==> Suspected discontinuity encountered at r=1.31000144e+00 (|T^5| = 3.16812230e+00) ==> Suspected discontinuity encountered at r=1.32000144e+00 (|T^5| = 2.72762166e+00) ==> Suspected discontinuity encountered at r=1.33000144e+00 (|T^5| = 2.34299010e+00) ==> Suspected discontinuity encountered at r=1.34000144e+00 (|T^5| = 2.02022831e+00) ==> Suspected discontinuity encountered at r=1.35000144e+00 (|T^5| = 1.73795093e+00) ==> Suspected discontinuity encountered at r=1.36000144e+00 (|T^5| = 1.50496080e+00) ==> Suspected discontinuity encountered at r=1.37000144e+00 (|T^5| = 1.29540808e+00) ==> Suspected discontinuity encountered at r=1.38000144e+00 (|T^5| = 1.12396652e+00) ----------------------------------------------------------------------------------------------------- DIMER C--No ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.52000026e+00 -8.63749612e-01 32 64 none Cutoff separation: 8.98028001e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 5.63839171e-04 ** NO ** 2nd-Deriv -4.39334069e-04 ** NO ** 3rd-Deriv 3.90808723e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.26000,8.98028] at 773 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CNo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CNo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CNo.dat") ==> Suspected discontinuity encountered at r=1.28000013e+00 (|T^5| = 1.29778512e+00) ==> Suspected discontinuity encountered at r=1.29000013e+00 (|T^5| = 1.11992646e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CNo.dat") ==> Suspected discontinuity encountered at r=1.28000013e+00 (|T^5| = 1.92005555e+01) ==> Suspected discontinuity encountered at r=1.29000013e+00 (|T^5| = 1.64497559e+01) ==> Suspected discontinuity encountered at r=1.30000013e+00 (|T^5| = 1.40991987e+01) ==> Suspected discontinuity encountered at r=1.31000013e+00 (|T^5| = 1.20922716e+01) ==> Suspected discontinuity encountered at r=1.32000013e+00 (|T^5| = 1.04087040e+01) ==> Suspected discontinuity encountered at r=1.33000013e+00 (|T^5| = 8.93755556e+00) ==> Suspected discontinuity encountered at r=1.34000013e+00 (|T^5| = 7.70792458e+00) ==> Suspected discontinuity encountered at r=1.35000013e+00 (|T^5| = 6.64547468e+00) ==> Suspected discontinuity encountered at r=1.36000013e+00 (|T^5| = 5.72604117e+00) ==> Suspected discontinuity encountered at r=1.37000013e+00 (|T^5| = 4.96133921e+00) ==> Suspected discontinuity encountered at r=1.38000013e+00 (|T^5| = 4.28455188e+00) ==> Suspected discontinuity encountered at r=1.39000013e+00 (|T^5| = 3.70654607e+00) ==> Suspected discontinuity encountered at r=1.40000013e+00 (|T^5| = 3.22093683e+00) ==> Suspected discontinuity encountered at r=1.41000013e+00 (|T^5| = 2.78867728e+00) ==> Suspected discontinuity encountered at r=1.42000013e+00 (|T^5| = 2.42416214e+00) ==> Suspected discontinuity encountered at r=1.43000013e+00 (|T^5| = 2.10831237e+00) ==> Suspected discontinuity encountered at r=1.44000013e+00 (|T^5| = 1.83243525e+00) ==> Suspected discontinuity encountered at r=1.45000013e+00 (|T^5| = 1.59809897e+00) ==> Suspected discontinuity encountered at r=1.46000013e+00 (|T^5| = 1.39283637e+00) ==> Suspected discontinuity encountered at r=1.47000013e+00 (|T^5| = 1.21466928e+00) ==> Suspected discontinuity encountered at r=1.48000013e+00 (|T^5| = 1.06305878e+00) ==> Suspected discontinuity encountered at r=8.95000013e+00 (|T^5| = 1.53951760e+00) ----------------------------------------------------------------------------------------------------- DIMER C--Np ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.66000495e+00 -4.30638668e+00 32 64 none Cutoff separation: 9.47917999e+00 -1.77200017e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.77200017e-11 yes 1st-Deriv 2.66321151e-03 ** NO ** 2nd-Deriv -1.96585299e-03 ** NO ** 3rd-Deriv 1.65796177e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.33000,9.47918] at 815 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CNp.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CNp.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CNp.dat") ==> Suspected discontinuity encountered at r=1.35000247e+00 (|T^5| = 4.51641608e+00) ==> Suspected discontinuity encountered at r=1.36000247e+00 (|T^5| = 3.92729514e+00) ==> Suspected discontinuity encountered at r=1.37000247e+00 (|T^5| = 3.41821882e+00) ==> Suspected discontinuity encountered at r=1.38000247e+00 (|T^5| = 2.97836353e+00) ==> Suspected discontinuity encountered at r=1.39000247e+00 (|T^5| = 2.59751111e+00) ==> Suspected discontinuity encountered at r=1.40000247e+00 (|T^5| = 2.26765557e+00) ==> Suspected discontinuity encountered at r=1.41000247e+00 (|T^5| = 1.98157219e+00) ==> Suspected discontinuity encountered at r=1.42000247e+00 (|T^5| = 1.73321647e+00) ==> Suspected discontinuity encountered at r=1.43000247e+00 (|T^5| = 1.51742279e+00) ==> Suspected discontinuity encountered at r=1.44000247e+00 (|T^5| = 1.32970248e+00) ==> Suspected discontinuity encountered at r=1.45000247e+00 (|T^5| = 1.16628235e+00) ==> Suspected discontinuity encountered at r=1.46000247e+00 (|T^5| = 1.02384820e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CNp.dat") ==> Suspected discontinuity encountered at r=1.35000247e+00 (|T^5| = 6.34333604e+01) ==> Suspected discontinuity encountered at r=1.36000247e+00 (|T^5| = 5.47081917e+01) ==> Suspected discontinuity encountered at r=1.37000247e+00 (|T^5| = 4.72323847e+01) ==> Suspected discontinuity encountered at r=1.38000247e+00 (|T^5| = 4.09257443e+01) ==> Suspected discontinuity encountered at r=1.39000247e+00 (|T^5| = 3.54013578e+01) ==> Suspected discontinuity encountered at r=1.40000247e+00 (|T^5| = 3.06695364e+01) ==> Suspected discontinuity encountered at r=1.41000247e+00 (|T^5| = 2.66503625e+01) ==> Suspected discontinuity encountered at r=1.42000247e+00 (|T^5| = 2.31154818e+01) ==> Suspected discontinuity encountered at r=1.43000247e+00 (|T^5| = 2.01050611e+01) ==> Suspected discontinuity encountered at r=1.44000247e+00 (|T^5| = 1.75217479e+01) ==> Suspected discontinuity encountered at r=1.45000247e+00 (|T^5| = 1.52088296e+01) ==> Suspected discontinuity encountered at r=1.46000247e+00 (|T^5| = 1.33143866e+01) ==> Suspected discontinuity encountered at r=1.47000247e+00 (|T^5| = 1.15856653e+01) ==> Suspected discontinuity encountered at r=1.48000247e+00 (|T^5| = 1.01447184e+01) ==> Suspected discontinuity encountered at r=1.49000247e+00 (|T^5| = 8.83701908e+00) ==> Suspected discontinuity encountered at r=1.50000247e+00 (|T^5| = 7.77288188e+00) ==> Suspected discontinuity encountered at r=1.51000247e+00 (|T^5| = 6.77270739e+00) ==> Suspected discontinuity encountered at r=1.52000247e+00 (|T^5| = 5.96314664e+00) ==> Suspected discontinuity encountered at r=1.53000247e+00 (|T^5| = 5.21723174e+00) ==> Suspected discontinuity encountered at r=1.54000247e+00 (|T^5| = 4.57841404e+00) ==> Suspected discontinuity encountered at r=1.55000247e+00 (|T^5| = 4.04582502e+00) ==> Suspected discontinuity encountered at r=1.56000247e+00 (|T^5| = 3.52604520e+00) ==> Suspected discontinuity encountered at r=1.57000247e+00 (|T^5| = 3.13568037e+00) ==> Suspected discontinuity encountered at r=1.58000247e+00 (|T^5| = 2.74013335e+00) ==> Suspected discontinuity encountered at r=1.59000247e+00 (|T^5| = 2.42816762e+00) ==> Suspected discontinuity encountered at r=1.60000247e+00 (|T^5| = 2.13522834e+00) ==> Suspected discontinuity encountered at r=1.61000247e+00 (|T^5| = 1.89143724e+00) ==> Suspected discontinuity encountered at r=1.62000247e+00 (|T^5| = 1.66927352e+00) ==> Suspected discontinuity encountered at r=1.63000247e+00 (|T^5| = 1.47437502e+00) ==> Suspected discontinuity encountered at r=1.64000247e+00 (|T^5| = 1.30919870e+00) ==> Suspected discontinuity encountered at r=1.65000247e+00 (|T^5| = 1.15438330e+00) ==> Suspected discontinuity encountered at r=1.66000247e+00 (|T^5| = 1.03027193e+00) ----------------------------------------------------------------------------------------------------- DIMER C--O ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.42000429e+00 -5.70871914e+00 28 56 none Cutoff separation: 5.06030499e+00 -4.17374616e-11 26 28 none C u t o f f S m o o t h n e s s value continuous Energy -4.17374616e-11 yes 1st-Deriv 6.61352681e-03 ** NO ** 2nd-Deriv -9.14476544e-03 ** NO ** 3rd-Deriv 1.44474143e-02 ** NO ** C o n t i n u i t y Checking continuity for r = [0.71000,5.06030] at 436 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CO.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CO.dat") ==> Suspected discontinuity encountered at r=7.30002145e-01 (|T^5| = 1.47287073e+01) ==> Suspected discontinuity encountered at r=7.40002145e-01 (|T^5| = 1.15429660e+01) ==> Suspected discontinuity encountered at r=7.50002145e-01 (|T^5| = 9.07572265e+00) ==> Suspected discontinuity encountered at r=7.60002145e-01 (|T^5| = 7.15844083e+00) ==> Suspected discontinuity encountered at r=7.70002145e-01 (|T^5| = 5.66360506e+00) ==> Suspected discontinuity encountered at r=7.80002145e-01 (|T^5| = 4.49438241e+00) ==> Suspected discontinuity encountered at r=7.90002145e-01 (|T^5| = 3.57697733e+00) ==> Suspected discontinuity encountered at r=8.00002145e-01 (|T^5| = 2.85495490e+00) ==> Suspected discontinuity encountered at r=8.10002145e-01 (|T^5| = 2.28501052e+00) ==> Suspected discontinuity encountered at r=8.20002145e-01 (|T^5| = 1.83380495e+00) ==> Suspected discontinuity encountered at r=8.30002145e-01 (|T^5| = 1.47558841e+00) ==> Suspected discontinuity encountered at r=8.40002145e-01 (|T^5| = 1.19041028e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CO.dat") ==> Suspected discontinuity encountered at r=7.30002145e-01 (|T^5| = 3.61386520e+02) ==> Suspected discontinuity encountered at r=7.40002145e-01 (|T^5| = 2.79419601e+02) ==> Suspected discontinuity encountered at r=7.50002145e-01 (|T^5| = 2.16786855e+02) ==> Suspected discontinuity encountered at r=7.60002145e-01 (|T^5| = 1.68756514e+02) ==> Suspected discontinuity encountered at r=7.70002145e-01 (|T^5| = 1.31795839e+02) ==> Suspected discontinuity encountered at r=7.80002145e-01 (|T^5| = 1.03256958e+02) ==> Suspected discontinuity encountered at r=7.90002145e-01 (|T^5| = 8.11482651e+01) ==> Suspected discontinuity encountered at r=8.00002145e-01 (|T^5| = 6.39655633e+01) ==> Suspected discontinuity encountered at r=8.10002145e-01 (|T^5| = 5.05694781e+01) ==> Suspected discontinuity encountered at r=8.20002145e-01 (|T^5| = 4.00935640e+01) ==> Suspected discontinuity encountered at r=8.30002145e-01 (|T^5| = 3.18767055e+01) ==> Suspected discontinuity encountered at r=8.40002145e-01 (|T^5| = 2.54130511e+01) ==> Suspected discontinuity encountered at r=8.50002145e-01 (|T^5| = 2.03140053e+01) ==> Suspected discontinuity encountered at r=8.60002145e-01 (|T^5| = 1.62803216e+01) ==> Suspected discontinuity encountered at r=8.70002145e-01 (|T^5| = 1.30807417e+01) ==> Suspected discontinuity encountered at r=8.80002145e-01 (|T^5| = 1.05360738e+01) ==> Suspected discontinuity encountered at r=8.90002145e-01 (|T^5| = 8.50701027e+00) ==> Suspected discontinuity encountered at r=9.00002145e-01 (|T^5| = 6.88499544e+00) ==> Suspected discontinuity encountered at r=9.10002145e-01 (|T^5| = 5.58516020e+00) ==> Suspected discontinuity encountered at r=9.20002145e-01 (|T^5| = 4.54099234e+00) ==> Suspected discontinuity encountered at r=9.30002145e-01 (|T^5| = 3.70021435e+00) ==> Suspected discontinuity encountered at r=9.40002145e-01 (|T^5| = 3.02164972e+00) ==> Suspected discontinuity encountered at r=9.50002145e-01 (|T^5| = 2.47275763e+00) ==> Suspected discontinuity encountered at r=9.60002145e-01 (|T^5| = 2.02777179e+00) ==> Suspected discontinuity encountered at r=9.70002145e-01 (|T^5| = 1.66624596e+00) ==> Suspected discontinuity encountered at r=9.80002145e-01 (|T^5| = 1.37189646e+00) ==> Suspected discontinuity encountered at r=9.90002145e-01 (|T^5| = 1.13174799e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CO.dat") ==> Suspected discontinuity encountered at r=7.30002145e-01 (|T^5| = 9.35984904e+03) ==> Suspected discontinuity encountered at r=7.40002145e-01 (|T^5| = 7.13977346e+03) ==> Suspected discontinuity encountered at r=7.50002145e-01 (|T^5| = 5.46583063e+03) ==> Suspected discontinuity encountered at r=7.60002145e-01 (|T^5| = 4.19927903e+03) ==> Suspected discontinuity encountered at r=7.70002145e-01 (|T^5| = 3.23711456e+03) ==> Suspected discontinuity encountered at r=7.80002145e-01 (|T^5| = 2.50393558e+03) ==> Suspected discontinuity encountered at r=7.90002145e-01 (|T^5| = 1.94298497e+03) ==> Suspected discontinuity encountered at r=8.00002145e-01 (|T^5| = 1.51259026e+03) ==> Suspected discontinuity encountered at r=8.10002145e-01 (|T^5| = 1.18112230e+03) ==> Suspected discontinuity encountered at r=8.20002145e-01 (|T^5| = 9.25124953e+02) ==> Suspected discontinuity encountered at r=8.30002145e-01 (|T^5| = 7.26710733e+02) ==> Suspected discontinuity encountered at r=8.40002145e-01 (|T^5| = 5.72524118e+02) ==> Suspected discontinuity encountered at r=8.50002145e-01 (|T^5| = 4.52294299e+02) ==> Suspected discontinuity encountered at r=8.60002145e-01 (|T^5| = 3.58314385e+02) ==> Suspected discontinuity encountered at r=8.70002145e-01 (|T^5| = 2.84600716e+02) ==> Suspected discontinuity encountered at r=8.80002145e-01 (|T^5| = 2.26663992e+02) ==> Suspected discontinuity encountered at r=8.90002145e-01 (|T^5| = 1.80972450e+02) ==> Suspected discontinuity encountered at r=9.00002145e-01 (|T^5| = 1.44849581e+02) ==> Suspected discontinuity encountered at r=9.10002145e-01 (|T^5| = 1.16229784e+02) ==> Suspected discontinuity encountered at r=9.20002145e-01 (|T^5| = 9.34824729e+01) ==> Suspected discontinuity encountered at r=9.30002145e-01 (|T^5| = 7.53618499e+01) ==> Suspected discontinuity encountered at r=9.40002145e-01 (|T^5| = 6.08970085e+01) ==> Suspected discontinuity encountered at r=9.50002145e-01 (|T^5| = 4.93139730e+01) ==> Suspected discontinuity encountered at r=9.60002145e-01 (|T^5| = 4.00240980e+01) ==> Suspected discontinuity encountered at r=9.70002145e-01 (|T^5| = 3.25555772e+01) ==> Suspected discontinuity encountered at r=9.80002145e-01 (|T^5| = 2.65315365e+01) ==> Suspected discontinuity encountered at r=9.90002145e-01 (|T^5| = 2.16722511e+01) ==> Suspected discontinuity encountered at r=1.00000215e+00 (|T^5| = 1.77337051e+01) ==> Suspected discontinuity encountered at r=1.01000215e+00 (|T^5| = 1.45428672e+01) ==> Suspected discontinuity encountered at r=1.02000215e+00 (|T^5| = 1.19483555e+01) ==> Suspected discontinuity encountered at r=1.03000215e+00 (|T^5| = 9.83418642e+00) ==> Suspected discontinuity encountered at r=1.04000215e+00 (|T^5| = 8.11117811e+00) ==> Suspected discontinuity encountered at r=1.05000215e+00 (|T^5| = 6.69997029e+00) ==> Suspected discontinuity encountered at r=1.06000215e+00 (|T^5| = 5.54645609e+00) ==> Suspected discontinuity encountered at r=1.07000215e+00 (|T^5| = 4.59775317e+00) ==> Suspected discontinuity encountered at r=1.08000215e+00 (|T^5| = 3.81875608e+00) ==> Suspected discontinuity encountered at r=1.09000215e+00 (|T^5| = 3.17717474e+00) ==> Suspected discontinuity encountered at r=1.10000215e+00 (|T^5| = 2.64739265e+00) ==> Suspected discontinuity encountered at r=1.11000215e+00 (|T^5| = 2.20953681e+00) ==> Suspected discontinuity encountered at r=1.12000215e+00 (|T^5| = 1.84735192e+00) ==> Suspected discontinuity encountered at r=1.13000215e+00 (|T^5| = 1.54675263e+00) ==> Suspected discontinuity encountered at r=1.14000215e+00 (|T^5| = 1.29686091e+00) ==> Suspected discontinuity encountered at r=1.15000215e+00 (|T^5| = 1.08958101e+00) ==> Suspected discontinuity encountered at r=5.03000215e+00 (|T^5| = 4.06828910e+01) ----------------------------------------------------------------------------------------------------- DIMER C--Og ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.33000110e+00 -3.50721269e-01 32 64 none Cutoff separation: 8.30318001e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.47617185e-04 ** NO ** 2nd-Deriv -2.08671396e-04 ** NO ** 3rd-Deriv 2.00786794e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.16500,8.30318] at 714 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-COg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-COg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-COg.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-COg.dat") ==> Suspected discontinuity encountered at r=1.18500055e+00 (|T^5| = 1.41600562e+01) ==> Suspected discontinuity encountered at r=1.19500055e+00 (|T^5| = 1.19718350e+01) ==> Suspected discontinuity encountered at r=1.20500055e+00 (|T^5| = 1.01409500e+01) ==> Suspected discontinuity encountered at r=1.21500055e+00 (|T^5| = 8.60036521e+00) ==> Suspected discontinuity encountered at r=1.22500055e+00 (|T^5| = 7.30405493e+00) ==> Suspected discontinuity encountered at r=1.23500055e+00 (|T^5| = 6.20962252e+00) ==> Suspected discontinuity encountered at r=1.24500055e+00 (|T^5| = 5.29208679e+00) ==> Suspected discontinuity encountered at r=1.25500055e+00 (|T^5| = 4.50514741e+00) ==> Suspected discontinuity encountered at r=1.26500055e+00 (|T^5| = 3.85130903e+00) ==> Suspected discontinuity encountered at r=1.27500055e+00 (|T^5| = 3.28962494e+00) ==> Suspected discontinuity encountered at r=1.28500055e+00 (|T^5| = 2.81424190e+00) ==> Suspected discontinuity encountered at r=1.29500055e+00 (|T^5| = 2.41393132e+00) ==> Suspected discontinuity encountered at r=1.30500055e+00 (|T^5| = 2.06714738e+00) ==> Suspected discontinuity encountered at r=1.31500055e+00 (|T^5| = 1.77876868e+00) ==> Suspected discontinuity encountered at r=1.32500055e+00 (|T^5| = 1.52646400e+00) ==> Suspected discontinuity encountered at r=1.33500055e+00 (|T^5| = 1.31559853e+00) ==> Suspected discontinuity encountered at r=1.34500055e+00 (|T^5| = 1.13332940e+00) ----------------------------------------------------------------------------------------------------- DIMER C--Os ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.20000317e+00 -5.20550900e+00 31 62 none Cutoff separation: 7.83993000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.89234062e-03 ** NO ** 2nd-Deriv -3.47396218e-03 ** NO ** 3rd-Deriv 3.54028740e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.10000,7.83993] at 674 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-COs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-COs.dat") ==> Suspected discontinuity encountered at r=1.12000158e+00 (|T^5| = 1.19911062e+00) ==> Suspected discontinuity encountered at r=1.13000158e+00 (|T^5| = 1.02236126e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-COs.dat") ==> Suspected discontinuity encountered at r=1.12000158e+00 (|T^5| = 1.92059785e+01) ==> Suspected discontinuity encountered at r=1.13000158e+00 (|T^5| = 1.62308237e+01) ==> Suspected discontinuity encountered at r=1.14000158e+00 (|T^5| = 1.37370080e+01) ==> Suspected discontinuity encountered at r=1.15000158e+00 (|T^5| = 1.16431032e+01) ==> Suspected discontinuity encountered at r=1.16000158e+00 (|T^5| = 9.88247363e+00) ==> Suspected discontinuity encountered at r=1.17000158e+00 (|T^5| = 8.39986842e+00) ==> Suspected discontinuity encountered at r=1.18000158e+00 (|T^5| = 7.14944630e+00) ==> Suspected discontinuity encountered at r=1.19000158e+00 (|T^5| = 6.09346868e+00) ==> Suspected discontinuity encountered at r=1.20000158e+00 (|T^5| = 5.20035519e+00) ==> Suspected discontinuity encountered at r=1.21000158e+00 (|T^5| = 4.44392208e+00) ==> Suspected discontinuity encountered at r=1.22000158e+00 (|T^5| = 3.80245668e+00) ==> Suspected discontinuity encountered at r=1.23000158e+00 (|T^5| = 3.25766784e+00) ==> Suspected discontinuity encountered at r=1.24000158e+00 (|T^5| = 2.79441929e+00) ==> Suspected discontinuity encountered at r=1.25000158e+00 (|T^5| = 2.39998417e+00) ==> Suspected discontinuity encountered at r=1.26000158e+00 (|T^5| = 2.06371715e+00) ==> Suspected discontinuity encountered at r=1.27000158e+00 (|T^5| = 1.77665394e+00) ==> Suspected discontinuity encountered at r=1.28000158e+00 (|T^5| = 1.53131259e+00) ==> Suspected discontinuity encountered at r=1.29000158e+00 (|T^5| = 1.32138560e+00) ==> Suspected discontinuity encountered at r=1.30000158e+00 (|T^5| = 1.14150187e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-COs.dat") ==> Suspected discontinuity encountered at r=1.12000158e+00 (|T^5| = 3.24730076e+02) ==> Suspected discontinuity encountered at r=1.13000158e+00 (|T^5| = 2.71994251e+02) ==> Suspected discontinuity encountered at r=1.14000158e+00 (|T^5| = 2.28131495e+02) ==> Suspected discontinuity encountered at r=1.15000158e+00 (|T^5| = 1.91743501e+02) ==> Suspected discontinuity encountered at r=1.16000158e+00 (|T^5| = 1.61328719e+02) ==> Suspected discontinuity encountered at r=1.17000158e+00 (|T^5| = 1.35975971e+02) ==> Suspected discontinuity encountered at r=1.18000158e+00 (|T^5| = 1.14705319e+02) ==> Suspected discontinuity encountered at r=1.19000158e+00 (|T^5| = 9.70404868e+01) ==> Suspected discontinuity encountered at r=1.20000158e+00 (|T^5| = 8.20345967e+01) ==> Suspected discontinuity encountered at r=1.21000158e+00 (|T^5| = 6.96024581e+01) ==> Suspected discontinuity encountered at r=1.22000158e+00 (|T^5| = 5.89944343e+01) ==> Suspected discontinuity encountered at r=1.23000158e+00 (|T^5| = 5.02155724e+01) ==> Suspected discontinuity encountered at r=1.24000158e+00 (|T^5| = 4.26716718e+01) ==> Suspected discontinuity encountered at r=1.25000158e+00 (|T^5| = 3.63707351e+01) ==> Suspected discontinuity encountered at r=1.26000158e+00 (|T^5| = 3.10357827e+01) ==> Suspected discontinuity encountered at r=1.27000158e+00 (|T^5| = 2.65122554e+01) ==> Suspected discontinuity encountered at r=1.28000158e+00 (|T^5| = 2.26575726e+01) ==> Suspected discontinuity encountered at r=1.29000158e+00 (|T^5| = 1.94134662e+01) ==> Suspected discontinuity encountered at r=1.30000158e+00 (|T^5| = 1.66447458e+01) ==> Suspected discontinuity encountered at r=1.31000158e+00 (|T^5| = 1.42736702e+01) ==> Suspected discontinuity encountered at r=1.32000158e+00 (|T^5| = 1.22759939e+01) ==> Suspected discontinuity encountered at r=1.33000158e+00 (|T^5| = 1.05560456e+01) ==> Suspected discontinuity encountered at r=1.34000158e+00 (|T^5| = 9.09284800e+00) ==> Suspected discontinuity encountered at r=1.35000158e+00 (|T^5| = 7.83584077e+00) ==> Suspected discontinuity encountered at r=1.36000158e+00 (|T^5| = 6.76818324e+00) ==> Suspected discontinuity encountered at r=1.37000158e+00 (|T^5| = 5.84534967e+00) ==> Suspected discontinuity encountered at r=1.38000158e+00 (|T^5| = 5.05361725e+00) ==> Suspected discontinuity encountered at r=1.39000158e+00 (|T^5| = 4.38179065e+00) ==> Suspected discontinuity encountered at r=1.40000158e+00 (|T^5| = 3.79307118e+00) ==> Suspected discontinuity encountered at r=1.41000158e+00 (|T^5| = 3.29006787e+00) ==> Suspected discontinuity encountered at r=1.42000158e+00 (|T^5| = 2.86276905e+00) ==> Suspected discontinuity encountered at r=1.43000158e+00 (|T^5| = 2.48291029e+00) ==> Suspected discontinuity encountered at r=1.44000158e+00 (|T^5| = 2.16438788e+00) ==> Suspected discontinuity encountered at r=1.45000158e+00 (|T^5| = 1.88269192e+00) ==> Suspected discontinuity encountered at r=1.46000158e+00 (|T^5| = 1.64339491e+00) ==> Suspected discontinuity encountered at r=1.47000158e+00 (|T^5| = 1.43334736e+00) ==> Suspected discontinuity encountered at r=1.48000158e+00 (|T^5| = 1.25126356e+00) ==> Suspected discontinuity encountered at r=1.49000158e+00 (|T^5| = 1.09441304e+00) ----------------------------------------------------------------------------------------------------- DIMER C--P ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.83000039e+00 -5.65503177e+00 30 60 none Cutoff separation: 6.52137499e+00 -2.78757798e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -2.78757798e-11 yes 1st-Deriv 5.08348188e-03 ** NO ** 2nd-Deriv -5.45429036e-03 ** NO ** 3rd-Deriv 6.68641491e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [0.91500,6.52137] at 561 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CP.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CP.dat") ==> Suspected discontinuity encountered at r=9.35000194e-01 (|T^5| = 3.63639077e+00) ==> Suspected discontinuity encountered at r=9.45000194e-01 (|T^5| = 3.00492784e+00) ==> Suspected discontinuity encountered at r=9.55000194e-01 (|T^5| = 2.48807786e+00) ==> Suspected discontinuity encountered at r=9.65000194e-01 (|T^5| = 2.06415436e+00) ==> Suspected discontinuity encountered at r=9.75000194e-01 (|T^5| = 1.71573839e+00) ==> Suspected discontinuity encountered at r=9.85000194e-01 (|T^5| = 1.42880713e+00) ==> Suspected discontinuity encountered at r=9.95000194e-01 (|T^5| = 1.19204666e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CP.dat") ==> Suspected discontinuity encountered at r=9.35000194e-01 (|T^5| = 6.97252932e+01) ==> Suspected discontinuity encountered at r=9.45000194e-01 (|T^5| = 5.70115032e+01) ==> Suspected discontinuity encountered at r=9.55000194e-01 (|T^5| = 4.67144740e+01) ==> Suspected discontinuity encountered at r=9.65000194e-01 (|T^5| = 3.83562086e+01) ==> Suspected discontinuity encountered at r=9.75000194e-01 (|T^5| = 3.15572009e+01) ==> Suspected discontinuity encountered at r=9.85000194e-01 (|T^5| = 2.60148508e+01) ==> Suspected discontinuity encountered at r=9.95000194e-01 (|T^5| = 2.14874866e+01) ==> Suspected discontinuity encountered at r=1.00500019e+00 (|T^5| = 1.77818274e+01) ==> Suspected discontinuity encountered at r=1.01500019e+00 (|T^5| = 1.47426681e+01) ==> Suspected discontinuity encountered at r=1.02500019e+00 (|T^5| = 1.22452864e+01) ==> Suspected discontinuity encountered at r=1.03500019e+00 (|T^5| = 1.01891733e+01) ==> Suspected discontinuity encountered at r=1.04500019e+00 (|T^5| = 8.49322699e+00) ==> Suspected discontinuity encountered at r=1.05500019e+00 (|T^5| = 7.09176265e+00) ==> Suspected discontinuity encountered at r=1.06500019e+00 (|T^5| = 5.93155695e+00) ==> Suspected discontinuity encountered at r=1.07500019e+00 (|T^5| = 4.96940023e+00) ==> Suspected discontinuity encountered at r=1.08500019e+00 (|T^5| = 4.17010521e+00) ==> Suspected discontinuity encountered at r=1.09500019e+00 (|T^5| = 3.50494497e+00) ==> Suspected discontinuity encountered at r=1.10500019e+00 (|T^5| = 2.95051488e+00) ==> Suspected discontinuity encountered at r=1.11500019e+00 (|T^5| = 2.48761360e+00) ==> Suspected discontinuity encountered at r=1.12500019e+00 (|T^5| = 2.10050780e+00) ==> Suspected discontinuity encountered at r=1.13500019e+00 (|T^5| = 1.77627173e+00) ==> Suspected discontinuity encountered at r=1.14500019e+00 (|T^5| = 1.50428374e+00) ==> Suspected discontinuity encountered at r=1.15500019e+00 (|T^5| = 1.27576046e+00) ==> Suspected discontinuity encountered at r=1.16500019e+00 (|T^5| = 1.08348926e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CP.dat") ==> Suspected discontinuity encountered at r=9.35000194e-01 (|T^5| = 1.41108253e+03) ==> Suspected discontinuity encountered at r=9.45000194e-01 (|T^5| = 1.14169513e+03) ==> Suspected discontinuity encountered at r=9.55000194e-01 (|T^5| = 9.25750883e+02) ==> Suspected discontinuity encountered at r=9.65000194e-01 (|T^5| = 7.52257923e+02) ==> Suspected discontinuity encountered at r=9.75000194e-01 (|T^5| = 6.12611480e+02) ==> Suspected discontinuity encountered at r=9.85000194e-01 (|T^5| = 4.99935426e+02) ==> Suspected discontinuity encountered at r=9.95000194e-01 (|T^5| = 4.08758897e+02) ==> Suspected discontinuity encountered at r=1.00500019e+00 (|T^5| = 3.34978263e+02) ==> Suspected discontinuity encountered at r=1.01500019e+00 (|T^5| = 2.74950928e+02) ==> Suspected discontinuity encountered at r=1.02500019e+00 (|T^5| = 2.26211189e+02) ==> Suspected discontinuity encountered at r=1.03500019e+00 (|T^5| = 1.86365650e+02) ==> Suspected discontinuity encountered at r=1.04500019e+00 (|T^5| = 1.53927399e+02) ==> Suspected discontinuity encountered at r=1.05500019e+00 (|T^5| = 1.27270342e+02) ==> Suspected discontinuity encountered at r=1.06500019e+00 (|T^5| = 1.05480261e+02) ==> Suspected discontinuity encountered at r=1.07500019e+00 (|T^5| = 8.75491022e+01) ==> Suspected discontinuity encountered at r=1.08500019e+00 (|T^5| = 7.27919785e+01) ==> Suspected discontinuity encountered at r=1.09500019e+00 (|T^5| = 6.06310095e+01) ==> Suspected discontinuity encountered at r=1.10500019e+00 (|T^5| = 5.05784512e+01) ==> Suspected discontinuity encountered at r=1.11500019e+00 (|T^5| = 4.22675841e+01) ==> Suspected discontinuity encountered at r=1.12500019e+00 (|T^5| = 3.53669455e+01) ==> Suspected discontinuity encountered at r=1.13500019e+00 (|T^5| = 2.96610155e+01) ==> Suspected discontinuity encountered at r=1.14500019e+00 (|T^5| = 2.48842197e+01) ==> Suspected discontinuity encountered at r=1.15500019e+00 (|T^5| = 2.09399627e+01) ==> Suspected discontinuity encountered at r=1.16500019e+00 (|T^5| = 1.76174006e+01) ==> Suspected discontinuity encountered at r=1.17500019e+00 (|T^5| = 1.48695581e+01) ==> Suspected discontinuity encountered at r=1.18500019e+00 (|T^5| = 1.25468542e+01) ==> Suspected discontinuity encountered at r=1.19500019e+00 (|T^5| = 1.06189334e+01) ==> Suspected discontinuity encountered at r=1.20500019e+00 (|T^5| = 8.98909361e+00) ==> Suspected discontinuity encountered at r=1.21500019e+00 (|T^5| = 7.61943980e+00) ==> Suspected discontinuity encountered at r=1.22500019e+00 (|T^5| = 6.47848904e+00) ==> Suspected discontinuity encountered at r=1.23500019e+00 (|T^5| = 5.50021631e+00) ==> Suspected discontinuity encountered at r=1.24500019e+00 (|T^5| = 4.68930045e+00) ==> Suspected discontinuity encountered at r=1.25500019e+00 (|T^5| = 3.99154899e+00) ==> Suspected discontinuity encountered at r=1.26500019e+00 (|T^5| = 3.41252374e+00) ==> Suspected discontinuity encountered at r=1.27500019e+00 (|T^5| = 2.91208059e+00) ==> Suspected discontinuity encountered at r=1.28500019e+00 (|T^5| = 2.49343023e+00) ==> Suspected discontinuity encountered at r=1.29500019e+00 (|T^5| = 2.13677022e+00) ==> Suspected discontinuity encountered at r=1.30500019e+00 (|T^5| = 1.83058776e+00) ==> Suspected discontinuity encountered at r=1.31500019e+00 (|T^5| = 1.57350175e+00) ==> Suspected discontinuity encountered at r=1.32500019e+00 (|T^5| = 1.35239534e+00) ==> Suspected discontinuity encountered at r=1.33500019e+00 (|T^5| = 1.16278818e+00) ==> Suspected discontinuity encountered at r=1.34500019e+00 (|T^5| = 1.00341653e+00) ----------------------------------------------------------------------------------------------------- DIMER C--Pa ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.75999948e+00 -2.72666755e+00 32 64 none Cutoff separation: 9.83552999e+00 -1.41163361e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.41163361e-11 yes 1st-Deriv 1.62515646e-03 ** NO ** 2nd-Deriv -1.15614834e-03 ** NO ** 3rd-Deriv 9.39745021e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.38000,9.83553] at 846 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CPa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CPa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CPa.dat") ==> Suspected discontinuity encountered at r=1.39999974e+00 (|T^5| = 2.23625678e+00) ==> Suspected discontinuity encountered at r=1.40999974e+00 (|T^5| = 1.95417003e+00) ==> Suspected discontinuity encountered at r=1.41999974e+00 (|T^5| = 1.70925887e+00) ==> Suspected discontinuity encountered at r=1.42999974e+00 (|T^5| = 1.49645014e+00) ==> Suspected discontinuity encountered at r=1.43999974e+00 (|T^5| = 1.31136191e+00) ==> Suspected discontinuity encountered at r=1.44999974e+00 (|T^5| = 1.15019399e+00) ==> Suspected discontinuity encountered at r=1.45999974e+00 (|T^5| = 1.00973890e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CPa.dat") ==> Suspected discontinuity encountered at r=1.39999974e+00 (|T^5| = 3.02825311e+01) ==> Suspected discontinuity encountered at r=1.40999974e+00 (|T^5| = 2.62503907e+01) ==> Suspected discontinuity encountered at r=1.41999974e+00 (|T^5| = 2.27904825e+01) ==> Suspected discontinuity encountered at r=1.42999974e+00 (|T^5| = 1.98572871e+01) ==> Suspected discontinuity encountered at r=1.43999974e+00 (|T^5| = 1.72347553e+01) ==> Suspected discontinuity encountered at r=1.44999974e+00 (|T^5| = 1.50369670e+01) ==> Suspected discontinuity encountered at r=1.45999974e+00 (|T^5| = 1.31151432e+01) ==> Suspected discontinuity encountered at r=1.46999974e+00 (|T^5| = 1.14156971e+01) ==> Suspected discontinuity encountered at r=1.47999974e+00 (|T^5| = 1.00103005e+01) ==> Suspected discontinuity encountered at r=1.48999974e+00 (|T^5| = 8.73082856e+00) ==> Suspected discontinuity encountered at r=1.49999974e+00 (|T^5| = 7.63539463e+00) ==> Suspected discontinuity encountered at r=1.50999974e+00 (|T^5| = 6.70660287e+00) ==> Suspected discontinuity encountered at r=1.51999974e+00 (|T^5| = 5.86672840e+00) ==> Suspected discontinuity encountered at r=1.52999974e+00 (|T^5| = 5.13870659e+00) ==> Suspected discontinuity encountered at r=1.53999974e+00 (|T^5| = 4.54055543e+00) ==> Suspected discontinuity encountered at r=1.54999974e+00 (|T^5| = 3.95666139e+00) ==> Suspected discontinuity encountered at r=1.55999974e+00 (|T^5| = 3.50758080e+00) ==> Suspected discontinuity encountered at r=1.56999974e+00 (|T^5| = 3.07083063e+00) ==> Suspected discontinuity encountered at r=1.57999974e+00 (|T^5| = 2.71785835e+00) ==> Suspected discontinuity encountered at r=1.58999974e+00 (|T^5| = 2.38138560e+00) ==> Suspected discontinuity encountered at r=1.59999974e+00 (|T^5| = 2.11711088e+00) ==> Suspected discontinuity encountered at r=1.60999974e+00 (|T^5| = 1.85945009e+00) ==> Suspected discontinuity encountered at r=1.61999974e+00 (|T^5| = 1.64725525e+00) ==> Suspected discontinuity encountered at r=1.62999974e+00 (|T^5| = 1.45710064e+00) ==> Suspected discontinuity encountered at r=1.63999974e+00 (|T^5| = 1.28519533e+00) ==> Suspected discontinuity encountered at r=1.64999974e+00 (|T^5| = 1.14401544e+00) ==> Suspected discontinuity encountered at r=1.65999974e+00 (|T^5| = 1.01501909e+00) ----------------------------------------------------------------------------------------------------- DIMER C--Pb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.21999983e+00 -2.33680796e+00 31 62 none Cutoff separation: 7.91118000e+00 -6.30922484e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -6.30922484e-12 yes 1st-Deriv 1.73159037e-03 ** NO ** 2nd-Deriv -1.53151073e-03 ** NO ** 3rd-Deriv 1.54765099e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.11000,7.91118] at 681 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CPb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CPb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CPb.dat") ==> Suspected discontinuity encountered at r=1.12999991e+00 (|T^5| = 8.12250770e+00) ==> Suspected discontinuity encountered at r=1.13999991e+00 (|T^5| = 6.87451363e+00) ==> Suspected discontinuity encountered at r=1.14999991e+00 (|T^5| = 5.82667902e+00) ==> Suspected discontinuity encountered at r=1.15999991e+00 (|T^5| = 4.94557601e+00) ==> Suspected discontinuity encountered at r=1.16999991e+00 (|T^5| = 4.20365041e+00) ==> Suspected discontinuity encountered at r=1.17999991e+00 (|T^5| = 3.57788743e+00) ==> Suspected discontinuity encountered at r=1.18999991e+00 (|T^5| = 3.04945994e+00) ==> Suspected discontinuity encountered at r=1.19999991e+00 (|T^5| = 2.60248089e+00) ==> Suspected discontinuity encountered at r=1.20999991e+00 (|T^5| = 2.22396769e+00) ==> Suspected discontinuity encountered at r=1.21999991e+00 (|T^5| = 1.90293016e+00) ==> Suspected discontinuity encountered at r=1.22999991e+00 (|T^5| = 1.63031306e+00) ==> Suspected discontinuity encountered at r=1.23999991e+00 (|T^5| = 1.39847172e+00) ==> Suspected discontinuity encountered at r=1.24999991e+00 (|T^5| = 1.20109121e+00) ==> Suspected discontinuity encountered at r=1.25999991e+00 (|T^5| = 1.03279846e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CPb.dat") ==> Suspected discontinuity encountered at r=1.12999991e+00 (|T^5| = 1.36074272e+02) ==> Suspected discontinuity encountered at r=1.13999991e+00 (|T^5| = 1.14203906e+02) ==> Suspected discontinuity encountered at r=1.14999991e+00 (|T^5| = 9.59388726e+01) ==> Suspected discontinuity encountered at r=1.15999991e+00 (|T^5| = 8.07242051e+01) ==> Suspected discontinuity encountered at r=1.16999991e+00 (|T^5| = 6.80595395e+01) ==> Suspected discontinuity encountered at r=1.17999991e+00 (|T^5| = 5.74098963e+01) ==> Suspected discontinuity encountered at r=1.18999991e+00 (|T^5| = 4.85366562e+01) ==> Suspected discontinuity encountered at r=1.19999991e+00 (|T^5| = 4.10831415e+01) ==> Suspected discontinuity encountered at r=1.20999991e+00 (|T^5| = 3.48022305e+01) ==> Suspected discontinuity encountered at r=1.21999991e+00 (|T^5| = 2.95518841e+01) ==> Suspected discontinuity encountered at r=1.22999991e+00 (|T^5| = 2.51064493e+01) ==> Suspected discontinuity encountered at r=1.23999991e+00 (|T^5| = 2.13653077e+01) ==> Suspected discontinuity encountered at r=1.24999991e+00 (|T^5| = 1.82028362e+01) ==> Suspected discontinuity encountered at r=1.25999991e+00 (|T^5| = 1.55290144e+01) ==> Suspected discontinuity encountered at r=1.26999991e+00 (|T^5| = 1.32649239e+01) ==> Suspected discontinuity encountered at r=1.27999991e+00 (|T^5| = 1.13433279e+01) ==> Suspected discontinuity encountered at r=1.28999991e+00 (|T^5| = 9.71584965e+00) ==> Suspected discontinuity encountered at r=1.29999991e+00 (|T^5| = 8.32431346e+00) ==> Suspected discontinuity encountered at r=1.30999991e+00 (|T^5| = 7.14977383e+00) ==> Suspected discontinuity encountered at r=1.31999991e+00 (|T^5| = 6.13935291e+00) ==> Suspected discontinuity encountered at r=1.32999991e+00 (|T^5| = 5.28495939e+00) ==> Suspected discontinuity encountered at r=1.33999991e+00 (|T^5| = 4.54849815e+00) ==> Suspected discontinuity encountered at r=1.34999991e+00 (|T^5| = 3.92459155e+00) ==> Suspected discontinuity encountered at r=1.35999991e+00 (|T^5| = 3.38410781e+00) ==> Suspected discontinuity encountered at r=1.36999991e+00 (|T^5| = 2.92748580e+00) ==> Suspected discontinuity encountered at r=1.37999991e+00 (|T^5| = 2.52799344e+00) ==> Suspected discontinuity encountered at r=1.38999991e+00 (|T^5| = 2.19379029e+00) ==> Suspected discontinuity encountered at r=1.39999991e+00 (|T^5| = 1.89717194e+00) ==> Suspected discontinuity encountered at r=1.40999991e+00 (|T^5| = 1.64816714e+00) ==> Suspected discontinuity encountered at r=1.41999991e+00 (|T^5| = 1.43138886e+00) ==> Suspected discontinuity encountered at r=1.42999991e+00 (|T^5| = 1.24311007e+00) ==> Suspected discontinuity encountered at r=1.43999991e+00 (|T^5| = 1.08352043e+00) ==> Suspected discontinuity encountered at r=7.87999991e+00 (|T^5| = 2.34189003e+01) ----------------------------------------------------------------------------------------------------- DIMER C--Pd ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.15000309e+00 -2.95218416e+00 31 62 none Cutoff separation: 7.66172500e+00 -1.34024736e-14 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.34024736e-14 yes 1st-Deriv 2.25883960e-03 ** NO ** 2nd-Deriv -2.06288482e-03 ** NO ** 3rd-Deriv 2.15249753e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.07500,7.66172] at 659 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CPd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CPd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CPd.dat") ==> Suspected discontinuity encountered at r=1.09500155e+00 (|T^5| = 1.26725642e+01) ==> Suspected discontinuity encountered at r=1.10500155e+00 (|T^5| = 1.06688937e+01) ==> Suspected discontinuity encountered at r=1.11500155e+00 (|T^5| = 8.99573752e+00) ==> Suspected discontinuity encountered at r=1.12500155e+00 (|T^5| = 7.59661968e+00) ==> Suspected discontinuity encountered at r=1.13500155e+00 (|T^5| = 6.42458114e+00) ==> Suspected discontinuity encountered at r=1.14500155e+00 (|T^5| = 5.44135385e+00) ==> Suspected discontinuity encountered at r=1.15500155e+00 (|T^5| = 4.61521843e+00) ==> Suspected discontinuity encountered at r=1.16500155e+00 (|T^5| = 3.92003964e+00) ==> Suspected discontinuity encountered at r=1.17500155e+00 (|T^5| = 3.33421425e+00) ==> Suspected discontinuity encountered at r=1.18500155e+00 (|T^5| = 2.83977973e+00) ==> Suspected discontinuity encountered at r=1.19500155e+00 (|T^5| = 2.42193876e+00) ==> Suspected discontinuity encountered at r=1.20500155e+00 (|T^5| = 2.06828615e+00) ==> Suspected discontinuity encountered at r=1.21500155e+00 (|T^5| = 1.76857596e+00) ==> Suspected discontinuity encountered at r=1.22500155e+00 (|T^5| = 1.51422220e+00) ==> Suspected discontinuity encountered at r=1.23500155e+00 (|T^5| = 1.29807048e+00) ==> Suspected discontinuity encountered at r=1.24500155e+00 (|T^5| = 1.11416004e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CPd.dat") ==> Suspected discontinuity encountered at r=1.09500155e+00 (|T^5| = 2.19118501e+02) ==> Suspected discontinuity encountered at r=1.10500155e+00 (|T^5| = 1.82799035e+02) ==> Suspected discontinuity encountered at r=1.11500155e+00 (|T^5| = 1.52746121e+02) ==> Suspected discontinuity encountered at r=1.12500155e+00 (|T^5| = 1.27879073e+02) ==> Suspected discontinuity encountered at r=1.13500155e+00 (|T^5| = 1.07182888e+02) ==> Suspected discontinuity encountered at r=1.14500155e+00 (|T^5| = 8.99864165e+01) ==> Suspected discontinuity encountered at r=1.15500155e+00 (|T^5| = 7.56704745e+01) ==> Suspected discontinuity encountered at r=1.16500155e+00 (|T^5| = 6.37422568e+01) ==> Suspected discontinuity encountered at r=1.17500155e+00 (|T^5| = 5.37215665e+01) ==> Suspected discontinuity encountered at r=1.18500155e+00 (|T^5| = 4.54057926e+01) ==> Suspected discontinuity encountered at r=1.19500155e+00 (|T^5| = 3.83792442e+01) ==> Suspected discontinuity encountered at r=1.20500155e+00 (|T^5| = 3.25186336e+01) ==> Suspected discontinuity encountered at r=1.21500155e+00 (|T^5| = 2.75711976e+01) ==> Suspected discontinuity encountered at r=1.22500155e+00 (|T^5| = 2.34185958e+01) ==> Suspected discontinuity encountered at r=1.23500155e+00 (|T^5| = 1.99095509e+01) ==> Suspected discontinuity encountered at r=1.24500155e+00 (|T^5| = 1.69580253e+01) ==> Suspected discontinuity encountered at r=1.25500155e+00 (|T^5| = 1.44547672e+01) ==> Suspected discontinuity encountered at r=1.26500155e+00 (|T^5| = 1.23383294e+01) ==> Suspected discontinuity encountered at r=1.27500155e+00 (|T^5| = 1.05436898e+01) ==> Suspected discontinuity encountered at r=1.28500155e+00 (|T^5| = 9.03199968e+00) ==> Suspected discontinuity encountered at r=1.29500155e+00 (|T^5| = 7.72405057e+00) ==> Suspected discontinuity encountered at r=1.30500155e+00 (|T^5| = 6.63793152e+00) ==> Suspected discontinuity encountered at r=1.31500155e+00 (|T^5| = 5.69176592e+00) ==> Suspected discontinuity encountered at r=1.32500155e+00 (|T^5| = 4.89992017e+00) ==> Suspected discontinuity encountered at r=1.33500155e+00 (|T^5| = 4.21307376e+00) ==> Suspected discontinuity encountered at r=1.34500155e+00 (|T^5| = 3.63203796e+00) ==> Suspected discontinuity encountered at r=1.35500155e+00 (|T^5| = 3.13550806e+00) ==> Suspected discontinuity encountered at r=1.36500155e+00 (|T^5| = 2.70095289e+00) ==> Suspected discontinuity encountered at r=1.37500155e+00 (|T^5| = 2.34357325e+00) ==> Suspected discontinuity encountered at r=1.38500155e+00 (|T^5| = 2.02066460e+00) ==> Suspected discontinuity encountered at r=1.39500155e+00 (|T^5| = 1.75505154e+00) ==> Suspected discontinuity encountered at r=1.40500155e+00 (|T^5| = 1.52046373e+00) ==> Suspected discontinuity encountered at r=1.41500155e+00 (|T^5| = 1.31953534e+00) ==> Suspected discontinuity encountered at r=1.42500155e+00 (|T^5| = 1.14640328e+00) ----------------------------------------------------------------------------------------------------- DIMER C--Pm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.75000396e+00 -4.53933008e+00 32 64 none Cutoff separation: 9.79988000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.71543572e-03 ** NO ** 2nd-Deriv -1.93894498e-03 ** NO ** 3rd-Deriv 1.58098765e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.37500,9.79988] at 843 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CPm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CPm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CPm.dat") ==> Suspected discontinuity encountered at r=1.39500198e+00 (|T^5| = 3.81411519e+00) ==> Suspected discontinuity encountered at r=1.40500198e+00 (|T^5| = 3.33133357e+00) ==> Suspected discontinuity encountered at r=1.41500198e+00 (|T^5| = 2.91246397e+00) ==> Suspected discontinuity encountered at r=1.42500198e+00 (|T^5| = 2.54870368e+00) ==> Suspected discontinuity encountered at r=1.43500198e+00 (|T^5| = 2.23239537e+00) ==> Suspected discontinuity encountered at r=1.44500198e+00 (|T^5| = 1.95714680e+00) ==> Suspected discontinuity encountered at r=1.45500198e+00 (|T^5| = 1.71738945e+00) ==> Suspected discontinuity encountered at r=1.46500198e+00 (|T^5| = 1.50837241e+00) ==> Suspected discontinuity encountered at r=1.47500198e+00 (|T^5| = 1.32590412e+00) ==> Suspected discontinuity encountered at r=1.48500198e+00 (|T^5| = 1.16659097e+00) ==> Suspected discontinuity encountered at r=1.49500198e+00 (|T^5| = 1.02719696e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CPm.dat") ==> Suspected discontinuity encountered at r=1.39500198e+00 (|T^5| = 5.17508906e+01) ==> Suspected discontinuity encountered at r=1.40500198e+00 (|T^5| = 4.49999575e+01) ==> Suspected discontinuity encountered at r=1.41500198e+00 (|T^5| = 3.89427102e+01) ==> Suspected discontinuity encountered at r=1.42500198e+00 (|T^5| = 3.39073399e+01) ==> Suspected discontinuity encountered at r=1.43500198e+00 (|T^5| = 2.94823517e+01) ==> Suspected discontinuity encountered at r=1.44500198e+00 (|T^5| = 2.56309603e+01) ==> Suspected discontinuity encountered at r=1.45500198e+00 (|T^5| = 2.24258343e+01) ==> Suspected discontinuity encountered at r=1.46500198e+00 (|T^5| = 1.94517365e+01) ==> Suspected discontinuity encountered at r=1.47500198e+00 (|T^5| = 1.70813086e+01) ==> Suspected discontinuity encountered at r=1.48500198e+00 (|T^5| = 1.48519669e+01) ==> Suspected discontinuity encountered at r=1.49500198e+00 (|T^5| = 1.30479053e+01) ==> Suspected discontinuity encountered at r=1.50500198e+00 (|T^5| = 1.13804845e+01) ==> Suspected discontinuity encountered at r=1.51500198e+00 (|T^5| = 1.00107330e+01) ==> Suspected discontinuity encountered at r=1.52500198e+00 (|T^5| = 8.73843821e+00) ==> Suspected discontinuity encountered at r=1.53500198e+00 (|T^5| = 7.71493055e+00) ==> Suspected discontinuity encountered at r=1.54500198e+00 (|T^5| = 6.72775261e+00) ==> Suspected discontinuity encountered at r=1.55500198e+00 (|T^5| = 5.97048105e+00) ==> Suspected discontinuity encountered at r=1.56500198e+00 (|T^5| = 5.19789998e+00) ==> Suspected discontinuity encountered at r=1.57500198e+00 (|T^5| = 4.62746045e+00) ==> Suspected discontinuity encountered at r=1.58500198e+00 (|T^5| = 4.03655350e+00) ==> Suspected discontinuity encountered at r=1.59500198e+00 (|T^5| = 3.59794370e+00) ==> Suspected discontinuity encountered at r=1.60500198e+00 (|T^5| = 3.14196585e+00) ==> Suspected discontinuity encountered at r=1.61500198e+00 (|T^5| = 2.80008193e+00) ==> Suspected discontinuity encountered at r=1.62500198e+00 (|T^5| = 2.47037344e+00) ==> Suspected discontinuity encountered at r=1.63500198e+00 (|T^5| = 2.17173617e+00) ==> Suspected discontinuity encountered at r=1.64500198e+00 (|T^5| = 1.94401555e+00) ==> Suspected discontinuity encountered at r=1.65500198e+00 (|T^5| = 1.70632258e+00) ==> Suspected discontinuity encountered at r=1.66500198e+00 (|T^5| = 1.52278306e+00) ==> Suspected discontinuity encountered at r=1.67500198e+00 (|T^5| = 1.34401402e+00) ==> Suspected discontinuity encountered at r=1.68500198e+00 (|T^5| = 1.20021817e+00) ==> Suspected discontinuity encountered at r=1.69500198e+00 (|T^5| = 1.05601399e+00) ----------------------------------------------------------------------------------------------------- DIMER C--Po ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.16000423e+00 -3.47498191e+00 31 62 none Cutoff separation: 7.69736500e+00 -1.25549380e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.25549380e-11 yes 1st-Deriv 2.64654299e-03 ** NO ** 2nd-Deriv -2.40576398e-03 ** NO ** 3rd-Deriv 2.49864860e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.08000,7.69736] at 662 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CPo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CPo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CPo.dat") ==> Suspected discontinuity encountered at r=1.10000212e+00 (|T^5| = 1.44679643e+01) ==> Suspected discontinuity encountered at r=1.11000212e+00 (|T^5| = 1.21898602e+01) ==> Suspected discontinuity encountered at r=1.12000212e+00 (|T^5| = 1.02860959e+01) ==> Suspected discontinuity encountered at r=1.13000212e+00 (|T^5| = 8.69271995e+00) ==> Suspected discontinuity encountered at r=1.14000212e+00 (|T^5| = 7.35702724e+00) ==> Suspected discontinuity encountered at r=1.15000212e+00 (|T^5| = 6.23559481e+00) ==> Suspected discontinuity encountered at r=1.16000212e+00 (|T^5| = 5.29262282e+00) ==> Suspected discontinuity encountered at r=1.17000212e+00 (|T^5| = 4.49857892e+00) ==> Suspected discontinuity encountered at r=1.18000212e+00 (|T^5| = 3.82889099e+00) ==> Suspected discontinuity encountered at r=1.19000212e+00 (|T^5| = 3.26332838e+00) ==> Suspected discontinuity encountered at r=1.20000212e+00 (|T^5| = 2.78500238e+00) ==> Suspected discontinuity encountered at r=1.21000212e+00 (|T^5| = 2.37989631e+00) ==> Suspected discontinuity encountered at r=1.22000212e+00 (|T^5| = 2.03633620e+00) ==> Suspected discontinuity encountered at r=1.23000212e+00 (|T^5| = 1.74457561e+00) ==> Suspected discontinuity encountered at r=1.24000212e+00 (|T^5| = 1.49647811e+00) ==> Suspected discontinuity encountered at r=1.25000212e+00 (|T^5| = 1.28523895e+00) ==> Suspected discontinuity encountered at r=1.26000212e+00 (|T^5| = 1.10514740e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CPo.dat") ==> Suspected discontinuity encountered at r=1.10000212e+00 (|T^5| = 2.49015975e+02) ==> Suspected discontinuity encountered at r=1.11000212e+00 (|T^5| = 2.07936501e+02) ==> Suspected discontinuity encountered at r=1.12000212e+00 (|T^5| = 1.73885665e+02) ==> Suspected discontinuity encountered at r=1.13000212e+00 (|T^5| = 1.45667996e+02) ==> Suspected discontinuity encountered at r=1.14000212e+00 (|T^5| = 1.22210122e+02) ==> Suspected discontinuity encountered at r=1.15000212e+00 (|T^5| = 1.02667934e+02) ==> Suspected discontinuity encountered at r=1.16000212e+00 (|T^5| = 8.64215181e+01) ==> Suspected discontinuity encountered at r=1.17000212e+00 (|T^5| = 7.28166879e+01) ==> Suspected discontinuity encountered at r=1.18000212e+00 (|T^5| = 6.14431237e+01) ==> Suspected discontinuity encountered at r=1.19000212e+00 (|T^5| = 5.19563397e+01) ==> Suspected discontinuity encountered at r=1.20000212e+00 (|T^5| = 4.39495778e+01) ==> Suspected discontinuity encountered at r=1.21000212e+00 (|T^5| = 3.72639281e+01) ==> Suspected discontinuity encountered at r=1.22000212e+00 (|T^5| = 3.16143732e+01) ==> Suspected discontinuity encountered at r=1.23000212e+00 (|T^5| = 2.68705960e+01) ==> Suspected discontinuity encountered at r=1.24000212e+00 (|T^5| = 2.28663038e+01) ==> Suspected discontinuity encountered at r=1.25000212e+00 (|T^5| = 1.94785715e+01) ==> Suspected discontinuity encountered at r=1.26000212e+00 (|T^5| = 1.66165033e+01) ==> Suspected discontinuity encountered at r=1.27000212e+00 (|T^5| = 1.41992633e+01) ==> Suspected discontinuity encountered at r=1.28000212e+00 (|T^5| = 1.21372114e+01) ==> Suspected discontinuity encountered at r=1.29000212e+00 (|T^5| = 1.03949199e+01) ==> Suspected discontinuity encountered at r=1.30000212e+00 (|T^5| = 8.91141559e+00) ==> Suspected discontinuity encountered at r=1.31000212e+00 (|T^5| = 7.64725436e+00) ==> Suspected discontinuity encountered at r=1.32000212e+00 (|T^5| = 6.57460082e+00) ==> Suspected discontinuity encountered at r=1.33000212e+00 (|T^5| = 5.64855454e+00) ==> Suspected discontinuity encountered at r=1.34000212e+00 (|T^5| = 4.87287641e+00) ==> Suspected discontinuity encountered at r=1.35000212e+00 (|T^5| = 4.19727447e+00) ==> Suspected discontinuity encountered at r=1.36000212e+00 (|T^5| = 3.62051650e+00) ==> Suspected discontinuity encountered at r=1.37000212e+00 (|T^5| = 3.13231617e+00) ==> Suspected discontinuity encountered at r=1.38000212e+00 (|T^5| = 2.70780100e+00) ==> Suspected discontinuity encountered at r=1.39000212e+00 (|T^5| = 2.34282559e+00) ==> Suspected discontinuity encountered at r=1.40000212e+00 (|T^5| = 2.03330871e+00) ==> Suspected discontinuity encountered at r=1.41000212e+00 (|T^5| = 1.76281125e+00) ==> Suspected discontinuity encountered at r=1.42000212e+00 (|T^5| = 1.52956669e+00) ==> Suspected discontinuity encountered at r=1.43000212e+00 (|T^5| = 1.33252871e+00) ==> Suspected discontinuity encountered at r=1.44000212e+00 (|T^5| = 1.15789814e+00) ==> Suspected discontinuity encountered at r=1.45000212e+00 (|T^5| = 1.00756961e+00) ----------------------------------------------------------------------------------------------------- DIMER C--Pr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.79000289e+00 -2.87415993e+00 34 68 none Cutoff separation: 9.94242999e+00 -9.33123847e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -9.33123847e-12 yes 1st-Deriv 1.69466716e-03 ** NO ** 2nd-Deriv -1.19263629e-03 ** NO ** 3rd-Deriv 9.58980393e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.39500,9.94243] at 855 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CPr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CPr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CPr.dat") ==> Suspected discontinuity encountered at r=1.41500145e+00 (|T^5| = 2.19318160e+00) ==> Suspected discontinuity encountered at r=1.42500145e+00 (|T^5| = 1.91922239e+00) ==> Suspected discontinuity encountered at r=1.43500145e+00 (|T^5| = 1.68109576e+00) ==> Suspected discontinuity encountered at r=1.44500145e+00 (|T^5| = 1.47379706e+00) ==> Suspected discontinuity encountered at r=1.45500145e+00 (|T^5| = 1.29327024e+00) ==> Suspected discontinuity encountered at r=1.46500145e+00 (|T^5| = 1.13585914e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CPr.dat") ==> Suspected discontinuity encountered at r=1.41500145e+00 (|T^5| = 2.94215347e+01) ==> Suspected discontinuity encountered at r=1.42500145e+00 (|T^5| = 2.54437490e+01) ==> Suspected discontinuity encountered at r=1.43500145e+00 (|T^5| = 2.22383084e+01) ==> Suspected discontinuity encountered at r=1.44500145e+00 (|T^5| = 1.93311987e+01) ==> Suspected discontinuity encountered at r=1.45500145e+00 (|T^5| = 1.68178434e+01) ==> Suspected discontinuity encountered at r=1.46500145e+00 (|T^5| = 1.47041869e+01) ==> Suspected discontinuity encountered at r=1.47500145e+00 (|T^5| = 1.28321289e+01) ==> Suspected discontinuity encountered at r=1.48500145e+00 (|T^5| = 1.12090753e+01) ==> Suspected discontinuity encountered at r=1.49500145e+00 (|T^5| = 9.79487325e+00) ==> Suspected discontinuity encountered at r=1.50500145e+00 (|T^5| = 8.59966265e+00) ==> Suspected discontinuity encountered at r=1.51500145e+00 (|T^5| = 7.51599014e+00) ==> Suspected discontinuity encountered at r=1.52500145e+00 (|T^5| = 6.59673936e+00) ==> Suspected discontinuity encountered at r=1.53500145e+00 (|T^5| = 5.79339123e+00) ==> Suspected discontinuity encountered at r=1.54500145e+00 (|T^5| = 5.08277448e+00) ==> Suspected discontinuity encountered at r=1.55500145e+00 (|T^5| = 4.48271281e+00) ==> Suspected discontinuity encountered at r=1.56500145e+00 (|T^5| = 3.92364382e+00) ==> Suspected discontinuity encountered at r=1.57500145e+00 (|T^5| = 3.47817492e+00) ==> Suspected discontinuity encountered at r=1.58500145e+00 (|T^5| = 3.04435643e+00) ==> Suspected discontinuity encountered at r=1.59500145e+00 (|T^5| = 2.70470799e+00) ==> Suspected discontinuity encountered at r=1.60500145e+00 (|T^5| = 2.37135080e+00) ==> Suspected discontinuity encountered at r=1.61500145e+00 (|T^5| = 2.10612893e+00) ==> Suspected discontinuity encountered at r=1.62500145e+00 (|T^5| = 1.85701339e+00) ==> Suspected discontinuity encountered at r=1.63500145e+00 (|T^5| = 1.64462194e+00) ==> Suspected discontinuity encountered at r=1.64500145e+00 (|T^5| = 1.45146973e+00) ==> Suspected discontinuity encountered at r=1.65500145e+00 (|T^5| = 1.29822889e+00) ==> Suspected discontinuity encountered at r=1.66500145e+00 (|T^5| = 1.13347757e+00) ==> Suspected discontinuity encountered at r=1.67500145e+00 (|T^5| = 1.02494633e+00) ----------------------------------------------------------------------------------------------------- DIMER C--Pt ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.11999968e+00 -4.46787705e+00 31 62 none Cutoff separation: 7.55482001e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.46689102e-03 ** NO ** 2nd-Deriv -3.21104969e-03 ** NO ** 3rd-Deriv 3.39541228e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.06000,7.55482] at 650 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CPt.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CPt.dat") ==> Suspected discontinuity encountered at r=1.07999984e+00 (|T^5| = 1.26663603e+00) ==> Suspected discontinuity encountered at r=1.08999984e+00 (|T^5| = 1.07362303e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CPt.dat") ==> Suspected discontinuity encountered at r=1.07999984e+00 (|T^5| = 2.10363469e+01) ==> Suspected discontinuity encountered at r=1.08999984e+00 (|T^5| = 1.76682758e+01) ==> Suspected discontinuity encountered at r=1.09999984e+00 (|T^5| = 1.48628460e+01) ==> Suspected discontinuity encountered at r=1.10999984e+00 (|T^5| = 1.25224478e+01) ==> Suspected discontinuity encountered at r=1.11999984e+00 (|T^5| = 1.05667144e+01) ==> Suspected discontinuity encountered at r=1.12999984e+00 (|T^5| = 8.92977793e+00) ==> Suspected discontinuity encountered at r=1.13999984e+00 (|T^5| = 7.55763631e+00) ==> Suspected discontinuity encountered at r=1.14999984e+00 (|T^5| = 6.40553905e+00) ==> Suspected discontinuity encountered at r=1.15999984e+00 (|T^5| = 5.43687111e+00) ==> Suspected discontinuity encountered at r=1.16999984e+00 (|T^5| = 4.62111211e+00) ==> Suspected discontinuity encountered at r=1.17999984e+00 (|T^5| = 3.93316047e+00) ==> Suspected discontinuity encountered at r=1.18999984e+00 (|T^5| = 3.35218253e+00) ==> Suspected discontinuity encountered at r=1.19999984e+00 (|T^5| = 2.86078936e+00) ==> Suspected discontinuity encountered at r=1.20999984e+00 (|T^5| = 2.44463975e+00) ==> Suspected discontinuity encountered at r=1.21999984e+00 (|T^5| = 2.09172140e+00) ==> Suspected discontinuity encountered at r=1.22999984e+00 (|T^5| = 1.79199621e+00) ==> Suspected discontinuity encountered at r=1.23999984e+00 (|T^5| = 1.53714965e+00) ==> Suspected discontinuity encountered at r=1.24999984e+00 (|T^5| = 1.32014232e+00) ==> Suspected discontinuity encountered at r=1.25999984e+00 (|T^5| = 1.13515906e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CPt.dat") ==> Suspected discontinuity encountered at r=1.07999984e+00 (|T^5| = 3.68753296e+02) ==> Suspected discontinuity encountered at r=1.08999984e+00 (|T^5| = 3.06828341e+02) ==> Suspected discontinuity encountered at r=1.09999984e+00 (|T^5| = 2.55913614e+02) ==> Suspected discontinuity encountered at r=1.10999984e+00 (|T^5| = 2.13538280e+02) ==> Suspected discontinuity encountered at r=1.11999984e+00 (|T^5| = 1.78698010e+02) ==> Suspected discontinuity encountered at r=1.12999984e+00 (|T^5| = 1.49593944e+02) ==> Suspected discontinuity encountered at r=1.13999984e+00 (|T^5| = 1.25579505e+02) ==> Suspected discontinuity encountered at r=1.14999984e+00 (|T^5| = 1.05474518e+02) ==> Suspected discontinuity encountered at r=1.15999984e+00 (|T^5| = 8.87594211e+01) ==> Suspected discontinuity encountered at r=1.16999984e+00 (|T^5| = 7.48159405e+01) ==> Suspected discontinuity encountered at r=1.17999984e+00 (|T^5| = 6.31185521e+01) ==> Suspected discontinuity encountered at r=1.18999984e+00 (|T^5| = 5.33732156e+01) ==> Suspected discontinuity encountered at r=1.19999984e+00 (|T^5| = 4.51572414e+01) ==> Suspected discontinuity encountered at r=1.20999984e+00 (|T^5| = 3.82567727e+01) ==> Suspected discontinuity encountered at r=1.21999984e+00 (|T^5| = 3.25029124e+01) ==> Suspected discontinuity encountered at r=1.22999984e+00 (|T^5| = 2.75867038e+01) ==> Suspected discontinuity encountered at r=1.23999984e+00 (|T^5| = 2.34930848e+01) ==> Suspected discontinuity encountered at r=1.24999984e+00 (|T^5| = 2.00068249e+01) ==> Suspected discontinuity encountered at r=1.25999984e+00 (|T^5| = 1.70813167e+01) ==> Suspected discontinuity encountered at r=1.26999984e+00 (|T^5| = 1.45668604e+01) ==> Suspected discontinuity encountered at r=1.27999984e+00 (|T^5| = 1.24811168e+01) ==> Suspected discontinuity encountered at r=1.28999984e+00 (|T^5| = 1.06744023e+01) ==> Suspected discontinuity encountered at r=1.29999984e+00 (|T^5| = 9.14986258e+00) ==> Suspected discontinuity encountered at r=1.30999984e+00 (|T^5| = 7.86070283e+00) ==> Suspected discontinuity encountered at r=1.31999984e+00 (|T^5| = 6.74931176e+00) ==> Suspected discontinuity encountered at r=1.32999984e+00 (|T^5| = 5.80414883e+00) ==> Suspected discontinuity encountered at r=1.33999984e+00 (|T^5| = 5.00553013e+00) ==> Suspected discontinuity encountered at r=1.34999984e+00 (|T^5| = 4.30738142e+00) ==> Suspected discontinuity encountered at r=1.35999984e+00 (|T^5| = 3.72378922e+00) ==> Suspected discontinuity encountered at r=1.36999984e+00 (|T^5| = 3.21448019e+00) ==> Suspected discontinuity encountered at r=1.37999984e+00 (|T^5| = 2.78164586e+00) ==> Suspected discontinuity encountered at r=1.38999984e+00 (|T^5| = 2.40617769e+00) ==> Suspected discontinuity encountered at r=1.39999984e+00 (|T^5| = 2.08820721e+00) ==> Suspected discontinuity encountered at r=1.40999984e+00 (|T^5| = 1.81197823e+00) ==> Suspected discontinuity encountered at r=1.41999984e+00 (|T^5| = 1.56896602e+00) ==> Suspected discontinuity encountered at r=1.42999984e+00 (|T^5| = 1.36983480e+00) ==> Suspected discontinuity encountered at r=1.43999984e+00 (|T^5| = 1.18819942e+00) ==> Suspected discontinuity encountered at r=1.44999984e+00 (|T^5| = 1.03633392e+00) ----------------------------------------------------------------------------------------------------- DIMER C--Pu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.63000154e+00 -1.72671406e+00 32 64 none Cutoff separation: 9.37223000e+00 -1.95894017e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.95894017e-12 yes 1st-Deriv 1.08006337e-03 ** NO ** 2nd-Deriv -8.06347870e-04 ** NO ** 3rd-Deriv 6.87818321e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.31500,9.37223] at 806 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CPu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CPu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CPu.dat") ==> Suspected discontinuity encountered at r=1.33500077e+00 (|T^5| = 1.95300375e+00) ==> Suspected discontinuity encountered at r=1.34500077e+00 (|T^5| = 1.69550807e+00) ==> Suspected discontinuity encountered at r=1.35500077e+00 (|T^5| = 1.47354558e+00) ==> Suspected discontinuity encountered at r=1.36500077e+00 (|T^5| = 1.28192793e+00) ==> Suspected discontinuity encountered at r=1.37500077e+00 (|T^5| = 1.11636655e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CPu.dat") ==> Suspected discontinuity encountered at r=1.33500077e+00 (|T^5| = 2.76828421e+01) ==> Suspected discontinuity encountered at r=1.34500077e+00 (|T^5| = 2.38867444e+01) ==> Suspected discontinuity encountered at r=1.35500077e+00 (|T^5| = 2.06261698e+01) ==> Suspected discontinuity encountered at r=1.36500077e+00 (|T^5| = 1.77537915e+01) ==> Suspected discontinuity encountered at r=1.37500077e+00 (|T^5| = 1.54149818e+01) ==> Suspected discontinuity encountered at r=1.38500077e+00 (|T^5| = 1.32992783e+01) ==> Suspected discontinuity encountered at r=1.39500077e+00 (|T^5| = 1.15263701e+01) ==> Suspected discontinuity encountered at r=1.40500077e+00 (|T^5| = 1.00198946e+01) ==> Suspected discontinuity encountered at r=1.41500077e+00 (|T^5| = 8.66560296e+00) ==> Suspected discontinuity encountered at r=1.42500077e+00 (|T^5| = 7.55636526e+00) ==> Suspected discontinuity encountered at r=1.43500077e+00 (|T^5| = 6.56284864e+00) ==> Suspected discontinuity encountered at r=1.44500077e+00 (|T^5| = 5.70306534e+00) ==> Suspected discontinuity encountered at r=1.45500077e+00 (|T^5| = 4.99389997e+00) ==> Suspected discontinuity encountered at r=1.46500077e+00 (|T^5| = 4.33313108e+00) ==> Suspected discontinuity encountered at r=1.47500077e+00 (|T^5| = 3.80103241e+00) ==> Suspected discontinuity encountered at r=1.48500077e+00 (|T^5| = 3.30688717e+00) ==> Suspected discontinuity encountered at r=1.49500077e+00 (|T^5| = 2.90393057e+00) ==> Suspected discontinuity encountered at r=1.50500077e+00 (|T^5| = 2.53669886e+00) ==> Suspected discontinuity encountered at r=1.51500077e+00 (|T^5| = 2.22494708e+00) ==> Suspected discontinuity encountered at r=1.52500077e+00 (|T^5| = 1.94871260e+00) ==> Suspected discontinuity encountered at r=1.53500077e+00 (|T^5| = 1.71293998e+00) ==> Suspected discontinuity encountered at r=1.54500077e+00 (|T^5| = 1.50499462e+00) ==> Suspected discontinuity encountered at r=1.55500077e+00 (|T^5| = 1.31960010e+00) ==> Suspected discontinuity encountered at r=1.56500077e+00 (|T^5| = 1.16776843e+00) ==> Suspected discontinuity encountered at r=1.57500077e+00 (|T^5| = 1.01946750e+00) ----------------------------------------------------------------------------------------------------- DIMER C--Ra ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.97000090e+00 -3.29706516e+00 34 68 none Cutoff separation: 1.05838800e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.82618958e-03 ** NO ** 2nd-Deriv -1.20735136e-03 ** NO ** 3rd-Deriv 9.11649224e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.48500,10.58388] at 910 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CRa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CRa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CRa.dat") ==> Suspected discontinuity encountered at r=1.50500045e+00 (|T^5| = 1.65674404e+00) ==> Suspected discontinuity encountered at r=1.51500045e+00 (|T^5| = 1.46126816e+00) ==> Suspected discontinuity encountered at r=1.52500045e+00 (|T^5| = 1.29004184e+00) ==> Suspected discontinuity encountered at r=1.53500045e+00 (|T^5| = 1.13972934e+00) ==> Suspected discontinuity encountered at r=1.54500045e+00 (|T^5| = 1.00776712e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CRa.dat") ==> Suspected discontinuity encountered at r=1.50500045e+00 (|T^5| = 2.09501490e+01) ==> Suspected discontinuity encountered at r=1.51500045e+00 (|T^5| = 1.82068342e+01) ==> Suspected discontinuity encountered at r=1.52500045e+00 (|T^5| = 1.60684429e+01) ==> Suspected discontinuity encountered at r=1.53500045e+00 (|T^5| = 1.40428502e+01) ==> Suspected discontinuity encountered at r=1.54500045e+00 (|T^5| = 1.23898438e+01) ==> Suspected discontinuity encountered at r=1.55500045e+00 (|T^5| = 1.08443717e+01) ==> Suspected discontinuity encountered at r=1.56500045e+00 (|T^5| = 9.59394138e+00) ==> Suspected discontinuity encountered at r=1.57500045e+00 (|T^5| = 8.38364100e+00) ==> Suspected discontinuity encountered at r=1.58500045e+00 (|T^5| = 7.45581375e+00) ==> Suspected discontinuity encountered at r=1.59500045e+00 (|T^5| = 6.54313178e+00) ==> Suspected discontinuity encountered at r=1.60500045e+00 (|T^5| = 5.76339439e+00) ==> Suspected discontinuity encountered at r=1.61500045e+00 (|T^5| = 5.13182321e+00) ==> Suspected discontinuity encountered at r=1.62500045e+00 (|T^5| = 4.50079326e+00) ==> Suspected discontinuity encountered at r=1.63500045e+00 (|T^5| = 3.99256785e+00) ==> Suspected discontinuity encountered at r=1.64500045e+00 (|T^5| = 3.54911239e+00) ==> Suspected discontinuity encountered at r=1.65500045e+00 (|T^5| = 3.12717213e+00) ==> Suspected discontinuity encountered at r=1.66500045e+00 (|T^5| = 2.78156664e+00) ==> Suspected discontinuity encountered at r=1.67500045e+00 (|T^5| = 2.46400354e+00) ==> Suspected discontinuity encountered at r=1.68500045e+00 (|T^5| = 2.19560597e+00) ==> Suspected discontinuity encountered at r=1.69500045e+00 (|T^5| = 1.93146177e+00) ==> Suspected discontinuity encountered at r=1.70500045e+00 (|T^5| = 1.76280419e+00) ==> Suspected discontinuity encountered at r=1.71500045e+00 (|T^5| = 1.51825114e+00) ==> Suspected discontinuity encountered at r=1.72500045e+00 (|T^5| = 1.36347228e+00) ==> Suspected discontinuity encountered at r=1.73500045e+00 (|T^5| = 1.23896753e+00) ==> Suspected discontinuity encountered at r=1.74500045e+00 (|T^5| = 1.07852948e+00) ----------------------------------------------------------------------------------------------------- DIMER C--Rb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.95999977e+00 -1.72534250e+00 34 68 none Cutoff separation: 1.05482300e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 9.58873642e-04 ** NO ** 2nd-Deriv -6.36105226e-04 ** NO ** 3rd-Deriv 4.81862248e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.48000,10.54823] at 907 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CRb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CRb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CRb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CRb.dat") ==> Suspected discontinuity encountered at r=1.49999988e+00 (|T^5| = 1.11861215e+01) ==> Suspected discontinuity encountered at r=1.50999988e+00 (|T^5| = 9.82444219e+00) ==> Suspected discontinuity encountered at r=1.51999988e+00 (|T^5| = 8.58840545e+00) ==> Suspected discontinuity encountered at r=1.52999988e+00 (|T^5| = 7.56304972e+00) ==> Suspected discontinuity encountered at r=1.53999988e+00 (|T^5| = 6.60481160e+00) ==> Suspected discontinuity encountered at r=1.54999988e+00 (|T^5| = 5.84661486e+00) ==> Suspected discontinuity encountered at r=1.55999988e+00 (|T^5| = 5.11095564e+00) ==> Suspected discontinuity encountered at r=1.56999988e+00 (|T^5| = 4.51081071e+00) ==> Suspected discontinuity encountered at r=1.57999988e+00 (|T^5| = 3.97713344e+00) ==> Suspected discontinuity encountered at r=1.58999988e+00 (|T^5| = 3.50444673e+00) ==> Suspected discontinuity encountered at r=1.59999988e+00 (|T^5| = 3.08315873e+00) ==> Suspected discontinuity encountered at r=1.60999988e+00 (|T^5| = 2.74316680e+00) ==> Suspected discontinuity encountered at r=1.61999988e+00 (|T^5| = 2.40129328e+00) ==> Suspected discontinuity encountered at r=1.62999988e+00 (|T^5| = 2.14396672e+00) ==> Suspected discontinuity encountered at r=1.63999988e+00 (|T^5| = 1.88035351e+00) ==> Suspected discontinuity encountered at r=1.64999988e+00 (|T^5| = 1.67923314e+00) ==> Suspected discontinuity encountered at r=1.65999988e+00 (|T^5| = 1.48144922e+00) ==> Suspected discontinuity encountered at r=1.66999988e+00 (|T^5| = 1.31510775e+00) ==> Suspected discontinuity encountered at r=1.67999988e+00 (|T^5| = 1.17097882e+00) ==> Suspected discontinuity encountered at r=1.68999988e+00 (|T^5| = 1.03089603e+00) ----------------------------------------------------------------------------------------------------- DIMER C--Re ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.26999990e+00 -5.31199756e+00 31 62 none Cutoff separation: 8.08938000e+00 -9.42550725e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -9.42550725e-12 yes 1st-Deriv 3.84945802e-03 ** NO ** 2nd-Deriv -3.32966471e-03 ** NO ** 3rd-Deriv 3.29063346e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.13500,8.08938] at 696 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CRe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CRe.dat") ==> Suspected discontinuity encountered at r=1.15499995e+00 (|T^5| = 1.02624943e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CRe.dat") ==> Suspected discontinuity encountered at r=1.15499995e+00 (|T^5| = 1.59406391e+01) ==> Suspected discontinuity encountered at r=1.16499995e+00 (|T^5| = 1.35398865e+01) ==> Suspected discontinuity encountered at r=1.17499995e+00 (|T^5| = 1.15165185e+01) ==> Suspected discontinuity encountered at r=1.18499995e+00 (|T^5| = 9.80904042e+00) ==> Suspected discontinuity encountered at r=1.19499995e+00 (|T^5| = 8.36584392e+00) ==> Suspected discontinuity encountered at r=1.20499995e+00 (|T^5| = 7.14442892e+00) ==> Suspected discontinuity encountered at r=1.21499995e+00 (|T^5| = 6.10930298e+00) ==> Suspected discontinuity encountered at r=1.22499995e+00 (|T^5| = 5.23073747e+00) ==> Suspected discontinuity encountered at r=1.23499995e+00 (|T^5| = 4.48426211e+00) ==> Suspected discontinuity encountered at r=1.24499995e+00 (|T^5| = 3.84894004e+00) ==> Suspected discontinuity encountered at r=1.25499995e+00 (|T^5| = 3.30773855e+00) ==> Suspected discontinuity encountered at r=1.26499995e+00 (|T^5| = 2.84601386e+00) ==> Suspected discontinuity encountered at r=1.27499995e+00 (|T^5| = 2.45158465e+00) ==> Suspected discontinuity encountered at r=1.28499995e+00 (|T^5| = 2.11433341e+00) ==> Suspected discontinuity encountered at r=1.29499995e+00 (|T^5| = 1.82550745e+00) ==> Suspected discontinuity encountered at r=1.30499995e+00 (|T^5| = 1.57792677e+00) ==> Suspected discontinuity encountered at r=1.31499995e+00 (|T^5| = 1.36542288e+00) ==> Suspected discontinuity encountered at r=1.32499995e+00 (|T^5| = 1.18284121e+00) ==> Suspected discontinuity encountered at r=1.33499995e+00 (|T^5| = 1.02575632e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CRe.dat") ==> Suspected discontinuity encountered at r=1.15499995e+00 (|T^5| = 2.61370425e+02) ==> Suspected discontinuity encountered at r=1.16499995e+00 (|T^5| = 2.20065993e+02) ==> Suspected discontinuity encountered at r=1.17499995e+00 (|T^5| = 1.85609250e+02) ==> Suspected discontinuity encountered at r=1.18499995e+00 (|T^5| = 1.56779191e+02) ==> Suspected discontinuity encountered at r=1.19499995e+00 (|T^5| = 1.32565227e+02) ==> Suspected discontinuity encountered at r=1.20499995e+00 (|T^5| = 1.12297634e+02) ==> Suspected discontinuity encountered at r=1.21499995e+00 (|T^5| = 9.52522783e+01) ==> Suspected discontinuity encountered at r=1.22499995e+00 (|T^5| = 8.08602583e+01) ==> Suspected discontinuity encountered at r=1.23499995e+00 (|T^5| = 6.87942157e+01) ==> Suspected discontinuity encountered at r=1.24499995e+00 (|T^5| = 5.85408481e+01) ==> Suspected discontinuity encountered at r=1.25499995e+00 (|T^5| = 4.99502106e+01) ==> Suspected discontinuity encountered at r=1.26499995e+00 (|T^5| = 4.26152354e+01) ==> Suspected discontinuity encountered at r=1.27499995e+00 (|T^5| = 3.64220552e+01) ==> Suspected discontinuity encountered at r=1.28499995e+00 (|T^5| = 3.11842496e+01) ==> Suspected discontinuity encountered at r=1.29499995e+00 (|T^5| = 2.66998553e+01) ==> Suspected discontinuity encountered at r=1.30499995e+00 (|T^5| = 2.29183825e+01) ==> Suspected discontinuity encountered at r=1.31499995e+00 (|T^5| = 1.96731520e+01) ==> Suspected discontinuity encountered at r=1.32499995e+00 (|T^5| = 1.69106372e+01) ==> Suspected discontinuity encountered at r=1.33499995e+00 (|T^5| = 1.45723827e+01) ==> Suspected discontinuity encountered at r=1.34499995e+00 (|T^5| = 1.25397262e+01) ==> Suspected discontinuity encountered at r=1.35499995e+00 (|T^5| = 1.08266775e+01) ==> Suspected discontinuity encountered at r=1.36499995e+00 (|T^5| = 9.34812644e+00) ==> Suspected discontinuity encountered at r=1.37499995e+00 (|T^5| = 8.07747388e+00) ==> Suspected discontinuity encountered at r=1.38499995e+00 (|T^5| = 6.99654917e+00) ==> Suspected discontinuity encountered at r=1.39499995e+00 (|T^5| = 6.05935672e+00) ==> Suspected discontinuity encountered at r=1.40499995e+00 (|T^5| = 5.24937848e+00) ==> Suspected discontinuity encountered at r=1.41499995e+00 (|T^5| = 4.56550654e+00) ==> Suspected discontinuity encountered at r=1.42499995e+00 (|T^5| = 3.96098894e+00) ==> Suspected discontinuity encountered at r=1.43499995e+00 (|T^5| = 3.44734831e+00) ==> Suspected discontinuity encountered at r=1.44499995e+00 (|T^5| = 2.99695916e+00) ==> Suspected discontinuity encountered at r=1.45499995e+00 (|T^5| = 2.62166793e+00) ==> Suspected discontinuity encountered at r=1.46499995e+00 (|T^5| = 2.27595315e+00) ==> Suspected discontinuity encountered at r=1.47499995e+00 (|T^5| = 1.99393511e+00) ==> Suspected discontinuity encountered at r=1.48499995e+00 (|T^5| = 1.73836003e+00) ==> Suspected discontinuity encountered at r=1.49499995e+00 (|T^5| = 1.52272697e+00) ==> Suspected discontinuity encountered at r=1.50499995e+00 (|T^5| = 1.33413766e+00) ==> Suspected discontinuity encountered at r=1.51499995e+00 (|T^5| = 1.16483675e+00) ==> Suspected discontinuity encountered at r=1.52499995e+00 (|T^5| = 1.02477228e+00) ----------------------------------------------------------------------------------------------------- DIMER C--Rf ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.33000110e+00 -4.38506404e+00 32 64 none Cutoff separation: 8.30318000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.09595523e-03 ** NO ** 2nd-Deriv -2.60899896e-03 ** NO ** 3rd-Deriv 2.51073843e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.16500,8.30318] at 714 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CRf.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CRf.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CRf.dat") ==> Suspected discontinuity encountered at r=1.18500055e+00 (|T^5| = 1.10756155e+01) ==> Suspected discontinuity encountered at r=1.19500055e+00 (|T^5| = 9.44619205e+00) ==> Suspected discontinuity encountered at r=1.20500055e+00 (|T^5| = 8.06706278e+00) ==> Suspected discontinuity encountered at r=1.21500055e+00 (|T^5| = 6.89834542e+00) ==> Suspected discontinuity encountered at r=1.22500055e+00 (|T^5| = 5.90637622e+00) ==> Suspected discontinuity encountered at r=1.23500055e+00 (|T^5| = 5.06346290e+00) ==> Suspected discontinuity encountered at r=1.24500055e+00 (|T^5| = 4.34620445e+00) ==> Suspected discontinuity encountered at r=1.25500055e+00 (|T^5| = 3.73507525e+00) ==> Suspected discontinuity encountered at r=1.26500055e+00 (|T^5| = 3.21371105e+00) ==> Suspected discontinuity encountered at r=1.27500055e+00 (|T^5| = 2.76842093e+00) ==> Suspected discontinuity encountered at r=1.28500055e+00 (|T^5| = 2.38753152e+00) ==> Suspected discontinuity encountered at r=1.29500055e+00 (|T^5| = 2.06147191e+00) ==> Suspected discontinuity encountered at r=1.30500055e+00 (|T^5| = 1.78186762e+00) ==> Suspected discontinuity encountered at r=1.31500055e+00 (|T^5| = 1.54195520e+00) ==> Suspected discontinuity encountered at r=1.32500055e+00 (|T^5| = 1.33575213e+00) ==> Suspected discontinuity encountered at r=1.33500055e+00 (|T^5| = 1.15839187e+00) ==> Suspected discontinuity encountered at r=1.34500055e+00 (|T^5| = 1.00563769e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CRf.dat") ==> Suspected discontinuity encountered at r=1.18500055e+00 (|T^5| = 1.77045138e+02) ==> Suspected discontinuity encountered at r=1.19500055e+00 (|T^5| = 1.49682923e+02) ==> Suspected discontinuity encountered at r=1.20500055e+00 (|T^5| = 1.26791170e+02) ==> Suspected discontinuity encountered at r=1.21500055e+00 (|T^5| = 1.07532622e+02) ==> Suspected discontinuity encountered at r=1.22500055e+00 (|T^5| = 9.13211266e+01) ==> Suspected discontinuity encountered at r=1.23500055e+00 (|T^5| = 7.76400703e+01) ==> Suspected discontinuity encountered at r=1.24500055e+00 (|T^5| = 6.61643425e+01) ==> Suspected discontinuity encountered at r=1.25500055e+00 (|T^5| = 5.63310972e+01) ==> Suspected discontinuity encountered at r=1.26500055e+00 (|T^5| = 4.81490542e+01) ==> Suspected discontinuity encountered at r=1.27500055e+00 (|T^5| = 4.11360298e+01) ==> Suspected discontinuity encountered at r=1.28500055e+00 (|T^5| = 3.51780734e+01) ==> Suspected discontinuity encountered at r=1.29500055e+00 (|T^5| = 3.01892354e+01) ==> Suspected discontinuity encountered at r=1.30500055e+00 (|T^5| = 2.58412065e+01) ==> Suspected discontinuity encountered at r=1.31500055e+00 (|T^5| = 2.22409776e+01) ==> Suspected discontinuity encountered at r=1.32500055e+00 (|T^5| = 1.90856150e+01) ==> Suspected discontinuity encountered at r=1.33500055e+00 (|T^5| = 1.64483774e+01) ==> Suspected discontinuity encountered at r=1.34500055e+00 (|T^5| = 1.41702853e+01) ==> Suspected discontinuity encountered at r=1.35500055e+00 (|T^5| = 1.22222325e+01) ==> Suspected discontinuity encountered at r=1.36500055e+00 (|T^5| = 1.05474680e+01) ==> Suspected discontinuity encountered at r=1.37500055e+00 (|T^5| = 9.14138210e+00) ==> Suspected discontinuity encountered at r=1.38500055e+00 (|T^5| = 7.88143856e+00) ==> Suspected discontinuity encountered at r=1.39500055e+00 (|T^5| = 6.85103363e+00) ==> Suspected discontinuity encountered at r=1.40500055e+00 (|T^5| = 5.92858401e+00) ==> Suspected discontinuity encountered at r=1.41500055e+00 (|T^5| = 5.15333493e+00) ==> Suspected discontinuity encountered at r=1.42500055e+00 (|T^5| = 4.47401722e+00) ==> Suspected discontinuity encountered at r=1.43500055e+00 (|T^5| = 3.89167171e+00) ==> Suspected discontinuity encountered at r=1.44500055e+00 (|T^5| = 3.39066795e+00) ==> Suspected discontinuity encountered at r=1.45500055e+00 (|T^5| = 2.95166091e+00) ==> Suspected discontinuity encountered at r=1.46500055e+00 (|T^5| = 2.57766956e+00) ==> Suspected discontinuity encountered at r=1.47500055e+00 (|T^5| = 2.24591931e+00) ==> Suspected discontinuity encountered at r=1.48500055e+00 (|T^5| = 1.97071699e+00) ==> Suspected discontinuity encountered at r=1.49500055e+00 (|T^5| = 1.71354077e+00) ==> Suspected discontinuity encountered at r=1.50500055e+00 (|T^5| = 1.50860227e+00) ==> Suspected discontinuity encountered at r=1.51500055e+00 (|T^5| = 1.31717091e+00) ==> Suspected discontinuity encountered at r=1.52500055e+00 (|T^5| = 1.15591535e+00) ==> Suspected discontinuity encountered at r=1.53500055e+00 (|T^5| = 1.01550250e+00) ----------------------------------------------------------------------------------------------------- DIMER C--Rg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.96999947e+00 -3.63213136e+00 32 64 none Cutoff separation: 7.02028000e+00 -2.12048174e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -2.12048174e-12 yes 1st-Deriv 3.03298677e-03 ** NO ** 2nd-Deriv -3.02295882e-03 ** NO ** 3rd-Deriv 3.44248481e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [0.98500,7.02028] at 604 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CRg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CRg.dat") ==> Suspected discontinuity encountered at r=1.00499973e+00 (|T^5| = 1.55106504e+00) ==> Suspected discontinuity encountered at r=1.01499973e+00 (|T^5| = 1.29872168e+00) ==> Suspected discontinuity encountered at r=1.02499973e+00 (|T^5| = 1.08931508e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CRg.dat") ==> Suspected discontinuity encountered at r=1.00499973e+00 (|T^5| = 2.76759492e+01) ==> Suspected discontinuity encountered at r=1.01499973e+00 (|T^5| = 2.29465243e+01) ==> Suspected discontinuity encountered at r=1.02499973e+00 (|T^5| = 1.90600058e+01) ==> Suspected discontinuity encountered at r=1.03499973e+00 (|T^5| = 1.58601752e+01) ==> Suspected discontinuity encountered at r=1.04499973e+00 (|T^5| = 1.32207873e+01) ==> Suspected discontinuity encountered at r=1.05499973e+00 (|T^5| = 1.10396168e+01) ==> Suspected discontinuity encountered at r=1.06499973e+00 (|T^5| = 9.23392493e+00) ==> Suspected discontinuity encountered at r=1.07499973e+00 (|T^5| = 7.73640340e+00) ==> Suspected discontinuity encountered at r=1.08499973e+00 (|T^5| = 6.49233122e+00) ==> Suspected discontinuity encountered at r=1.09499973e+00 (|T^5| = 5.45699110e+00) ==> Suspected discontinuity encountered at r=1.10499973e+00 (|T^5| = 4.59401372e+00) ==> Suspected discontinuity encountered at r=1.11499973e+00 (|T^5| = 3.87344274e+00) ==> Suspected discontinuity encountered at r=1.12499973e+00 (|T^5| = 3.27084907e+00) ==> Suspected discontinuity encountered at r=1.13499973e+00 (|T^5| = 2.76611900e+00) ==> Suspected discontinuity encountered at r=1.14499973e+00 (|T^5| = 2.34267858e+00) ==> Suspected discontinuity encountered at r=1.15499973e+00 (|T^5| = 1.98692434e+00) ==> Suspected discontinuity encountered at r=1.16499973e+00 (|T^5| = 1.68755446e+00) ==> Suspected discontinuity encountered at r=1.17499973e+00 (|T^5| = 1.43529724e+00) ==> Suspected discontinuity encountered at r=1.18499973e+00 (|T^5| = 1.22239529e+00) ==> Suspected discontinuity encountered at r=1.19499973e+00 (|T^5| = 1.04247908e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CRg.dat") ==> Suspected discontinuity encountered at r=1.00499973e+00 (|T^5| = 5.21217134e+02) ==> Suspected discontinuity encountered at r=1.01499973e+00 (|T^5| = 4.27952423e+02) ==> Suspected discontinuity encountered at r=1.02499973e+00 (|T^5| = 3.51951810e+02) ==> Suspected discontinuity encountered at r=1.03499973e+00 (|T^5| = 2.90126978e+02) ==> Suspected discontinuity encountered at r=1.04499973e+00 (|T^5| = 2.39477984e+02) ==> Suspected discontinuity encountered at r=1.05499973e+00 (|T^5| = 1.98147138e+02) ==> Suspected discontinuity encountered at r=1.06499973e+00 (|T^5| = 1.64118196e+02) ==> Suspected discontinuity encountered at r=1.07499973e+00 (|T^5| = 1.36290474e+02) ==> Suspected discontinuity encountered at r=1.08499973e+00 (|T^5| = 1.13298755e+02) ==> Suspected discontinuity encountered at r=1.09499973e+00 (|T^5| = 9.43604500e+01) ==> Suspected discontinuity encountered at r=1.10499973e+00 (|T^5| = 7.87437176e+01) ==> Suspected discontinuity encountered at r=1.11499973e+00 (|T^5| = 6.57833903e+01) ==> Suspected discontinuity encountered at r=1.12499973e+00 (|T^5| = 5.50712346e+01) ==> Suspected discontinuity encountered at r=1.13499973e+00 (|T^5| = 4.61521469e+01) ==> Suspected discontinuity encountered at r=1.14499973e+00 (|T^5| = 3.87650675e+01) ==> Suspected discontinuity encountered at r=1.15499973e+00 (|T^5| = 3.25772673e+01) ==> Suspected discontinuity encountered at r=1.16499973e+00 (|T^5| = 2.74469914e+01) ==> Suspected discontinuity encountered at r=1.17499973e+00 (|T^5| = 2.31421329e+01) ==> Suspected discontinuity encountered at r=1.18499973e+00 (|T^5| = 1.95406550e+01) ==> Suspected discontinuity encountered at r=1.19499973e+00 (|T^5| = 1.65319263e+01) ==> Suspected discontinuity encountered at r=1.20499973e+00 (|T^5| = 1.39974271e+01) ==> Suspected discontinuity encountered at r=1.21499973e+00 (|T^5| = 1.18745979e+01) ==> Suspected discontinuity encountered at r=1.22499973e+00 (|T^5| = 1.00771966e+01) ==> Suspected discontinuity encountered at r=1.23499973e+00 (|T^5| = 8.57449412e+00) ==> Suspected discontinuity encountered at r=1.24499973e+00 (|T^5| = 7.30110879e+00) ==> Suspected discontinuity encountered at r=1.25499973e+00 (|T^5| = 6.21856848e+00) ==> Suspected discontinuity encountered at r=1.26499973e+00 (|T^5| = 5.31379801e+00) ==> Suspected discontinuity encountered at r=1.27499973e+00 (|T^5| = 4.53897915e+00) ==> Suspected discontinuity encountered at r=1.28499973e+00 (|T^5| = 3.88465851e+00) ==> Suspected discontinuity encountered at r=1.29499973e+00 (|T^5| = 3.32642594e+00) ==> Suspected discontinuity encountered at r=1.30499973e+00 (|T^5| = 2.85550432e+00) ==> Suspected discontinuity encountered at r=1.31499973e+00 (|T^5| = 2.45111917e+00) ==> Suspected discontinuity encountered at r=1.32499973e+00 (|T^5| = 2.10626684e+00) ==> Suspected discontinuity encountered at r=1.33499973e+00 (|T^5| = 1.81436955e+00) ==> Suspected discontinuity encountered at r=1.34499973e+00 (|T^5| = 1.56207252e+00) ==> Suspected discontinuity encountered at r=1.35499973e+00 (|T^5| = 1.34867985e+00) ==> Suspected discontinuity encountered at r=1.36499973e+00 (|T^5| = 1.16342020e+00) ==> Suspected discontinuity encountered at r=1.37499973e+00 (|T^5| = 1.00610116e+00) ----------------------------------------------------------------------------------------------------- DIMER C--Rh ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.18000089e+00 -3.91075885e+00 31 62 none Cutoff separation: 7.76863001e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.95109404e-03 ** NO ** 2nd-Deriv -2.65808693e-03 ** NO ** 3rd-Deriv 2.73333691e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.09000,7.76863] at 668 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CRh.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CRh.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CRh.dat") ==> Suspected discontinuity encountered at r=1.11000044e+00 (|T^5| = 1.53238076e+01) ==> Suspected discontinuity encountered at r=1.12000044e+00 (|T^5| = 1.29305896e+01) ==> Suspected discontinuity encountered at r=1.13000044e+00 (|T^5| = 1.09276610e+01) ==> Suspected discontinuity encountered at r=1.14000044e+00 (|T^5| = 9.24852065e+00) ==> Suspected discontinuity encountered at r=1.15000044e+00 (|T^5| = 7.83881508e+00) ==> Suspected discontinuity encountered at r=1.16000044e+00 (|T^5| = 6.65343365e+00) ==> Suspected discontinuity encountered at r=1.17000044e+00 (|T^5| = 5.65521107e+00) ==> Suspected discontinuity encountered at r=1.18000044e+00 (|T^5| = 4.81338157e+00) ==> Suspected discontinuity encountered at r=1.19000044e+00 (|T^5| = 4.10242061e+00) ==> Suspected discontinuity encountered at r=1.20000044e+00 (|T^5| = 3.50108015e+00) ==> Suspected discontinuity encountered at r=1.21000044e+00 (|T^5| = 2.99188287e+00) ==> Suspected discontinuity encountered at r=1.22000044e+00 (|T^5| = 2.55992912e+00) ==> Suspected discontinuity encountered at r=1.23000044e+00 (|T^5| = 2.19319372e+00) ==> Suspected discontinuity encountered at r=1.24000044e+00 (|T^5| = 1.88130192e+00) ==> Suspected discontinuity encountered at r=1.25000044e+00 (|T^5| = 1.61573356e+00) ==> Suspected discontinuity encountered at r=1.26000044e+00 (|T^5| = 1.38935403e+00) ==> Suspected discontinuity encountered at r=1.27000044e+00 (|T^5| = 1.19608853e+00) ==> Suspected discontinuity encountered at r=1.28000044e+00 (|T^5| = 1.03090959e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CRh.dat") ==> Suspected discontinuity encountered at r=1.11000044e+00 (|T^5| = 2.61382721e+02) ==> Suspected discontinuity encountered at r=1.12000044e+00 (|T^5| = 2.18607336e+02) ==> Suspected discontinuity encountered at r=1.13000044e+00 (|T^5| = 1.83080838e+02) ==> Suspected discontinuity encountered at r=1.14000044e+00 (|T^5| = 1.53668846e+02) ==> Suspected discontinuity encountered at r=1.15000044e+00 (|T^5| = 1.29053666e+02) ==> Suspected discontinuity encountered at r=1.16000044e+00 (|T^5| = 1.08604496e+02) ==> Suspected discontinuity encountered at r=1.17000044e+00 (|T^5| = 9.15829958e+01) ==> Suspected discontinuity encountered at r=1.18000044e+00 (|T^5| = 7.72146328e+01) ==> Suspected discontinuity encountered at r=1.19000044e+00 (|T^5| = 6.53139579e+01) ==> Suspected discontinuity encountered at r=1.20000044e+00 (|T^5| = 5.52662453e+01) ==> Suspected discontinuity encountered at r=1.21000044e+00 (|T^5| = 4.68189723e+01) ==> Suspected discontinuity encountered at r=1.22000044e+00 (|T^5| = 3.97663846e+01) ==> Suspected discontinuity encountered at r=1.23000044e+00 (|T^5| = 3.37640772e+01) ==> Suspected discontinuity encountered at r=1.24000044e+00 (|T^5| = 2.87526692e+01) ==> Suspected discontinuity encountered at r=1.25000044e+00 (|T^5| = 2.44809821e+01) ==> Suspected discontinuity encountered at r=1.26000044e+00 (|T^5| = 2.08982415e+01) ==> Suspected discontinuity encountered at r=1.27000044e+00 (|T^5| = 1.78431159e+01) ==> Suspected discontinuity encountered at r=1.28000044e+00 (|T^5| = 1.52564778e+01) ==> Suspected discontinuity encountered at r=1.29000044e+00 (|T^5| = 1.30720088e+01) ==> Suspected discontinuity encountered at r=1.30000044e+00 (|T^5| = 1.12042621e+01) ==> Suspected discontinuity encountered at r=1.31000044e+00 (|T^5| = 9.61001764e+00) ==> Suspected discontinuity encountered at r=1.32000044e+00 (|T^5| = 8.26402488e+00) ==> Suspected discontinuity encountered at r=1.33000044e+00 (|T^5| = 7.10785250e+00) ==> Suspected discontinuity encountered at r=1.34000044e+00 (|T^5| = 6.11790711e+00) ==> Suspected discontinuity encountered at r=1.35000044e+00 (|T^5| = 5.28262445e+00) ==> Suspected discontinuity encountered at r=1.36000044e+00 (|T^5| = 4.54759263e+00) ==> Suspected discontinuity encountered at r=1.37000044e+00 (|T^5| = 3.94339538e+00) ==> Suspected discontinuity encountered at r=1.38000044e+00 (|T^5| = 3.39516262e+00) ==> Suspected discontinuity encountered at r=1.39000044e+00 (|T^5| = 2.95507773e+00) ==> Suspected discontinuity encountered at r=1.40000044e+00 (|T^5| = 2.54985038e+00) ==> Suspected discontinuity encountered at r=1.41000044e+00 (|T^5| = 2.21895419e+00) ==> Suspected discontinuity encountered at r=1.42000044e+00 (|T^5| = 1.92229479e+00) ==> Suspected discontinuity encountered at r=1.43000044e+00 (|T^5| = 1.67538813e+00) ==> Suspected discontinuity encountered at r=1.44000044e+00 (|T^5| = 1.45502216e+00) ==> Suspected discontinuity encountered at r=1.45000044e+00 (|T^5| = 1.26822482e+00) ==> Suspected discontinuity encountered at r=1.46000044e+00 (|T^5| = 1.10667552e+00) ----------------------------------------------------------------------------------------------------- DIMER C--Rn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.26000438e+00 -3.69692484e-01 31 62 none Cutoff separation: 8.05373000e+00 -3.91834677e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -3.91834677e-13 yes 1st-Deriv 2.69097830e-04 ** NO ** 2nd-Deriv -2.33791802e-04 ** NO ** 3rd-Deriv 2.32073970e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.13000,8.05373] at 693 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CRn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CRn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CRn.dat") ==> Suspected discontinuity encountered at r=1.15000219e+00 (|T^5| = 1.14219813e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CRn.dat") ==> Suspected discontinuity encountered at r=1.15000219e+00 (|T^5| = 1.88019611e+01) ==> Suspected discontinuity encountered at r=1.16000219e+00 (|T^5| = 1.58266195e+01) ==> Suspected discontinuity encountered at r=1.17000219e+00 (|T^5| = 1.33437058e+01) ==> Suspected discontinuity encountered at r=1.18000219e+00 (|T^5| = 1.12490694e+01) ==> Suspected discontinuity encountered at r=1.19000219e+00 (|T^5| = 9.51841268e+00) ==> Suspected discontinuity encountered at r=1.20000219e+00 (|T^5| = 8.04990391e+00) ==> Suspected discontinuity encountered at r=1.21000219e+00 (|T^5| = 6.82582174e+00) ==> Suspected discontinuity encountered at r=1.22000219e+00 (|T^5| = 5.78963151e+00) ==> Suspected discontinuity encountered at r=1.23000219e+00 (|T^5| = 4.92499213e+00) ==> Suspected discontinuity encountered at r=1.24000219e+00 (|T^5| = 4.18521352e+00) ==> Suspected discontinuity encountered at r=1.25000219e+00 (|T^5| = 3.56990248e+00) ==> Suspected discontinuity encountered at r=1.26000219e+00 (|T^5| = 3.04391928e+00) ==> Suspected discontinuity encountered at r=1.27000219e+00 (|T^5| = 2.60020969e+00) ==> Suspected discontinuity encountered at r=1.28000219e+00 (|T^5| = 2.22409967e+00) ==> Suspected discontinuity encountered at r=1.29000219e+00 (|T^5| = 1.90427564e+00) ==> Suspected discontinuity encountered at r=1.30000219e+00 (|T^5| = 1.63204505e+00) ==> Suspected discontinuity encountered at r=1.31000219e+00 (|T^5| = 1.40184985e+00) ==> Suspected discontinuity encountered at r=1.32000219e+00 (|T^5| = 1.20264924e+00) ==> Suspected discontinuity encountered at r=1.33000219e+00 (|T^5| = 1.03751122e+00) ----------------------------------------------------------------------------------------------------- DIMER C--Ru ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.21999983e+00 -3.53140871e+00 31 62 none Cutoff separation: 7.91118000e+00 -9.53456671e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -9.53456671e-12 yes 1st-Deriv 2.61679754e-03 ** NO ** 2nd-Deriv -2.31443509e-03 ** NO ** 3rd-Deriv 2.33882643e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.11000,7.91118] at 681 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CRu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CRu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CRu.dat") ==> Suspected discontinuity encountered at r=1.12999991e+00 (|T^5| = 1.22748261e+01) ==> Suspected discontinuity encountered at r=1.13999991e+00 (|T^5| = 1.03888366e+01) ==> Suspected discontinuity encountered at r=1.14999991e+00 (|T^5| = 8.80533571e+00) ==> Suspected discontinuity encountered at r=1.15999991e+00 (|T^5| = 7.47380909e+00) ==> Suspected discontinuity encountered at r=1.16999991e+00 (|T^5| = 6.35259615e+00) ==> Suspected discontinuity encountered at r=1.17999991e+00 (|T^5| = 5.40694934e+00) ==> Suspected discontinuity encountered at r=1.18999991e+00 (|T^5| = 4.60836630e+00) ==> Suspected discontinuity encountered at r=1.19999991e+00 (|T^5| = 3.93290278e+00) ==> Suspected discontinuity encountered at r=1.20999991e+00 (|T^5| = 3.36088154e+00) ==> Suspected discontinuity encountered at r=1.21999991e+00 (|T^5| = 2.87572690e+00) ==> Suspected discontinuity encountered at r=1.22999991e+00 (|T^5| = 2.46374839e+00) ==> Suspected discontinuity encountered at r=1.23999991e+00 (|T^5| = 2.11338374e+00) ==> Suspected discontinuity encountered at r=1.24999991e+00 (|T^5| = 1.81510086e+00) ==> Suspected discontinuity encountered at r=1.25999991e+00 (|T^5| = 1.56077810e+00) ==> Suspected discontinuity encountered at r=1.26999991e+00 (|T^5| = 1.34368853e+00) ==> Suspected discontinuity encountered at r=1.27999991e+00 (|T^5| = 1.15813987e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CRu.dat") ==> Suspected discontinuity encountered at r=1.12999991e+00 (|T^5| = 2.05642401e+02) ==> Suspected discontinuity encountered at r=1.13999991e+00 (|T^5| = 1.72588407e+02) ==> Suspected discontinuity encountered at r=1.14999991e+00 (|T^5| = 1.44980629e+02) ==> Suspected discontinuity encountered at r=1.15999991e+00 (|T^5| = 1.21994405e+02) ==> Suspected discontinuity encountered at r=1.16999991e+00 (|T^5| = 1.02847457e+02) ==> Suspected discontinuity encountered at r=1.17999991e+00 (|T^5| = 8.67618477e+01) ==> Suspected discontinuity encountered at r=1.18999991e+00 (|T^5| = 7.33506080e+01) ==> Suspected discontinuity encountered at r=1.19999991e+00 (|T^5| = 6.20830285e+01) ==> Suspected discontinuity encountered at r=1.20999991e+00 (|T^5| = 5.25910611e+01) ==> Suspected discontinuity encountered at r=1.21999991e+00 (|T^5| = 4.46646932e+01) ==> Suspected discontinuity encountered at r=1.22999991e+00 (|T^5| = 3.79358142e+01) ==> Suspected discontinuity encountered at r=1.23999991e+00 (|T^5| = 3.22911304e+01) ==> Suspected discontinuity encountered at r=1.24999991e+00 (|T^5| = 2.75076351e+01) ==> Suspected discontinuity encountered at r=1.25999991e+00 (|T^5| = 2.34660370e+01) ==> Suspected discontinuity encountered at r=1.26999991e+00 (|T^5| = 2.00475076e+01) ==> Suspected discontinuity encountered at r=1.27999991e+00 (|T^5| = 1.71412722e+01) ==> Suspected discontinuity encountered at r=1.28999991e+00 (|T^5| = 1.46835911e+01) ==> Suspected discontinuity encountered at r=1.29999991e+00 (|T^5| = 1.25793774e+01) ==> Suspected discontinuity encountered at r=1.30999991e+00 (|T^5| = 1.08046662e+01) ==> Suspected discontinuity encountered at r=1.31999991e+00 (|T^5| = 9.27803899e+00) ==> Suspected discontinuity encountered at r=1.32999991e+00 (|T^5| = 7.98622164e+00) ==> Suspected discontinuity encountered at r=1.33999991e+00 (|T^5| = 6.87485948e+00) ==> Suspected discontinuity encountered at r=1.34999991e+00 (|T^5| = 5.92938199e+00) ==> Suspected discontinuity encountered at r=1.35999991e+00 (|T^5| = 5.11565732e+00) ==> Suspected discontinuity encountered at r=1.36999991e+00 (|T^5| = 4.42265611e+00) ==> Suspected discontinuity encountered at r=1.37999991e+00 (|T^5| = 3.82138418e+00) ==> Suspected discontinuity encountered at r=1.38999991e+00 (|T^5| = 3.31457894e+00) ==> Suspected discontinuity encountered at r=1.39999991e+00 (|T^5| = 2.86736491e+00) ==> Suspected discontinuity encountered at r=1.40999991e+00 (|T^5| = 2.49062229e+00) ==> Suspected discontinuity encountered at r=1.41999991e+00 (|T^5| = 2.16322388e+00) ==> Suspected discontinuity encountered at r=1.42999991e+00 (|T^5| = 1.87835858e+00) ==> Suspected discontinuity encountered at r=1.43999991e+00 (|T^5| = 1.63794643e+00) ==> Suspected discontinuity encountered at r=1.44999991e+00 (|T^5| = 1.42283292e+00) ==> Suspected discontinuity encountered at r=1.45999991e+00 (|T^5| = 1.24356399e+00) ==> Suspected discontinuity encountered at r=1.46999991e+00 (|T^5| = 1.08373033e+00) ==> Suspected discontinuity encountered at r=7.87999991e+00 (|T^5| = 3.53908880e+01) ----------------------------------------------------------------------------------------------------- DIMER C--S ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.81000373e+00 -5.27028268e+00 30 60 none Cutoff separation: 6.45010501e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 4.79000874e-03 ** NO ** 2nd-Deriv -5.19642588e-03 ** NO ** 3rd-Deriv 6.43595269e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [0.90500,6.45011] at 555 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CS.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CS.dat") ==> Suspected discontinuity encountered at r=9.25001864e-01 (|T^5| = 3.60145918e+00) ==> Suspected discontinuity encountered at r=9.35001864e-01 (|T^5| = 2.96998660e+00) ==> Suspected discontinuity encountered at r=9.45001864e-01 (|T^5| = 2.45423123e+00) ==> Suspected discontinuity encountered at r=9.55001864e-01 (|T^5| = 2.03208904e+00) ==> Suspected discontinuity encountered at r=9.65001864e-01 (|T^5| = 1.68584689e+00) ==> Suspected discontinuity encountered at r=9.75001864e-01 (|T^5| = 1.40127716e+00) ==> Suspected discontinuity encountered at r=9.85001864e-01 (|T^5| = 1.16692636e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CS.dat") ==> Suspected discontinuity encountered at r=9.25001864e-01 (|T^5| = 6.97992279e+01) ==> Suspected discontinuity encountered at r=9.35001864e-01 (|T^5| = 5.69490900e+01) ==> Suspected discontinuity encountered at r=9.45001864e-01 (|T^5| = 4.65647912e+01) ==> Suspected discontinuity encountered at r=9.55001864e-01 (|T^5| = 3.81544090e+01) ==> Suspected discontinuity encountered at r=9.65001864e-01 (|T^5| = 3.13276068e+01) ==> Suspected discontinuity encountered at r=9.75001864e-01 (|T^5| = 2.57743941e+01) ==> Suspected discontinuity encountered at r=9.85001864e-01 (|T^5| = 2.12475076e+01) ==> Suspected discontinuity encountered at r=9.95001864e-01 (|T^5| = 1.75497962e+01) ==> Suspected discontinuity encountered at r=1.00500186e+00 (|T^5| = 1.45230738e+01) ==> Suspected discontinuity encountered at r=1.01500186e+00 (|T^5| = 1.20408730e+01) ==> Suspected discontinuity encountered at r=1.02500186e+00 (|T^5| = 1.00010479e+01) ==> Suspected discontinuity encountered at r=1.03500186e+00 (|T^5| = 8.32178148e+00) ==> Suspected discontinuity encountered at r=1.04500186e+00 (|T^5| = 6.93656011e+00) ==> Suspected discontinuity encountered at r=1.05500186e+00 (|T^5| = 5.79194587e+00) ==> Suspected discontinuity encountered at r=1.06500186e+00 (|T^5| = 4.84434190e+00) ==> Suspected discontinuity encountered at r=1.07500186e+00 (|T^5| = 4.05852855e+00) ==> Suspected discontinuity encountered at r=1.08500186e+00 (|T^5| = 3.40569272e+00) ==> Suspected discontinuity encountered at r=1.09500186e+00 (|T^5| = 2.86245480e+00) ==> Suspected discontinuity encountered at r=1.10500186e+00 (|T^5| = 2.40962587e+00) ==> Suspected discontinuity encountered at r=1.11500186e+00 (|T^5| = 2.03157477e+00) ==> Suspected discontinuity encountered at r=1.12500186e+00 (|T^5| = 1.71540497e+00) ==> Suspected discontinuity encountered at r=1.13500186e+00 (|T^5| = 1.45061332e+00) ==> Suspected discontinuity encountered at r=1.14500186e+00 (|T^5| = 1.22846893e+00) ==> Suspected discontinuity encountered at r=1.15500186e+00 (|T^5| = 1.04183914e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CS.dat") ==> Suspected discontinuity encountered at r=9.25001864e-01 (|T^5| = 1.42781720e+03) ==> Suspected discontinuity encountered at r=9.35001864e-01 (|T^5| = 1.15260054e+03) ==> Suspected discontinuity encountered at r=9.45001864e-01 (|T^5| = 9.32489567e+02) ==> Suspected discontinuity encountered at r=9.55001864e-01 (|T^5| = 7.56169137e+02) ==> Suspected discontinuity encountered at r=9.65001864e-01 (|T^5| = 6.14366317e+02) ==> Suspected discontinuity encountered at r=9.75001864e-01 (|T^5| = 5.00418457e+02) ==> Suspected discontinuity encountered at r=9.85001864e-01 (|T^5| = 4.08276052e+02) ==> Suspected discontinuity encountered at r=9.95001864e-01 (|T^5| = 3.33913018e+02) ==> Suspected discontinuity encountered at r=1.00500186e+00 (|T^5| = 2.73554591e+02) ==> Suspected discontinuity encountered at r=1.01500186e+00 (|T^5| = 2.24606791e+02) ==> Suspected discontinuity encountered at r=1.02500186e+00 (|T^5| = 1.84714013e+02) ==> Suspected discontinuity encountered at r=1.03500186e+00 (|T^5| = 1.52263345e+02) ==> Suspected discontinuity encountered at r=1.04500186e+00 (|T^5| = 1.25685700e+02) ==> Suspected discontinuity encountered at r=1.05500186e+00 (|T^5| = 1.03958929e+02) ==> Suspected discontinuity encountered at r=1.06500186e+00 (|T^5| = 8.61512621e+01) ==> Suspected discontinuity encountered at r=1.07500186e+00 (|T^5| = 7.15037520e+01) ==> Suspected discontinuity encountered at r=1.08500186e+00 (|T^5| = 5.94489712e+01) ==> Suspected discontinuity encountered at r=1.09500186e+00 (|T^5| = 4.95241776e+01) ==> Suspected discontinuity encountered at r=1.10500186e+00 (|T^5| = 4.13012911e+01) ==> Suspected discontinuity encountered at r=1.11500186e+00 (|T^5| = 3.45258139e+01) ==> Suspected discontinuity encountered at r=1.12500186e+00 (|T^5| = 2.88878967e+01) ==> Suspected discontinuity encountered at r=1.13500186e+00 (|T^5| = 2.42141654e+01) ==> Suspected discontinuity encountered at r=1.14500186e+00 (|T^5| = 2.03346564e+01) ==> Suspected discontinuity encountered at r=1.15500186e+00 (|T^5| = 1.70912069e+01) ==> Suspected discontinuity encountered at r=1.16500186e+00 (|T^5| = 1.43963874e+01) ==> Suspected discontinuity encountered at r=1.17500186e+00 (|T^5| = 1.21372785e+01) ==> Suspected discontinuity encountered at r=1.18500186e+00 (|T^5| = 1.02520481e+01) ==> Suspected discontinuity encountered at r=1.19500186e+00 (|T^5| = 8.66772742e+00) ==> Suspected discontinuity encountered at r=1.20500186e+00 (|T^5| = 7.34244552e+00) ==> Suspected discontinuity encountered at r=1.21500186e+00 (|T^5| = 6.22535675e+00) ==> Suspected discontinuity encountered at r=1.22500186e+00 (|T^5| = 5.28594934e+00) ==> Suspected discontinuity encountered at r=1.23500186e+00 (|T^5| = 4.49562696e+00) ==> Suspected discontinuity encountered at r=1.24500186e+00 (|T^5| = 3.82607805e+00) ==> Suspected discontinuity encountered at r=1.25500186e+00 (|T^5| = 3.26213940e+00) ==> Suspected discontinuity encountered at r=1.26500186e+00 (|T^5| = 2.78568401e+00) ==> Suspected discontinuity encountered at r=1.27500186e+00 (|T^5| = 2.37780455e+00) ==> Suspected discontinuity encountered at r=1.28500186e+00 (|T^5| = 2.03651534e+00) ==> Suspected discontinuity encountered at r=1.29500186e+00 (|T^5| = 1.74479673e+00) ==> Suspected discontinuity encountered at r=1.30500186e+00 (|T^5| = 1.49443912e+00) ==> Suspected discontinuity encountered at r=1.31500186e+00 (|T^5| = 1.28569161e+00) ==> Suspected discontinuity encountered at r=1.32500186e+00 (|T^5| = 1.10297390e+00) ----------------------------------------------------------------------------------------------------- DIMER C--Sb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.15000309e+00 -4.43085771e+00 31 62 none Cutoff separation: 7.66172500e+00 -2.01167208e-14 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -2.01167208e-14 yes 1st-Deriv 3.39023460e-03 ** NO ** 2nd-Deriv -3.09613107e-03 ** NO ** 3rd-Deriv 3.23062850e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.07500,7.66172] at 659 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CSb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CSb.dat") ==> Suspected discontinuity encountered at r=1.09500155e+00 (|T^5| = 1.16107950e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CSb.dat") ==> Suspected discontinuity encountered at r=1.09500155e+00 (|T^5| = 1.90199256e+01) ==> Suspected discontinuity encountered at r=1.10500155e+00 (|T^5| = 1.60126698e+01) ==> Suspected discontinuity encountered at r=1.11500155e+00 (|T^5| = 1.35014740e+01) ==> Suspected discontinuity encountered at r=1.12500155e+00 (|T^5| = 1.14015702e+01) ==> Suspected discontinuity encountered at r=1.13500155e+00 (|T^5| = 9.64249102e+00) ==> Suspected discontinuity encountered at r=1.14500155e+00 (|T^5| = 8.16678494e+00) ==> Suspected discontinuity encountered at r=1.15500155e+00 (|T^5| = 6.92687475e+00) ==> Suspected discontinuity encountered at r=1.16500155e+00 (|T^5| = 5.88346969e+00) ==> Suspected discontinuity encountered at r=1.17500155e+00 (|T^5| = 5.00425388e+00) ==> Suspected discontinuity encountered at r=1.18500155e+00 (|T^5| = 4.26214107e+00) ==> Suspected discontinuity encountered at r=1.19500155e+00 (|T^5| = 3.63503235e+00) ==> Suspected discontinuity encountered at r=1.20500155e+00 (|T^5| = 3.10423517e+00) ==> Suspected discontinuity encountered at r=1.21500155e+00 (|T^5| = 2.65441001e+00) ==> Suspected discontinuity encountered at r=1.22500155e+00 (|T^5| = 2.27265991e+00) ==> Suspected discontinuity encountered at r=1.23500155e+00 (|T^5| = 1.94823815e+00) ==> Suspected discontinuity encountered at r=1.24500155e+00 (|T^5| = 1.67221591e+00) ==> Suspected discontinuity encountered at r=1.25500155e+00 (|T^5| = 1.43703111e+00) ==> Suspected discontinuity encountered at r=1.26500155e+00 (|T^5| = 1.23639400e+00) ==> Suspected discontinuity encountered at r=1.27500155e+00 (|T^5| = 1.06503338e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CSb.dat") ==> Suspected discontinuity encountered at r=1.09500155e+00 (|T^5| = 3.28873836e+02) ==> Suspected discontinuity encountered at r=1.10500155e+00 (|T^5| = 2.74358860e+02) ==> Suspected discontinuity encountered at r=1.11500155e+00 (|T^5| = 2.29252996e+02) ==> Suspected discontinuity encountered at r=1.12500155e+00 (|T^5| = 1.91928029e+02) ==> Suspected discontinuity encountered at r=1.13500155e+00 (|T^5| = 1.60869614e+02) ==> Suspected discontinuity encountered at r=1.14500155e+00 (|T^5| = 1.35055397e+02) ==> Suspected discontinuity encountered at r=1.15500155e+00 (|T^5| = 1.13579997e+02) ==> Suspected discontinuity encountered at r=1.16500155e+00 (|T^5| = 9.56588651e+01) ==> Suspected discontinuity encountered at r=1.17500155e+00 (|T^5| = 8.06366964e+01) ==> Suspected discontinuity encountered at r=1.18500155e+00 (|T^5| = 6.81446843e+01) ==> Suspected discontinuity encountered at r=1.19500155e+00 (|T^5| = 5.76033758e+01) ==> Suspected discontinuity encountered at r=1.20500155e+00 (|T^5| = 4.88076408e+01) ==> Suspected discontinuity encountered at r=1.21500155e+00 (|T^5| = 4.13785788e+01) ==> Suspected discontinuity encountered at r=1.22500155e+00 (|T^5| = 3.51506347e+01) ==> Suspected discontinuity encountered at r=1.23500155e+00 (|T^5| = 2.98800637e+01) ==> Suspected discontinuity encountered at r=1.24500155e+00 (|T^5| = 2.54519045e+01) ==> Suspected discontinuity encountered at r=1.25500155e+00 (|T^5| = 2.16973499e+01) ==> Suspected discontinuity encountered at r=1.26500155e+00 (|T^5| = 1.85144307e+01) ==> Suspected discontinuity encountered at r=1.27500155e+00 (|T^5| = 1.58278390e+01) ==> Suspected discontinuity encountered at r=1.28500155e+00 (|T^5| = 1.35537970e+01) ==> Suspected discontinuity encountered at r=1.29500155e+00 (|T^5| = 1.15945633e+01) ==> Suspected discontinuity encountered at r=1.30500155e+00 (|T^5| = 9.96108520e+00) ==> Suspected discontinuity encountered at r=1.31500155e+00 (|T^5| = 8.54409020e+00) ==> Suspected discontinuity encountered at r=1.32500155e+00 (|T^5| = 7.35299784e+00) ==> Suspected discontinuity encountered at r=1.33500155e+00 (|T^5| = 6.32429872e+00) ==> Suspected discontinuity encountered at r=1.34500155e+00 (|T^5| = 5.45043177e+00) ==> Suspected discontinuity encountered at r=1.35500155e+00 (|T^5| = 4.70619088e+00) ==> Suspected discontinuity encountered at r=1.36500155e+00 (|T^5| = 4.05409502e+00) ==> Suspected discontinuity encountered at r=1.37500155e+00 (|T^5| = 3.51708766e+00) ==> Suspected discontinuity encountered at r=1.38500155e+00 (|T^5| = 3.03315359e+00) ==> Suspected discontinuity encountered at r=1.39500155e+00 (|T^5| = 2.63348718e+00) ==> Suspected discontinuity encountered at r=1.40500155e+00 (|T^5| = 2.28257228e+00) ==> Suspected discontinuity encountered at r=1.41500155e+00 (|T^5| = 1.98028284e+00) ==> Suspected discontinuity encountered at r=1.42500155e+00 (|T^5| = 1.72058519e+00) ==> Suspected discontinuity encountered at r=1.43500155e+00 (|T^5| = 1.49803809e+00) ==> Suspected discontinuity encountered at r=1.44500155e+00 (|T^5| = 1.30306009e+00) ==> Suspected discontinuity encountered at r=1.45500155e+00 (|T^5| = 1.13504200e+00) ----------------------------------------------------------------------------------------------------- DIMER C--Sc ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.46000466e+00 -3.23949039e+00 32 64 none Cutoff separation: 8.76643001e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.16633688e-03 ** NO ** 2nd-Deriv -1.72913291e-03 ** NO ** 3rd-Deriv 1.57595746e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.23000,8.76643] at 754 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CSc.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CSc.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CSc.dat") ==> Suspected discontinuity encountered at r=1.25000233e+00 (|T^5| = 5.71122412e+00) ==> Suspected discontinuity encountered at r=1.26000233e+00 (|T^5| = 4.91127927e+00) ==> Suspected discontinuity encountered at r=1.27000233e+00 (|T^5| = 4.22822328e+00) ==> Suspected discontinuity encountered at r=1.28000233e+00 (|T^5| = 3.64458689e+00) ==> Suspected discontinuity encountered at r=1.29000233e+00 (|T^5| = 3.14503389e+00) ==> Suspected discontinuity encountered at r=1.30000233e+00 (|T^5| = 2.71703630e+00) ==> Suspected discontinuity encountered at r=1.31000233e+00 (|T^5| = 2.34995241e+00) ==> Suspected discontinuity encountered at r=1.32000233e+00 (|T^5| = 2.03463575e+00) ==> Suspected discontinuity encountered at r=1.33000233e+00 (|T^5| = 1.76359208e+00) ==> Suspected discontinuity encountered at r=1.34000233e+00 (|T^5| = 1.53021938e+00) ==> Suspected discontinuity encountered at r=1.35000233e+00 (|T^5| = 1.32920210e+00) ==> Suspected discontinuity encountered at r=1.36000233e+00 (|T^5| = 1.15570977e+00) ==> Suspected discontinuity encountered at r=1.37000233e+00 (|T^5| = 1.00594131e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CSc.dat") ==> Suspected discontinuity encountered at r=1.25000233e+00 (|T^5| = 8.65613137e+01) ==> Suspected discontinuity encountered at r=1.26000233e+00 (|T^5| = 7.38024364e+01) ==> Suspected discontinuity encountered at r=1.27000233e+00 (|T^5| = 6.30607557e+01) ==> Suspected discontinuity encountered at r=1.28000233e+00 (|T^5| = 5.39676359e+01) ==> Suspected discontinuity encountered at r=1.29000233e+00 (|T^5| = 4.61469751e+01) ==> Suspected discontinuity encountered at r=1.30000233e+00 (|T^5| = 3.96072573e+01) ==> Suspected discontinuity encountered at r=1.31000233e+00 (|T^5| = 3.39881595e+01) ==> Suspected discontinuity encountered at r=1.32000233e+00 (|T^5| = 2.91857464e+01) ==> Suspected discontinuity encountered at r=1.33000233e+00 (|T^5| = 2.51442941e+01) ==> Suspected discontinuity encountered at r=1.34000233e+00 (|T^5| = 2.16144926e+01) ==> Suspected discontinuity encountered at r=1.35000233e+00 (|T^5| = 1.86678381e+01) ==> Suspected discontinuity encountered at r=1.36000233e+00 (|T^5| = 1.61052722e+01) ==> Suspected discontinuity encountered at r=1.37000233e+00 (|T^5| = 1.38913233e+01) ==> Suspected discontinuity encountered at r=1.38000233e+00 (|T^5| = 1.20669007e+01) ==> Suspected discontinuity encountered at r=1.39000233e+00 (|T^5| = 1.03930175e+01) ==> Suspected discontinuity encountered at r=1.40000233e+00 (|T^5| = 9.04806554e+00) ==> Suspected discontinuity encountered at r=1.41000233e+00 (|T^5| = 7.83019714e+00) ==> Suspected discontinuity encountered at r=1.42000233e+00 (|T^5| = 6.81189017e+00) ==> Suspected discontinuity encountered at r=1.43000233e+00 (|T^5| = 5.91305130e+00) ==> Suspected discontinuity encountered at r=1.44000233e+00 (|T^5| = 5.15068543e+00) ==> Suspected discontinuity encountered at r=1.45000233e+00 (|T^5| = 4.48939959e+00) ==> Suspected discontinuity encountered at r=1.46000233e+00 (|T^5| = 3.90417559e+00) ==> Suspected discontinuity encountered at r=1.47000233e+00 (|T^5| = 3.41861377e+00) ==> Suspected discontinuity encountered at r=1.48000233e+00 (|T^5| = 2.97947199e+00) ==> Suspected discontinuity encountered at r=1.49000233e+00 (|T^5| = 2.60675393e+00) ==> Suspected discontinuity encountered at r=1.50000233e+00 (|T^5| = 2.27911902e+00) ==> Suspected discontinuity encountered at r=1.51000233e+00 (|T^5| = 2.00115098e+00) ==> Suspected discontinuity encountered at r=1.52000233e+00 (|T^5| = 1.74660633e+00) ==> Suspected discontinuity encountered at r=1.53000233e+00 (|T^5| = 1.54110925e+00) ==> Suspected discontinuity encountered at r=1.54000233e+00 (|T^5| = 1.34413140e+00) ==> Suspected discontinuity encountered at r=1.55000233e+00 (|T^5| = 1.19082695e+00) ==> Suspected discontinuity encountered at r=1.56000233e+00 (|T^5| = 1.03869575e+00) ----------------------------------------------------------------------------------------------------- DIMER C--Se ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.96000394e+00 -4.64004637e+00 32 64 none Cutoff separation: 6.98464500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.89445663e-03 ** NO ** 2nd-Deriv -3.90158994e-03 ** NO ** 3rd-Deriv 4.46419995e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [0.98000,6.98465] at 601 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CSe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CSe.dat") ==> Suspected discontinuity encountered at r=1.00000197e+00 (|T^5| = 2.03839874e+00) ==> Suspected discontinuity encountered at r=1.01000197e+00 (|T^5| = 1.70526944e+00) ==> Suspected discontinuity encountered at r=1.02000197e+00 (|T^5| = 1.42907709e+00) ==> Suspected discontinuity encountered at r=1.03000197e+00 (|T^5| = 1.19967106e+00) ==> Suspected discontinuity encountered at r=1.04000197e+00 (|T^5| = 1.00878397e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CSe.dat") ==> Suspected discontinuity encountered at r=1.00000197e+00 (|T^5| = 3.65527928e+01) ==> Suspected discontinuity encountered at r=1.01000197e+00 (|T^5| = 3.02781682e+01) ==> Suspected discontinuity encountered at r=1.02000197e+00 (|T^5| = 2.51270624e+01) ==> Suspected discontinuity encountered at r=1.03000197e+00 (|T^5| = 2.08899461e+01) ==> Suspected discontinuity encountered at r=1.04000197e+00 (|T^5| = 1.73983023e+01) ==> Suspected discontinuity encountered at r=1.05000197e+00 (|T^5| = 1.45154424e+01) ==> Suspected discontinuity encountered at r=1.06000197e+00 (|T^5| = 1.21309916e+01) ==> Suspected discontinuity encountered at r=1.07000197e+00 (|T^5| = 1.01552123e+01) ==> Suspected discontinuity encountered at r=1.08000197e+00 (|T^5| = 8.51525844e+00) ==> Suspected discontinuity encountered at r=1.09000197e+00 (|T^5| = 7.15161847e+00) ==> Suspected discontinuity encountered at r=1.10000197e+00 (|T^5| = 6.01593153e+00) ==> Suspected discontinuity encountered at r=1.11000197e+00 (|T^5| = 5.06842601e+00) ==> Suspected discontinuity encountered at r=1.12000197e+00 (|T^5| = 4.27669981e+00) ==> Suspected discontinuity encountered at r=1.13000197e+00 (|T^5| = 3.61406455e+00) ==> Suspected discontinuity encountered at r=1.14000197e+00 (|T^5| = 3.05859400e+00) ==> Suspected discontinuity encountered at r=1.15000197e+00 (|T^5| = 2.59225400e+00) ==> Suspected discontinuity encountered at r=1.16000197e+00 (|T^5| = 2.20013817e+00) ==> Suspected discontinuity encountered at r=1.17000197e+00 (|T^5| = 1.86995301e+00) ==> Suspected discontinuity encountered at r=1.18000197e+00 (|T^5| = 1.59149674e+00) ==> Suspected discontinuity encountered at r=1.19000197e+00 (|T^5| = 1.35634779e+00) ==> Suspected discontinuity encountered at r=1.20000197e+00 (|T^5| = 1.15746570e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CSe.dat") ==> Suspected discontinuity encountered at r=1.00000197e+00 (|T^5| = 6.91840955e+02) ==> Suspected discontinuity encountered at r=1.01000197e+00 (|T^5| = 5.67484550e+02) ==> Suspected discontinuity encountered at r=1.02000197e+00 (|T^5| = 4.66220488e+02) ==> Suspected discontinuity encountered at r=1.03000197e+00 (|T^5| = 3.84008593e+02) ==> Suspected discontinuity encountered at r=1.04000197e+00 (|T^5| = 3.16665546e+02) ==> Suspected discontinuity encountered at r=1.05000197e+00 (|T^5| = 2.61721936e+02) ==> Suspected discontinuity encountered at r=1.06000197e+00 (|T^5| = 2.16686104e+02) ==> Suspected discontinuity encountered at r=1.07000197e+00 (|T^5| = 1.79689814e+02) ==> Suspected discontinuity encountered at r=1.08000197e+00 (|T^5| = 1.49298028e+02) ==> Suspected discontinuity encountered at r=1.09000197e+00 (|T^5| = 1.24245276e+02) ==> Suspected discontinuity encountered at r=1.10000197e+00 (|T^5| = 1.03560313e+02) ==> Suspected discontinuity encountered at r=1.11000197e+00 (|T^5| = 8.64805079e+01) ==> Suspected discontinuity encountered at r=1.12000197e+00 (|T^5| = 7.23179549e+01) ==> Suspected discontinuity encountered at r=1.13000197e+00 (|T^5| = 6.05728500e+01) ==> Suspected discontinuity encountered at r=1.14000197e+00 (|T^5| = 5.08234242e+01) ==> Suspected discontinuity encountered at r=1.15000197e+00 (|T^5| = 4.26998020e+01) ==> Suspected discontinuity encountered at r=1.16000197e+00 (|T^5| = 3.59271432e+01) ==> Suspected discontinuity encountered at r=1.17000197e+00 (|T^5| = 3.02784210e+01) ==> Suspected discontinuity encountered at r=1.18000197e+00 (|T^5| = 2.55602831e+01) ==> Suspected discontinuity encountered at r=1.19000197e+00 (|T^5| = 2.15846149e+01) ==> Suspected discontinuity encountered at r=1.20000197e+00 (|T^5| = 1.82854507e+01) ==> Suspected discontinuity encountered at r=1.21000197e+00 (|T^5| = 1.54880830e+01) ==> Suspected discontinuity encountered at r=1.22000197e+00 (|T^5| = 1.31417805e+01) ==> Suspected discontinuity encountered at r=1.23000197e+00 (|T^5| = 1.11743647e+01) ==> Suspected discontinuity encountered at r=1.24000197e+00 (|T^5| = 9.49921623e+00) ==> Suspected discontinuity encountered at r=1.25000197e+00 (|T^5| = 8.10201038e+00) ==> Suspected discontinuity encountered at r=1.26000197e+00 (|T^5| = 6.90535476e+00) ==> Suspected discontinuity encountered at r=1.27000197e+00 (|T^5| = 5.89941290e+00) ==> Suspected discontinuity encountered at r=1.28000197e+00 (|T^5| = 5.04762204e+00) ==> Suspected discontinuity encountered at r=1.29000197e+00 (|T^5| = 4.31729363e+00) ==> Suspected discontinuity encountered at r=1.30000197e+00 (|T^5| = 3.70322696e+00) ==> Suspected discontinuity encountered at r=1.31000197e+00 (|T^5| = 3.18065684e+00) ==> Suspected discontinuity encountered at r=1.32000197e+00 (|T^5| = 2.72753521e+00) ==> Suspected discontinuity encountered at r=1.33000197e+00 (|T^5| = 2.35060148e+00) ==> Suspected discontinuity encountered at r=1.34000197e+00 (|T^5| = 2.02178263e+00) ==> Suspected discontinuity encountered at r=1.35000197e+00 (|T^5| = 1.74461545e+00) ==> Suspected discontinuity encountered at r=1.36000197e+00 (|T^5| = 1.50458060e+00) ==> Suspected discontinuity encountered at r=1.37000197e+00 (|T^5| = 1.30017944e+00) ==> Suspected discontinuity encountered at r=1.38000197e+00 (|T^5| = 1.12422456e+00) ----------------------------------------------------------------------------------------------------- DIMER C--Sg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.19000203e+00 -6.26665645e+00 31 62 none Cutoff separation: 7.80428001e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 4.70723762e-03 ** NO ** 2nd-Deriv -4.22051198e-03 ** NO ** 3rd-Deriv 4.32000727e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.09500,7.80428] at 671 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CSg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CSg.dat") ==> Suspected discontinuity encountered at r=1.11500102e+00 (|T^5| = 1.48092520e+00) ==> Suspected discontinuity encountered at r=1.12500102e+00 (|T^5| = 1.26174039e+00) ==> Suspected discontinuity encountered at r=1.13500102e+00 (|T^5| = 1.07651188e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CSg.dat") ==> Suspected discontinuity encountered at r=1.11500102e+00 (|T^5| = 2.38257538e+01) ==> Suspected discontinuity encountered at r=1.12500102e+00 (|T^5| = 2.01199861e+01) ==> Suspected discontinuity encountered at r=1.13500102e+00 (|T^5| = 1.70159522e+01) ==> Suspected discontinuity encountered at r=1.14500102e+00 (|T^5| = 1.44119531e+01) ==> Suspected discontinuity encountered at r=1.15500102e+00 (|T^5| = 1.22238337e+01) ==> Suspected discontinuity encountered at r=1.16500102e+00 (|T^5| = 1.03827545e+01) ==> Suspected discontinuity encountered at r=1.17500102e+00 (|T^5| = 8.83109866e+00) ==> Suspected discontinuity encountered at r=1.18500102e+00 (|T^5| = 7.52164093e+00) ==> Suspected discontinuity encountered at r=1.19500102e+00 (|T^5| = 6.41491715e+00) ==> Suspected discontinuity encountered at r=1.20500102e+00 (|T^5| = 5.47829283e+00) ==> Suspected discontinuity encountered at r=1.21500102e+00 (|T^5| = 4.68445948e+00) ==> Suspected discontinuity encountered at r=1.22500102e+00 (|T^5| = 4.01078887e+00) ==> Suspected discontinuity encountered at r=1.23500102e+00 (|T^5| = 3.43829894e+00) ==> Suspected discontinuity encountered at r=1.24500102e+00 (|T^5| = 2.95118662e+00) ==> Suspected discontinuity encountered at r=1.25500102e+00 (|T^5| = 2.53613446e+00) ==> Suspected discontinuity encountered at r=1.26500102e+00 (|T^5| = 2.18208227e+00) ==> Suspected discontinuity encountered at r=1.27500102e+00 (|T^5| = 1.87966316e+00) ==> Suspected discontinuity encountered at r=1.28500102e+00 (|T^5| = 1.62103061e+00) ==> Suspected discontinuity encountered at r=1.29500102e+00 (|T^5| = 1.39957092e+00) ==> Suspected discontinuity encountered at r=1.30500102e+00 (|T^5| = 1.20974316e+00) ==> Suspected discontinuity encountered at r=1.31500102e+00 (|T^5| = 1.04679430e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CSg.dat") ==> Suspected discontinuity encountered at r=1.11500102e+00 (|T^5| = 4.04604776e+02) ==> Suspected discontinuity encountered at r=1.12500102e+00 (|T^5| = 3.38595744e+02) ==> Suspected discontinuity encountered at r=1.13500102e+00 (|T^5| = 2.83930453e+02) ==> Suspected discontinuity encountered at r=1.14500102e+00 (|T^5| = 2.38280543e+02) ==> Suspected discontinuity encountered at r=1.15500102e+00 (|T^5| = 2.00491947e+02) ==> Suspected discontinuity encountered at r=1.16500102e+00 (|T^5| = 1.68713377e+02) ==> Suspected discontinuity encountered at r=1.17500102e+00 (|T^5| = 1.42370958e+02) ==> Suspected discontinuity encountered at r=1.18500102e+00 (|T^5| = 1.20227929e+02) ==> Suspected discontinuity encountered at r=1.19500102e+00 (|T^5| = 1.01635284e+02) ==> Suspected discontinuity encountered at r=1.20500102e+00 (|T^5| = 8.61553514e+01) ==> Suspected discontinuity encountered at r=1.21500102e+00 (|T^5| = 7.30045561e+01) ==> Suspected discontinuity encountered at r=1.22500102e+00 (|T^5| = 6.20280864e+01) ==> Suspected discontinuity encountered at r=1.23500102e+00 (|T^5| = 5.27438787e+01) ==> Suspected discontinuity encountered at r=1.24500102e+00 (|T^5| = 4.49092245e+01) ==> Suspected discontinuity encountered at r=1.25500102e+00 (|T^5| = 3.82782879e+01) ==> Suspected discontinuity encountered at r=1.26500102e+00 (|T^5| = 3.26933110e+01) ==> Suspected discontinuity encountered at r=1.27500102e+00 (|T^5| = 2.79183158e+01) ==> Suspected discontinuity encountered at r=1.28500102e+00 (|T^5| = 2.39277001e+01) ==> Suspected discontinuity encountered at r=1.29500102e+00 (|T^5| = 2.04511940e+01) ==> Suspected discontinuity encountered at r=1.30500102e+00 (|T^5| = 1.75903320e+01) ==> Suspected discontinuity encountered at r=1.31500102e+00 (|T^5| = 1.50758642e+01) ==> Suspected discontinuity encountered at r=1.32500102e+00 (|T^5| = 1.29708281e+01) ==> Suspected discontinuity encountered at r=1.33500102e+00 (|T^5| = 1.11714688e+01) ==> Suspected discontinuity encountered at r=1.34500102e+00 (|T^5| = 9.60954927e+00) ==> Suspected discontinuity encountered at r=1.35500102e+00 (|T^5| = 8.31195876e+00) ==> Suspected discontinuity encountered at r=1.36500102e+00 (|T^5| = 7.15288708e+00) ==> Suspected discontinuity encountered at r=1.37500102e+00 (|T^5| = 6.20802830e+00) ==> Suspected discontinuity encountered at r=1.38500102e+00 (|T^5| = 5.35206139e+00) ==> Suspected discontinuity encountered at r=1.39500102e+00 (|T^5| = 4.65111398e+00) ==> Suspected discontinuity encountered at r=1.40500102e+00 (|T^5| = 4.02520147e+00) ==> Suspected discontinuity encountered at r=1.41500102e+00 (|T^5| = 3.49694810e+00) ==> Suspected discontinuity encountered at r=1.42500102e+00 (|T^5| = 3.03543995e+00) ==> Suspected discontinuity encountered at r=1.43500102e+00 (|T^5| = 2.64646060e+00) ==> Suspected discontinuity encountered at r=1.44500102e+00 (|T^5| = 2.29877113e+00) ==> Suspected discontinuity encountered at r=1.45500102e+00 (|T^5| = 2.00309445e+00) ==> Suspected discontinuity encountered at r=1.46500102e+00 (|T^5| = 1.74892277e+00) ==> Suspected discontinuity encountered at r=1.47500102e+00 (|T^5| = 1.52894393e+00) ==> Suspected discontinuity encountered at r=1.48500102e+00 (|T^5| = 1.33035047e+00) ==> Suspected discontinuity encountered at r=1.49500102e+00 (|T^5| = 1.16885812e+00) ==> Suspected discontinuity encountered at r=1.50500102e+00 (|T^5| = 1.02061791e+00) ----------------------------------------------------------------------------------------------------- DIMER C--Si ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.87000493e+00 -4.49214882e+00 30 60 none Cutoff separation: 6.66392000e+00 -1.86598514e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.86598514e-11 yes 1st-Deriv 3.95180577e-03 ** NO ** 2nd-Deriv -4.14936808e-03 ** NO ** 3rd-Deriv 4.97790307e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [0.93500,6.66392] at 573 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CSi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CSi.dat") ==> Suspected discontinuity encountered at r=9.55002467e-01 (|T^5| = 2.56239089e+00) ==> Suspected discontinuity encountered at r=9.65002467e-01 (|T^5| = 2.12583255e+00) ==> Suspected discontinuity encountered at r=9.75002467e-01 (|T^5| = 1.76702906e+00) ==> Suspected discontinuity encountered at r=9.85002467e-01 (|T^5| = 1.47154067e+00) ==> Suspected discontinuity encountered at r=9.95002467e-01 (|T^5| = 1.22771692e+00) ==> Suspected discontinuity encountered at r=1.00500247e+00 (|T^5| = 1.02613755e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CSi.dat") ==> Suspected discontinuity encountered at r=9.55002467e-01 (|T^5| = 4.81065872e+01) ==> Suspected discontinuity encountered at r=9.65002467e-01 (|T^5| = 3.94995823e+01) ==> Suspected discontinuity encountered at r=9.75002467e-01 (|T^5| = 3.24981665e+01) ==> Suspected discontinuity encountered at r=9.85002467e-01 (|T^5| = 2.67908529e+01) ==> Suspected discontinuity encountered at r=9.95002467e-01 (|T^5| = 2.21285876e+01) ==> Suspected discontinuity encountered at r=1.00500247e+00 (|T^5| = 1.83126428e+01) ==> Suspected discontinuity encountered at r=1.01500247e+00 (|T^5| = 1.51828566e+01) ==> Suspected discontinuity encountered at r=1.02500247e+00 (|T^5| = 1.26110741e+01) ==> Suspected discontinuity encountered at r=1.03500247e+00 (|T^5| = 1.04936803e+01) ==> Suspected discontinuity encountered at r=1.04500247e+00 (|T^5| = 8.74714215e+00) ==> Suspected discontinuity encountered at r=1.05500247e+00 (|T^5| = 7.30387122e+00) ==> Suspected discontinuity encountered at r=1.06500247e+00 (|T^5| = 6.10906606e+00) ==> Suspected discontinuity encountered at r=1.07500247e+00 (|T^5| = 5.11817143e+00) ==> Suspected discontinuity encountered at r=1.08500247e+00 (|T^5| = 4.29502317e+00) ==> Suspected discontinuity encountered at r=1.09500247e+00 (|T^5| = 3.60998350e+00) ==> Suspected discontinuity encountered at r=1.10500247e+00 (|T^5| = 3.03900083e+00) ==> Suspected discontinuity encountered at r=1.11500247e+00 (|T^5| = 2.56225197e+00) ==> Suspected discontinuity encountered at r=1.12500247e+00 (|T^5| = 2.16356617e+00) ==> Suspected discontinuity encountered at r=1.13500247e+00 (|T^5| = 1.82964300e+00) ==> Suspected discontinuity encountered at r=1.14500247e+00 (|T^5| = 1.54950021e+00) ==> Suspected discontinuity encountered at r=1.15500247e+00 (|T^5| = 1.31414549e+00) ==> Suspected discontinuity encountered at r=1.16500247e+00 (|T^5| = 1.11610234e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CSi.dat") ==> Suspected discontinuity encountered at r=9.55002467e-01 (|T^5| = 9.53288939e+02) ==> Suspected discontinuity encountered at r=9.65002467e-01 (|T^5| = 7.74641259e+02) ==> Suspected discontinuity encountered at r=9.75002467e-01 (|T^5| = 6.30855349e+02) ==> Suspected discontinuity encountered at r=9.85002467e-01 (|T^5| = 5.14804634e+02) ==> Suspected discontinuity encountered at r=9.95002467e-01 (|T^5| = 4.20973256e+02) ==> Suspected discontinuity encountered at r=1.00500247e+00 (|T^5| = 3.44909448e+02) ==> Suspected discontinuity encountered at r=1.01500247e+00 (|T^5| = 2.83176811e+02) ==> Suspected discontinuity encountered at r=1.02500247e+00 (|T^5| = 2.32932049e+02) ==> Suspected discontinuity encountered at r=1.03500247e+00 (|T^5| = 1.91954411e+02) ==> Suspected discontinuity encountered at r=1.04500247e+00 (|T^5| = 1.58474201e+02) ==> Suspected discontinuity encountered at r=1.05500247e+00 (|T^5| = 1.31105779e+02) ==> Suspected discontinuity encountered at r=1.06500247e+00 (|T^5| = 1.08606605e+02) ==> Suspected discontinuity encountered at r=1.07500247e+00 (|T^5| = 9.01697791e+01) ==> Suspected discontinuity encountered at r=1.08500247e+00 (|T^5| = 7.49632185e+01) ==> Suspected discontinuity encountered at r=1.09500247e+00 (|T^5| = 6.24510073e+01) ==> Suspected discontinuity encountered at r=1.10500247e+00 (|T^5| = 5.20751104e+01) ==> Suspected discontinuity encountered at r=1.11500247e+00 (|T^5| = 4.35421803e+01) ==> Suspected discontinuity encountered at r=1.12500247e+00 (|T^5| = 3.64246954e+01) ==> Suspected discontinuity encountered at r=1.13500247e+00 (|T^5| = 3.05428483e+01) ==> Suspected discontinuity encountered at r=1.14500247e+00 (|T^5| = 2.56339533e+01) ==> Suspected discontinuity encountered at r=1.15500247e+00 (|T^5| = 2.15643082e+01) ==> Suspected discontinuity encountered at r=1.16500247e+00 (|T^5| = 1.81491361e+01) ==> Suspected discontinuity encountered at r=1.17500247e+00 (|T^5| = 1.53099449e+01) ==> Suspected discontinuity encountered at r=1.18500247e+00 (|T^5| = 1.29294289e+01) ==> Suspected discontinuity encountered at r=1.19500247e+00 (|T^5| = 1.09328883e+01) ==> Suspected discontinuity encountered at r=1.20500247e+00 (|T^5| = 9.25902757e+00) ==> Suspected discontinuity encountered at r=1.21500247e+00 (|T^5| = 7.85414442e+00) ==> Suspected discontinuity encountered at r=1.22500247e+00 (|T^5| = 6.66557955e+00) ==> Suspected discontinuity encountered at r=1.23500247e+00 (|T^5| = 5.67221675e+00) ==> Suspected discontinuity encountered at r=1.24500247e+00 (|T^5| = 4.82554303e+00) ==> Suspected discontinuity encountered at r=1.25500247e+00 (|T^5| = 4.11565458e+00) ==> Suspected discontinuity encountered at r=1.26500247e+00 (|T^5| = 3.51319639e+00) ==> Suspected discontinuity encountered at r=1.27500247e+00 (|T^5| = 3.00016320e+00) ==> Suspected discontinuity encountered at r=1.28500247e+00 (|T^5| = 2.57048636e+00) ==> Suspected discontinuity encountered at r=1.29500247e+00 (|T^5| = 2.19841506e+00) ==> Suspected discontinuity encountered at r=1.30500247e+00 (|T^5| = 1.88906558e+00) ==> Suspected discontinuity encountered at r=1.31500247e+00 (|T^5| = 1.61888414e+00) ==> Suspected discontinuity encountered at r=1.32500247e+00 (|T^5| = 1.39438938e+00) ==> Suspected discontinuity encountered at r=1.33500247e+00 (|T^5| = 1.19805656e+00) ==> Suspected discontinuity encountered at r=1.34500247e+00 (|T^5| = 1.03377983e+00) ----------------------------------------------------------------------------------------------------- DIMER C--Sm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.74000282e+00 -1.82011643e+00 32 64 none Cutoff separation: 9.76423000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.09277912e-03 ** NO ** 2nd-Deriv -7.83138721e-04 ** NO ** 3rd-Deriv 6.40904246e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.37000,9.76423] at 840 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CSm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CSm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CSm.dat") ==> Suspected discontinuity encountered at r=1.39000141e+00 (|T^5| = 1.56694083e+00) ==> Suspected discontinuity encountered at r=1.40000141e+00 (|T^5| = 1.36793612e+00) ==> Suspected discontinuity encountered at r=1.41000141e+00 (|T^5| = 1.19538299e+00) ==> Suspected discontinuity encountered at r=1.42000141e+00 (|T^5| = 1.04555844e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CSm.dat") ==> Suspected discontinuity encountered at r=1.39000141e+00 (|T^5| = 2.13552694e+01) ==> Suspected discontinuity encountered at r=1.40000141e+00 (|T^5| = 1.85186496e+01) ==> Suspected discontinuity encountered at r=1.41000141e+00 (|T^5| = 1.60628085e+01) ==> Suspected discontinuity encountered at r=1.42000141e+00 (|T^5| = 1.39476902e+01) ==> Suspected discontinuity encountered at r=1.43000141e+00 (|T^5| = 1.21378717e+01) ==> Suspected discontinuity encountered at r=1.44000141e+00 (|T^5| = 1.05373418e+01) ==> Suspected discontinuity encountered at r=1.45000141e+00 (|T^5| = 9.21475627e+00) ==> Suspected discontinuity encountered at r=1.46000141e+00 (|T^5| = 8.00564938e+00) ==> Suspected discontinuity encountered at r=1.47000141e+00 (|T^5| = 6.99611202e+00) ==> Suspected discontinuity encountered at r=1.48000141e+00 (|T^5| = 6.11904277e+00) ==> Suspected discontinuity encountered at r=1.49000141e+00 (|T^5| = 5.33695541e+00) ==> Suspected discontinuity encountered at r=1.50000141e+00 (|T^5| = 4.67437200e+00) ==> Suspected discontinuity encountered at r=1.51000141e+00 (|T^5| = 4.10453269e+00) ==> Suspected discontinuity encountered at r=1.52000141e+00 (|T^5| = 3.57848820e+00) ==> Suspected discontinuity encountered at r=1.53000141e+00 (|T^5| = 3.16073209e+00) ==> Suspected discontinuity encountered at r=1.54000141e+00 (|T^5| = 2.76025152e+00) ==> Suspected discontinuity encountered at r=1.55000141e+00 (|T^5| = 2.43042970e+00) ==> Suspected discontinuity encountered at r=1.56000141e+00 (|T^5| = 2.14365909e+00) ==> Suspected discontinuity encountered at r=1.57000141e+00 (|T^5| = 1.87795381e+00) ==> Suspected discontinuity encountered at r=1.58000141e+00 (|T^5| = 1.65675228e+00) ==> Suspected discontinuity encountered at r=1.59000141e+00 (|T^5| = 1.46899275e+00) ==> Suspected discontinuity encountered at r=1.60000141e+00 (|T^5| = 1.28357568e+00) ==> Suspected discontinuity encountered at r=1.61000141e+00 (|T^5| = 1.14469487e+00) ==> Suspected discontinuity encountered at r=1.62000141e+00 (|T^5| = 1.00299283e+00) ----------------------------------------------------------------------------------------------------- DIMER C--Sn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.15000309e+00 -3.47593306e+00 31 62 none Cutoff separation: 7.66172500e+00 -1.57803458e-14 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.57803458e-14 yes 1st-Deriv 2.65958180e-03 ** NO ** 2nd-Deriv -2.42886255e-03 ** NO ** 3rd-Deriv 2.53437351e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.07500,7.66172] at 659 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CSn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CSn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CSn.dat") ==> Suspected discontinuity encountered at r=1.09500155e+00 (|T^5| = 1.49208284e+01) ==> Suspected discontinuity encountered at r=1.10500155e+00 (|T^5| = 1.25616568e+01) ==> Suspected discontinuity encountered at r=1.11500155e+00 (|T^5| = 1.05916821e+01) ==> Suspected discontinuity encountered at r=1.12500155e+00 (|T^5| = 8.94434136e+00) ==> Suspected discontinuity encountered at r=1.13500155e+00 (|T^5| = 7.56436596e+00) ==> Suspected discontinuity encountered at r=1.14500155e+00 (|T^5| = 6.40671048e+00) ==> Suspected discontinuity encountered at r=1.15500155e+00 (|T^5| = 5.43401287e+00) ==> Suspected discontinuity encountered at r=1.16500155e+00 (|T^5| = 4.61548446e+00) ==> Suspected discontinuity encountered at r=1.17500155e+00 (|T^5| = 3.92575081e+00) ==> Suspected discontinuity encountered at r=1.18500155e+00 (|T^5| = 3.34358022e+00) ==> Suspected discontinuity encountered at r=1.19500155e+00 (|T^5| = 2.85161862e+00) ==> Suspected discontinuity encountered at r=1.20500155e+00 (|T^5| = 2.43522254e+00) ==> Suspected discontinuity encountered at r=1.21500155e+00 (|T^5| = 2.08233845e+00) ==> Suspected discontinuity encountered at r=1.22500155e+00 (|T^5| = 1.78286352e+00) ==> Suspected discontinuity encountered at r=1.23500155e+00 (|T^5| = 1.52836090e+00) ==> Suspected discontinuity encountered at r=1.24500155e+00 (|T^5| = 1.31182295e+00) ==> Suspected discontinuity encountered at r=1.25500155e+00 (|T^5| = 1.12732998e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CSn.dat") ==> Suspected discontinuity encountered at r=1.09500155e+00 (|T^5| = 2.57998752e+02) ==> Suspected discontinuity encountered at r=1.10500155e+00 (|T^5| = 2.15224163e+02) ==> Suspected discontinuity encountered at r=1.11500155e+00 (|T^5| = 1.79850514e+02) ==> Suspected discontinuity encountered at r=1.12500155e+00 (|T^5| = 1.50560194e+02) ==> Suspected discontinuity encountered at r=1.13500155e+00 (|T^5| = 1.26202410e+02) ==> Suspected discontinuity encountered at r=1.14500155e+00 (|T^5| = 1.05948264e+02) ==> Suspected discontinuity encountered at r=1.15500155e+00 (|T^5| = 8.91000514e+01) ==> Suspected discontinuity encountered at r=1.16500155e+00 (|T^5| = 7.50435084e+01) ==> Suspected discontinuity encountered at r=1.17500155e+00 (|T^5| = 6.32580747e+01) ==> Suspected discontinuity encountered at r=1.18500155e+00 (|T^5| = 5.34612609e+01) ==> Suspected discontinuity encountered at r=1.19500155e+00 (|T^5| = 4.51821821e+01) ==> Suspected discontinuity encountered at r=1.20500155e+00 (|T^5| = 3.82955033e+01) ==> Suspected discontinuity encountered at r=1.21500155e+00 (|T^5| = 3.24570648e+01) ==> Suspected discontinuity encountered at r=1.22500155e+00 (|T^5| = 2.75765429e+01) ==> Suspected discontinuity encountered at r=1.23500155e+00 (|T^5| = 2.34394333e+01) ==> Suspected discontinuity encountered at r=1.24500155e+00 (|T^5| = 1.99682377e+01) ==> Suspected discontinuity encountered at r=1.25500155e+00 (|T^5| = 1.70180536e+01) ==> Suspected discontinuity encountered at r=1.26500155e+00 (|T^5| = 1.45282929e+01) ==> Suspected discontinuity encountered at r=1.27500155e+00 (|T^5| = 1.24133678e+01) ==> Suspected discontinuity encountered at r=1.28500155e+00 (|T^5| = 1.06350704e+01) ==> Suspected discontinuity encountered at r=1.29500155e+00 (|T^5| = 9.09353148e+00) ==> Suspected discontinuity encountered at r=1.30500155e+00 (|T^5| = 7.81632051e+00) ==> Suspected discontinuity encountered at r=1.31500155e+00 (|T^5| = 6.70162016e+00) ==> Suspected discontinuity encountered at r=1.32500155e+00 (|T^5| = 5.76846152e+00) ==> Suspected discontinuity encountered at r=1.33500155e+00 (|T^5| = 4.96125363e+00) ==> Suspected discontinuity encountered at r=1.34500155e+00 (|T^5| = 4.27595517e+00) ==> Suspected discontinuity encountered at r=1.35500155e+00 (|T^5| = 3.69183330e+00) ==> Suspected discontinuity encountered at r=1.36500155e+00 (|T^5| = 3.18059757e+00) ==> Suspected discontinuity encountered at r=1.37500155e+00 (|T^5| = 2.75868101e+00) ==> Suspected discontinuity encountered at r=1.38500155e+00 (|T^5| = 2.37951557e+00) ==> Suspected discontinuity encountered at r=1.39500155e+00 (|T^5| = 2.06638294e+00) ==> Suspected discontinuity encountered at r=1.40500155e+00 (|T^5| = 1.79013459e+00) ==> Suspected discontinuity encountered at r=1.41500155e+00 (|T^5| = 1.55381466e+00) ==> Suspected discontinuity encountered at r=1.42500155e+00 (|T^5| = 1.34953420e+00) ==> Suspected discontinuity encountered at r=1.43500155e+00 (|T^5| = 1.17531419e+00) ==> Suspected discontinuity encountered at r=1.44500155e+00 (|T^5| = 1.02226474e+00) ----------------------------------------------------------------------------------------------------- DIMER C--Sr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.71000502e+00 -9.22692629e-01 32 64 none Cutoff separation: 9.65733000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 5.60107500e-04 ** NO ** 2nd-Deriv -4.05824420e-04 ** NO ** 3rd-Deriv 3.35868838e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.35500,9.65733] at 831 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CSr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CSr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CSr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CSr.dat") ==> Suspected discontinuity encountered at r=1.37500251e+00 (|T^5| = 1.17745189e+01) ==> Suspected discontinuity encountered at r=1.38500251e+00 (|T^5| = 1.02011894e+01) ==> Suspected discontinuity encountered at r=1.39500251e+00 (|T^5| = 8.81827019e+00) ==> Suspected discontinuity encountered at r=1.40500251e+00 (|T^5| = 7.67261023e+00) ==> Suspected discontinuity encountered at r=1.41500251e+00 (|T^5| = 6.63910131e+00) ==> Suspected discontinuity encountered at r=1.42500251e+00 (|T^5| = 5.77962331e+00) ==> Suspected discontinuity encountered at r=1.43500251e+00 (|T^5| = 5.02596575e+00) ==> Suspected discontinuity encountered at r=1.44500251e+00 (|T^5| = 4.37691781e+00) ==> Suspected discontinuity encountered at r=1.45500251e+00 (|T^5| = 3.80870451e+00) ==> Suspected discontinuity encountered at r=1.46500251e+00 (|T^5| = 3.33322721e+00) ==> Suspected discontinuity encountered at r=1.47500251e+00 (|T^5| = 2.89367835e+00) ==> Suspected discontinuity encountered at r=1.48500251e+00 (|T^5| = 2.54990704e+00) ==> Suspected discontinuity encountered at r=1.49500251e+00 (|T^5| = 2.20978155e+00) ==> Suspected discontinuity encountered at r=1.50500251e+00 (|T^5| = 1.95064451e+00) ==> Suspected discontinuity encountered at r=1.51500251e+00 (|T^5| = 1.69899974e+00) ==> Suspected discontinuity encountered at r=1.52500251e+00 (|T^5| = 1.49553229e+00) ==> Suspected discontinuity encountered at r=1.53500251e+00 (|T^5| = 1.30948261e+00) ==> Suspected discontinuity encountered at r=1.54500251e+00 (|T^5| = 1.15332975e+00) ==> Suspected discontinuity encountered at r=1.55500251e+00 (|T^5| = 1.01202727e+00) ==> Suspected discontinuity encountered at r=9.62500251e+00 (|T^5| = 1.18232307e+01) ----------------------------------------------------------------------------------------------------- DIMER C--Ta ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.46000466e+00 -5.04481896e+00 32 64 none Cutoff separation: 8.76643001e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.37361005e-03 ** NO ** 2nd-Deriv -2.69275763e-03 ** NO ** 3rd-Deriv 2.45421938e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.23000,8.76643] at 754 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CTa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CTa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CTa.dat") ==> Suspected discontinuity encountered at r=1.25000233e+00 (|T^5| = 8.89401478e+00) ==> Suspected discontinuity encountered at r=1.26000233e+00 (|T^5| = 7.64827807e+00) ==> Suspected discontinuity encountered at r=1.27000233e+00 (|T^5| = 6.58456035e+00) ==> Suspected discontinuity encountered at r=1.28000233e+00 (|T^5| = 5.67567319e+00) ==> Suspected discontinuity encountered at r=1.29000233e+00 (|T^5| = 4.89771931e+00) ==> Suspected discontinuity encountered at r=1.30000233e+00 (|T^5| = 4.23120885e+00) ==> Suspected discontinuity encountered at r=1.31000233e+00 (|T^5| = 3.65955263e+00) ==> Suspected discontinuity encountered at r=1.32000233e+00 (|T^5| = 3.16851553e+00) ==> Suspected discontinuity encountered at r=1.33000233e+00 (|T^5| = 2.74641510e+00) ==> Suspected discontinuity encountered at r=1.34000233e+00 (|T^5| = 2.38299678e+00) ==> Suspected discontinuity encountered at r=1.35000233e+00 (|T^5| = 2.06994931e+00) ==> Suspected discontinuity encountered at r=1.36000233e+00 (|T^5| = 1.79977239e+00) ==> Suspected discontinuity encountered at r=1.37000233e+00 (|T^5| = 1.56653884e+00) ==> Suspected discontinuity encountered at r=1.38000233e+00 (|T^5| = 1.36484884e+00) ==> Suspected discontinuity encountered at r=1.39000233e+00 (|T^5| = 1.19034651e+00) ==> Suspected discontinuity encountered at r=1.40000233e+00 (|T^5| = 1.03911952e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CTa.dat") ==> Suspected discontinuity encountered at r=1.25000233e+00 (|T^5| = 1.34795166e+02) ==> Suspected discontinuity encountered at r=1.26000233e+00 (|T^5| = 1.14932915e+02) ==> Suspected discontinuity encountered at r=1.27000233e+00 (|T^5| = 9.82035101e+01) ==> Suspected discontinuity encountered at r=1.28000233e+00 (|T^5| = 8.40469638e+01) ==> Suspected discontinuity encountered at r=1.29000233e+00 (|T^5| = 7.18595924e+01) ==> Suspected discontinuity encountered at r=1.30000233e+00 (|T^5| = 6.16810954e+01) ==> Suspected discontinuity encountered at r=1.31000233e+00 (|T^5| = 5.29295681e+01) ==> Suspected discontinuity encountered at r=1.32000233e+00 (|T^5| = 4.54538074e+01) ==> Suspected discontinuity encountered at r=1.33000233e+00 (|T^5| = 3.91504190e+01) ==> Suspected discontinuity encountered at r=1.34000233e+00 (|T^5| = 3.36651494e+01) ==> Suspected discontinuity encountered at r=1.35000233e+00 (|T^5| = 2.90682154e+01) ==> Suspected discontinuity encountered at r=1.36000233e+00 (|T^5| = 2.50831161e+01) ==> Suspected discontinuity encountered at r=1.37000233e+00 (|T^5| = 2.16325337e+01) ==> Suspected discontinuity encountered at r=1.38000233e+00 (|T^5| = 1.87888779e+01) ==> Suspected discontinuity encountered at r=1.39000233e+00 (|T^5| = 1.61873269e+01) ==> Suspected discontinuity encountered at r=1.40000233e+00 (|T^5| = 1.40892807e+01) ==> Suspected discontinuity encountered at r=1.41000233e+00 (|T^5| = 1.21953790e+01) ==> Suspected discontinuity encountered at r=1.42000233e+00 (|T^5| = 1.06064324e+01) ==> Suspected discontinuity encountered at r=1.43000233e+00 (|T^5| = 9.20899237e+00) ==> Suspected discontinuity encountered at r=1.44000233e+00 (|T^5| = 8.02149088e+00) ==> Suspected discontinuity encountered at r=1.45000233e+00 (|T^5| = 6.99033886e+00) ==> Suspected discontinuity encountered at r=1.46000233e+00 (|T^5| = 6.08126165e+00) ==> Suspected discontinuity encountered at r=1.47000233e+00 (|T^5| = 5.32225652e+00) ==> Suspected discontinuity encountered at r=1.48000233e+00 (|T^5| = 4.64087449e+00) ==> Suspected discontinuity encountered at r=1.49000233e+00 (|T^5| = 4.05930498e+00) ==> Suspected discontinuity encountered at r=1.50000233e+00 (|T^5| = 3.54917947e+00) ==> Suspected discontinuity encountered at r=1.51000233e+00 (|T^5| = 3.11593112e+00) ==> Suspected discontinuity encountered at r=1.52000233e+00 (|T^5| = 2.72083398e+00) ==> Suspected discontinuity encountered at r=1.53000233e+00 (|T^5| = 2.39949611e+00) ==> Suspected discontinuity encountered at r=1.54000233e+00 (|T^5| = 2.09279353e+00) ==> Suspected discontinuity encountered at r=1.55000233e+00 (|T^5| = 1.85519135e+00) ==> Suspected discontinuity encountered at r=1.56000233e+00 (|T^5| = 1.61732144e+00) ==> Suspected discontinuity encountered at r=1.57000233e+00 (|T^5| = 1.43188586e+00) ==> Suspected discontinuity encountered at r=1.58000233e+00 (|T^5| = 1.25964401e+00) ==> Suspected discontinuity encountered at r=1.59000233e+00 (|T^5| = 1.10958349e+00) ----------------------------------------------------------------------------------------------------- DIMER C--Tb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.70000389e+00 -2.98326567e+00 32 64 none Cutoff separation: 9.62168000e+00 -8.16672121e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -8.16672121e-12 yes 1st-Deriv 1.81767094e-03 ** NO ** 2nd-Deriv -1.32184490e-03 ** NO ** 3rd-Deriv 1.09830721e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.35000,9.62168] at 828 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CTb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CTb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CTb.dat") ==> Suspected discontinuity encountered at r=1.37000194e+00 (|T^5| = 2.83276768e+00) ==> Suspected discontinuity encountered at r=1.38000194e+00 (|T^5| = 2.46814579e+00) ==> Suspected discontinuity encountered at r=1.39000194e+00 (|T^5| = 2.15262996e+00) ==> Suspected discontinuity encountered at r=1.40000194e+00 (|T^5| = 1.87920644e+00) ==> Suspected discontinuity encountered at r=1.41000194e+00 (|T^5| = 1.64219576e+00) ==> Suspected discontinuity encountered at r=1.42000194e+00 (|T^5| = 1.43633527e+00) ==> Suspected discontinuity encountered at r=1.43000194e+00 (|T^5| = 1.25752983e+00) ==> Suspected discontinuity encountered at r=1.44000194e+00 (|T^5| = 1.10197743e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CTb.dat") ==> Suspected discontinuity encountered at r=1.37000194e+00 (|T^5| = 3.91822408e+01) ==> Suspected discontinuity encountered at r=1.38000194e+00 (|T^5| = 3.38377705e+01) ==> Suspected discontinuity encountered at r=1.39000194e+00 (|T^5| = 2.94071249e+01) ==> Suspected discontinuity encountered at r=1.40000194e+00 (|T^5| = 2.53838941e+01) ==> Suspected discontinuity encountered at r=1.41000194e+00 (|T^5| = 2.20806151e+01) ==> Suspected discontinuity encountered at r=1.42000194e+00 (|T^5| = 1.91831134e+01) ==> Suspected discontinuity encountered at r=1.43000194e+00 (|T^5| = 1.66273893e+01) ==> Suspected discontinuity encountered at r=1.44000194e+00 (|T^5| = 1.45430473e+01) ==> Suspected discontinuity encountered at r=1.45000194e+00 (|T^5| = 1.25932898e+01) ==> Suspected discontinuity encountered at r=1.46000194e+00 (|T^5| = 1.10403839e+01) ==> Suspected discontinuity encountered at r=1.47000194e+00 (|T^5| = 9.59586114e+00) ==> Suspected discontinuity encountered at r=1.48000194e+00 (|T^5| = 8.40651160e+00) ==> Suspected discontinuity encountered at r=1.49000194e+00 (|T^5| = 7.33100155e+00) ==> Suspected discontinuity encountered at r=1.50000194e+00 (|T^5| = 6.43163994e+00) ==> Suspected discontinuity encountered at r=1.51000194e+00 (|T^5| = 5.62280777e+00) ==> Suspected discontinuity encountered at r=1.52000194e+00 (|T^5| = 4.92680665e+00) ==> Suspected discontinuity encountered at r=1.53000194e+00 (|T^5| = 4.34483930e+00) ==> Suspected discontinuity encountered at r=1.54000194e+00 (|T^5| = 3.77508672e+00) ==> Suspected discontinuity encountered at r=1.55000194e+00 (|T^5| = 3.35812396e+00) ==> Suspected discontinuity encountered at r=1.56000194e+00 (|T^5| = 2.93497634e+00) ==> Suspected discontinuity encountered at r=1.57000194e+00 (|T^5| = 2.57788813e+00) ==> Suspected discontinuity encountered at r=1.58000194e+00 (|T^5| = 2.28668704e+00) ==> Suspected discontinuity encountered at r=1.59000194e+00 (|T^5| = 2.00394099e+00) ==> Suspected discontinuity encountered at r=1.60000194e+00 (|T^5| = 1.77519458e+00) ==> Suspected discontinuity encountered at r=1.61000194e+00 (|T^5| = 1.56333164e+00) ==> Suspected discontinuity encountered at r=1.62000194e+00 (|T^5| = 1.38485115e+00) ==> Suspected discontinuity encountered at r=1.63000194e+00 (|T^5| = 1.22197218e+00) ==> Suspected discontinuity encountered at r=1.64000194e+00 (|T^5| = 1.08574955e+00) ==> Suspected discontinuity encountered at r=9.59000194e+00 (|T^5| = 2.77572025e+01) ----------------------------------------------------------------------------------------------------- DIMER C--Tc ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.23000096e+00 -4.63649668e+00 31 62 none Cutoff separation: 7.94683000e+00 -5.66615331e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -5.66615331e-13 yes 1st-Deriv 3.42023662e-03 ** NO ** 2nd-Deriv -3.01146889e-03 ** NO ** 3rd-Deriv 3.02955405e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.11500,7.94683] at 684 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CTc.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CTc.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CTc.dat") ==> Suspected discontinuity encountered at r=1.13500048e+00 (|T^5| = 1.56453777e+01) ==> Suspected discontinuity encountered at r=1.14500048e+00 (|T^5| = 1.32511177e+01) ==> Suspected discontinuity encountered at r=1.15500048e+00 (|T^5| = 1.12393658e+01) ==> Suspected discontinuity encountered at r=1.16500048e+00 (|T^5| = 9.54655540e+00) ==> Suspected discontinuity encountered at r=1.17500048e+00 (|T^5| = 8.11998689e+00) ==> Suspected discontinuity encountered at r=1.18500048e+00 (|T^5| = 6.91595596e+00) ==> Suspected discontinuity encountered at r=1.19500048e+00 (|T^5| = 5.89843724e+00) ==> Suspected discontinuity encountered at r=1.20500048e+00 (|T^5| = 5.03721973e+00) ==> Suspected discontinuity encountered at r=1.21500048e+00 (|T^5| = 4.30736751e+00) ==> Suspected discontinuity encountered at r=1.22500048e+00 (|T^5| = 3.68791765e+00) ==> Suspected discontinuity encountered at r=1.23500048e+00 (|T^5| = 3.16156760e+00) ==> Suspected discontinuity encountered at r=1.24500048e+00 (|T^5| = 2.71366919e+00) ==> Suspected discontinuity encountered at r=1.25500048e+00 (|T^5| = 2.33204977e+00) ==> Suspected discontinuity encountered at r=1.26500048e+00 (|T^5| = 2.00649326e+00) ==> Suspected discontinuity encountered at r=1.27500048e+00 (|T^5| = 1.72844375e+00) ==> Suspected discontinuity encountered at r=1.28500048e+00 (|T^5| = 1.49061195e+00) ==> Suspected discontinuity encountered at r=1.29500048e+00 (|T^5| = 1.28700352e+00) ==> Suspected discontinuity encountered at r=1.30500048e+00 (|T^5| = 1.11243889e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CTc.dat") ==> Suspected discontinuity encountered at r=1.13500048e+00 (|T^5| = 2.60950817e+02) ==> Suspected discontinuity encountered at r=1.14500048e+00 (|T^5| = 2.19211390e+02) ==> Suspected discontinuity encountered at r=1.15500048e+00 (|T^5| = 1.84235321e+02) ==> Suspected discontinuity encountered at r=1.16500048e+00 (|T^5| = 1.55182182e+02) ==> Suspected discontinuity encountered at r=1.17500048e+00 (|T^5| = 1.30872572e+02) ==> Suspected discontinuity encountered at r=1.18500048e+00 (|T^5| = 1.10538958e+02) ==> Suspected discontinuity encountered at r=1.19500048e+00 (|T^5| = 9.34708838e+01) ==> Suspected discontinuity encountered at r=1.20500048e+00 (|T^5| = 7.91959831e+01) ==> Suspected discontinuity encountered at r=1.21500048e+00 (|T^5| = 6.71263647e+01) ==> Suspected discontinuity encountered at r=1.22500048e+00 (|T^5| = 5.70453823e+01) ==> Suspected discontinuity encountered at r=1.23500048e+00 (|T^5| = 4.84822969e+01) ==> Suspected discontinuity encountered at r=1.24500048e+00 (|T^5| = 4.12952913e+01) ==> Suspected discontinuity encountered at r=1.25500048e+00 (|T^5| = 3.52032408e+01) ==> Suspected discontinuity encountered at r=1.26500048e+00 (|T^5| = 3.00499116e+01) ==> Suspected discontinuity encountered at r=1.27500048e+00 (|T^5| = 2.56808903e+01) ==> Suspected discontinuity encountered at r=1.28500048e+00 (|T^5| = 2.19901713e+01) ==> Suspected discontinuity encountered at r=1.29500048e+00 (|T^5| = 1.88166612e+01) ==> Suspected discontinuity encountered at r=1.30500048e+00 (|T^5| = 1.61682357e+01) ==> Suspected discontinuity encountered at r=1.31500048e+00 (|T^5| = 1.38591962e+01) ==> Suspected discontinuity encountered at r=1.32500048e+00 (|T^5| = 1.19353289e+01) ==> Suspected discontinuity encountered at r=1.33500048e+00 (|T^5| = 1.02644640e+01) ==> Suspected discontinuity encountered at r=1.34500048e+00 (|T^5| = 8.84215270e+00) ==> Suspected discontinuity encountered at r=1.35500048e+00 (|T^5| = 7.63741616e+00) ==> Suspected discontinuity encountered at r=1.36500048e+00 (|T^5| = 6.58437425e+00) ==> Suspected discontinuity encountered at r=1.37500048e+00 (|T^5| = 5.70280050e+00) ==> Suspected discontinuity encountered at r=1.38500048e+00 (|T^5| = 4.92427626e+00) ==> Suspected discontinuity encountered at r=1.39500048e+00 (|T^5| = 4.27612228e+00) ==> Suspected discontinuity encountered at r=1.40500048e+00 (|T^5| = 3.70253712e+00) ==> Suspected discontinuity encountered at r=1.41500048e+00 (|T^5| = 3.21398521e+00) ==> Suspected discontinuity encountered at r=1.42500048e+00 (|T^5| = 2.79480258e+00) ==> Suspected discontinuity encountered at r=1.43500048e+00 (|T^5| = 2.42973003e+00) ==> Suspected discontinuity encountered at r=1.44500048e+00 (|T^5| = 2.11597348e+00) ==> Suspected discontinuity encountered at r=1.45500048e+00 (|T^5| = 1.84170329e+00) ==> Suspected discontinuity encountered at r=1.46500048e+00 (|T^5| = 1.61067282e+00) ==> Suspected discontinuity encountered at r=1.47500048e+00 (|T^5| = 1.40106011e+00) ==> Suspected discontinuity encountered at r=1.48500048e+00 (|T^5| = 1.22867601e+00) ==> Suspected discontinuity encountered at r=1.49500048e+00 (|T^5| = 1.07200099e+00) ==> Suspected discontinuity encountered at r=7.91500048e+00 (|T^5| = 7.14222421e+01) ----------------------------------------------------------------------------------------------------- DIMER C--Te ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.14000195e+00 -4.08986410e+00 31 62 none Cutoff separation: 7.62609000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.14393463e-03 ** NO ** 2nd-Deriv -2.88468965e-03 ** NO ** 3rd-Deriv 3.02210538e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.07000,7.62609] at 656 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CTe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CTe.dat") ==> Suspected discontinuity encountered at r=1.09000098e+00 (|T^5| = 1.10008319e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CTe.dat") ==> Suspected discontinuity encountered at r=1.09000098e+00 (|T^5| = 1.81031155e+01) ==> Suspected discontinuity encountered at r=1.10000098e+00 (|T^5| = 1.52288734e+01) ==> Suspected discontinuity encountered at r=1.11000098e+00 (|T^5| = 1.28307735e+01) ==> Suspected discontinuity encountered at r=1.12000098e+00 (|T^5| = 1.08269517e+01) ==> Suspected discontinuity encountered at r=1.13000098e+00 (|T^5| = 9.14974377e+00) ==> Suspected discontinuity encountered at r=1.14000098e+00 (|T^5| = 7.74380624e+00) ==> Suspected discontinuity encountered at r=1.15000098e+00 (|T^5| = 6.56338155e+00) ==> Suspected discontinuity encountered at r=1.16000098e+00 (|T^5| = 5.57083695e+00) ==> Suspected discontinuity encountered at r=1.17000098e+00 (|T^5| = 4.73503269e+00) ==> Suspected discontinuity encountered at r=1.18000098e+00 (|T^5| = 4.03009532e+00) ==> Suspected discontinuity encountered at r=1.19000098e+00 (|T^5| = 3.43485196e+00) ==> Suspected discontinuity encountered at r=1.20000098e+00 (|T^5| = 2.93133007e+00) ==> Suspected discontinuity encountered at r=1.21000098e+00 (|T^5| = 2.50495016e+00) ==> Suspected discontinuity encountered at r=1.22000098e+00 (|T^5| = 2.14331537e+00) ==> Suspected discontinuity encountered at r=1.23000098e+00 (|T^5| = 1.83622524e+00) ==> Suspected discontinuity encountered at r=1.24000098e+00 (|T^5| = 1.57508415e+00) ==> Suspected discontinuity encountered at r=1.25000098e+00 (|T^5| = 1.35273626e+00) ==> Suspected discontinuity encountered at r=1.26000098e+00 (|T^5| = 1.16318968e+00) ==> Suspected discontinuity encountered at r=1.27000098e+00 (|T^5| = 1.00136807e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CTe.dat") ==> Suspected discontinuity encountered at r=1.09000098e+00 (|T^5| = 3.14434182e+02) ==> Suspected discontinuity encountered at r=1.10000098e+00 (|T^5| = 2.62137552e+02) ==> Suspected discontinuity encountered at r=1.11000098e+00 (|T^5| = 2.18837457e+02) ==> Suspected discontinuity encountered at r=1.12000098e+00 (|T^5| = 1.83062140e+02) ==> Suspected discontinuity encountered at r=1.13000098e+00 (|T^5| = 1.53328026e+02) ==> Suspected discontinuity encountered at r=1.14000098e+00 (|T^5| = 1.28623362e+02) ==> Suspected discontinuity encountered at r=1.15000098e+00 (|T^5| = 1.08074711e+02) ==> Suspected discontinuity encountered at r=1.16000098e+00 (|T^5| = 9.09674095e+01) ==> Suspected discontinuity encountered at r=1.17000098e+00 (|T^5| = 7.66397871e+01) ==> Suspected discontinuity encountered at r=1.18000098e+00 (|T^5| = 6.46882548e+01) ==> Suspected discontinuity encountered at r=1.19000098e+00 (|T^5| = 5.46678304e+01) ==> Suspected discontinuity encountered at r=1.20000098e+00 (|T^5| = 4.62793230e+01) ==> Suspected discontinuity encountered at r=1.21000098e+00 (|T^5| = 3.92062771e+01) ==> Suspected discontinuity encountered at r=1.22000098e+00 (|T^5| = 3.32944991e+01) ==> Suspected discontinuity encountered at r=1.23000098e+00 (|T^5| = 2.82671803e+01) ==> Suspected discontinuity encountered at r=1.24000098e+00 (|T^5| = 2.40741732e+01) ==> Suspected discontinuity encountered at r=1.25000098e+00 (|T^5| = 2.05049820e+01) ==> Suspected discontinuity encountered at r=1.26000098e+00 (|T^5| = 1.74878954e+01) ==> Suspected discontinuity encountered at r=1.27000098e+00 (|T^5| = 1.49411351e+01) ==> Suspected discontinuity encountered at r=1.28000098e+00 (|T^5| = 1.27840770e+01) ==> Suspected discontinuity encountered at r=1.29000098e+00 (|T^5| = 1.09312397e+01) ==> Suspected discontinuity encountered at r=1.30000098e+00 (|T^5| = 9.38625566e+00) ==> Suspected discontinuity encountered at r=1.31000098e+00 (|T^5| = 8.04792691e+00) ==> Suspected discontinuity encountered at r=1.32000098e+00 (|T^5| = 6.91533289e+00) ==> Suspected discontinuity encountered at r=1.33000098e+00 (|T^5| = 5.95240119e+00) ==> Suspected discontinuity encountered at r=1.34000098e+00 (|T^5| = 5.12435464e+00) ==> Suspected discontinuity encountered at r=1.35000098e+00 (|T^5| = 4.41603756e+00) ==> Suspected discontinuity encountered at r=1.36000098e+00 (|T^5| = 3.81669522e+00) ==> Suspected discontinuity encountered at r=1.37000098e+00 (|T^5| = 3.29100983e+00) ==> Suspected discontinuity encountered at r=1.38000098e+00 (|T^5| = 2.85193570e+00) ==> Suspected discontinuity encountered at r=1.39000098e+00 (|T^5| = 2.46744060e+00) ==> Suspected discontinuity encountered at r=1.40000098e+00 (|T^5| = 2.13744445e+00) ==> Suspected discontinuity encountered at r=1.41000098e+00 (|T^5| = 1.85603471e+00) ==> Suspected discontinuity encountered at r=1.42000098e+00 (|T^5| = 1.61103654e+00) ==> Suspected discontinuity encountered at r=1.43000098e+00 (|T^5| = 1.40113644e+00) ==> Suspected discontinuity encountered at r=1.44000098e+00 (|T^5| = 1.21905842e+00) ==> Suspected discontinuity encountered at r=1.45000098e+00 (|T^5| = 1.06088489e+00) ----------------------------------------------------------------------------------------------------- DIMER C--Th ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.82000069e+00 -3.83463514e+00 34 68 none Cutoff separation: 1.00493300e+01 -6.70382153e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -6.70382153e-12 yes 1st-Deriv 2.23693280e-03 ** NO ** 2nd-Deriv -1.55751407e-03 ** NO ** 3rd-Deriv 1.23905082e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.41000,10.04933] at 864 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CTh.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CTh.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CTh.dat") ==> Suspected discontinuity encountered at r=1.43000035e+00 (|T^5| = 2.72454842e+00) ==> Suspected discontinuity encountered at r=1.44000035e+00 (|T^5| = 2.38744966e+00) ==> Suspected discontinuity encountered at r=1.45000035e+00 (|T^5| = 2.09413095e+00) ==> Suspected discontinuity encountered at r=1.46000035e+00 (|T^5| = 1.83840257e+00) ==> Suspected discontinuity encountered at r=1.47000035e+00 (|T^5| = 1.61534990e+00) ==> Suspected discontinuity encountered at r=1.48000035e+00 (|T^5| = 1.42060101e+00) ==> Suspected discontinuity encountered at r=1.49000035e+00 (|T^5| = 1.25042394e+00) ==> Suspected discontinuity encountered at r=1.50000035e+00 (|T^5| = 1.10153420e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CTh.dat") ==> Suspected discontinuity encountered at r=1.43000035e+00 (|T^5| = 3.60476926e+01) ==> Suspected discontinuity encountered at r=1.44000035e+00 (|T^5| = 3.14170634e+01) ==> Suspected discontinuity encountered at r=1.45000035e+00 (|T^5| = 2.73827257e+01) ==> Suspected discontinuity encountered at r=1.46000035e+00 (|T^5| = 2.38440564e+01) ==> Suspected discontinuity encountered at r=1.47000035e+00 (|T^5| = 2.08243608e+01) ==> Suspected discontinuity encountered at r=1.48000035e+00 (|T^5| = 1.82050856e+01) ==> Suspected discontinuity encountered at r=1.49000035e+00 (|T^5| = 1.58848027e+01) ==> Suspected discontinuity encountered at r=1.50000035e+00 (|T^5| = 1.39239962e+01) ==> Suspected discontinuity encountered at r=1.51000035e+00 (|T^5| = 1.21946619e+01) ==> Suspected discontinuity encountered at r=1.52000035e+00 (|T^5| = 1.06797349e+01) ==> Suspected discontinuity encountered at r=1.53000035e+00 (|T^5| = 9.37002328e+00) ==> Suspected discontinuity encountered at r=1.54000035e+00 (|T^5| = 8.25061316e+00) ==> Suspected discontinuity encountered at r=1.55000035e+00 (|T^5| = 7.21767784e+00) ==> Suspected discontinuity encountered at r=1.56000035e+00 (|T^5| = 6.37150286e+00) ==> Suspected discontinuity encountered at r=1.57000035e+00 (|T^5| = 5.61363687e+00) ==> Suspected discontinuity encountered at r=1.58000035e+00 (|T^5| = 4.91120108e+00) ==> Suspected discontinuity encountered at r=1.59000035e+00 (|T^5| = 4.37634882e+00) ==> Suspected discontinuity encountered at r=1.60000035e+00 (|T^5| = 3.83285302e+00) ==> Suspected discontinuity encountered at r=1.61000035e+00 (|T^5| = 3.38418645e+00) ==> Suspected discontinuity encountered at r=1.62000035e+00 (|T^5| = 3.00969435e+00) ==> Suspected discontinuity encountered at r=1.63000035e+00 (|T^5| = 2.64279570e+00) ==> Suspected discontinuity encountered at r=1.64000035e+00 (|T^5| = 2.34766257e+00) ==> Suspected discontinuity encountered at r=1.65000035e+00 (|T^5| = 2.08444604e+00) ==> Suspected discontinuity encountered at r=1.66000035e+00 (|T^5| = 1.83392769e+00) ==> Suspected discontinuity encountered at r=1.67000035e+00 (|T^5| = 1.63991390e+00) ==> Suspected discontinuity encountered at r=1.68000035e+00 (|T^5| = 1.45055033e+00) ==> Suspected discontinuity encountered at r=1.69000035e+00 (|T^5| = 1.28602804e+00) ==> Suspected discontinuity encountered at r=1.70000035e+00 (|T^5| = 1.13968472e+00) ==> Suspected discontinuity encountered at r=1.71000035e+00 (|T^5| = 1.04677945e+00) ----------------------------------------------------------------------------------------------------- DIMER C--Ti ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.36000452e+00 -2.73917735e+00 33 66 none Cutoff separation: 8.41007999e+00 -1.44853058e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.44853058e-11 yes 1st-Deriv 1.90936796e-03 ** NO ** 2nd-Deriv -1.58856742e-03 ** NO ** 3rd-Deriv 1.51007938e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.18000,8.41008] at 724 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CTi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CTi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CTi.dat") ==> Suspected discontinuity encountered at r=1.20000226e+00 (|T^5| = 6.35707875e+00) ==> Suspected discontinuity encountered at r=1.21000226e+00 (|T^5| = 5.43257283e+00) ==> Suspected discontinuity encountered at r=1.22000226e+00 (|T^5| = 4.64848563e+00) ==> Suspected discontinuity encountered at r=1.23000226e+00 (|T^5| = 3.98259272e+00) ==> Suspected discontinuity encountered at r=1.24000226e+00 (|T^5| = 3.41634071e+00) ==> Suspected discontinuity encountered at r=1.25000226e+00 (|T^5| = 2.93422590e+00) ==> Suspected discontinuity encountered at r=1.26000226e+00 (|T^5| = 2.52314506e+00) ==> Suspected discontinuity encountered at r=1.27000226e+00 (|T^5| = 2.17225867e+00) ==> Suspected discontinuity encountered at r=1.28000226e+00 (|T^5| = 1.87235901e+00) ==> Suspected discontinuity encountered at r=1.29000226e+00 (|T^5| = 1.61570188e+00) ==> Suspected discontinuity encountered at r=1.30000226e+00 (|T^5| = 1.39581910e+00) ==> Suspected discontinuity encountered at r=1.31000226e+00 (|T^5| = 1.20720142e+00) ==> Suspected discontinuity encountered at r=1.32000226e+00 (|T^5| = 1.04521769e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CTi.dat") ==> Suspected discontinuity encountered at r=1.20000226e+00 (|T^5| = 1.00333010e+02) ==> Suspected discontinuity encountered at r=1.21000226e+00 (|T^5| = 8.49827616e+01) ==> Suspected discontinuity encountered at r=1.22000226e+00 (|T^5| = 7.22317391e+01) ==> Suspected discontinuity encountered at r=1.23000226e+00 (|T^5| = 6.12646508e+01) ==> Suspected discontinuity encountered at r=1.24000226e+00 (|T^5| = 5.22208758e+01) ==> Suspected discontinuity encountered at r=1.25000226e+00 (|T^5| = 4.44493886e+01) ==> Suspected discontinuity encountered at r=1.26000226e+00 (|T^5| = 3.79297473e+01) ==> Suspected discontinuity encountered at r=1.27000226e+00 (|T^5| = 3.24037278e+01) ==> Suspected discontinuity encountered at r=1.28000226e+00 (|T^5| = 2.77170578e+01) ==> Suspected discontinuity encountered at r=1.29000226e+00 (|T^5| = 2.37198964e+01) ==> Suspected discontinuity encountered at r=1.30000226e+00 (|T^5| = 2.03416011e+01) ==> Suspected discontinuity encountered at r=1.31000226e+00 (|T^5| = 1.74660610e+01) ==> Suspected discontinuity encountered at r=1.32000226e+00 (|T^5| = 1.49957454e+01) ==> Suspected discontinuity encountered at r=1.33000226e+00 (|T^5| = 1.29140495e+01) ==> Suspected discontinuity encountered at r=1.34000226e+00 (|T^5| = 1.11066064e+01) ==> Suspected discontinuity encountered at r=1.35000226e+00 (|T^5| = 9.59182502e+00) ==> Suspected discontinuity encountered at r=1.36000226e+00 (|T^5| = 8.26777998e+00) ==> Suspected discontinuity encountered at r=1.37000226e+00 (|T^5| = 7.15103439e+00) ==> Suspected discontinuity encountered at r=1.38000226e+00 (|T^5| = 6.18001715e+00) ==> Suspected discontinuity encountered at r=1.39000226e+00 (|T^5| = 5.35257371e+00) ==> Suspected discontinuity encountered at r=1.40000226e+00 (|T^5| = 4.64556171e+00) ==> Suspected discontinuity encountered at r=1.41000226e+00 (|T^5| = 4.01808448e+00) ==> Suspected discontinuity encountered at r=1.42000226e+00 (|T^5| = 3.50380373e+00) ==> Suspected discontinuity encountered at r=1.43000226e+00 (|T^5| = 3.03395619e+00) ==> Suspected discontinuity encountered at r=1.44000226e+00 (|T^5| = 2.65057016e+00) ==> Suspected discontinuity encountered at r=1.45000226e+00 (|T^5| = 2.29990390e+00) ==> Suspected discontinuity encountered at r=1.46000226e+00 (|T^5| = 2.01231855e+00) ==> Suspected discontinuity encountered at r=1.47000226e+00 (|T^5| = 1.74948424e+00) ==> Suspected discontinuity encountered at r=1.48000226e+00 (|T^5| = 1.53441149e+00) ==> Suspected discontinuity encountered at r=1.49000226e+00 (|T^5| = 1.33780978e+00) ==> Suspected discontinuity encountered at r=1.50000226e+00 (|T^5| = 1.17101930e+00) ==> Suspected discontinuity encountered at r=1.51000226e+00 (|T^5| = 1.02628612e+00) ==> Suspected discontinuity encountered at r=8.38000226e+00 (|T^5| = 1.51559575e+00) ----------------------------------------------------------------------------------------------------- DIMER C--Tl ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.21000431e+00 -1.91535866e+00 31 62 none Cutoff separation: 7.87553001e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.42574997e-03 ** NO ** 2nd-Deriv -1.26675233e-03 ** NO ** 3rd-Deriv 1.28502228e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.10500,7.87553] at 678 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CTl.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CTl.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CTl.dat") ==> Suspected discontinuity encountered at r=1.12500215e+00 (|T^5| = 6.85863476e+00) ==> Suspected discontinuity encountered at r=1.13500215e+00 (|T^5| = 5.80055530e+00) ==> Suspected discontinuity encountered at r=1.14500215e+00 (|T^5| = 4.91286604e+00) ==> Suspected discontinuity encountered at r=1.15500215e+00 (|T^5| = 4.16699747e+00) ==> Suspected discontinuity encountered at r=1.16500215e+00 (|T^5| = 3.53938246e+00) ==> Suspected discontinuity encountered at r=1.17500215e+00 (|T^5| = 3.01046172e+00) ==> Suspected discontinuity encountered at r=1.18500215e+00 (|T^5| = 2.56407505e+00) ==> Suspected discontinuity encountered at r=1.19500215e+00 (|T^5| = 2.18681968e+00) ==> Suspected discontinuity encountered at r=1.20500215e+00 (|T^5| = 1.86752671e+00) ==> Suspected discontinuity encountered at r=1.21500215e+00 (|T^5| = 1.59691945e+00) ==> Suspected discontinuity encountered at r=1.22500215e+00 (|T^5| = 1.36727673e+00) ==> Suspected discontinuity encountered at r=1.23500215e+00 (|T^5| = 1.17211910e+00) ==> Suspected discontinuity encountered at r=1.24500215e+00 (|T^5| = 1.00605970e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CTl.dat") ==> Suspected discontinuity encountered at r=1.12500215e+00 (|T^5| = 1.15461030e+02) ==> Suspected discontinuity encountered at r=1.13500215e+00 (|T^5| = 9.67380389e+01) ==> Suspected discontinuity encountered at r=1.14500215e+00 (|T^5| = 8.12591291e+01) ==> Suspected discontinuity encountered at r=1.15500215e+00 (|T^5| = 6.83270246e+01) ==> Suspected discontinuity encountered at r=1.16500215e+00 (|T^5| = 5.75218044e+01) ==> Suspected discontinuity encountered at r=1.17500215e+00 (|T^5| = 4.85350302e+01) ==> Suspected discontinuity encountered at r=1.18500215e+00 (|T^5| = 4.09648426e+01) ==> Suspected discontinuity encountered at r=1.19500215e+00 (|T^5| = 3.46693831e+01) ==> Suspected discontinuity encountered at r=1.20500215e+00 (|T^5| = 2.93538781e+01) ==> Suspected discontinuity encountered at r=1.21500215e+00 (|T^5| = 2.48933790e+01) ==> Suspected discontinuity encountered at r=1.22500215e+00 (|T^5| = 2.11432584e+01) ==> Suspected discontinuity encountered at r=1.23500215e+00 (|T^5| = 1.79778472e+01) ==> Suspected discontinuity encountered at r=1.24500215e+00 (|T^5| = 1.53116628e+01) ==> Suspected discontinuity encountered at r=1.25500215e+00 (|T^5| = 1.30497071e+01) ==> Suspected discontinuity encountered at r=1.26500215e+00 (|T^5| = 1.11401756e+01) ==> Suspected discontinuity encountered at r=1.27500215e+00 (|T^5| = 9.52367699e+00) ==> Suspected discontinuity encountered at r=1.28500215e+00 (|T^5| = 8.14912142e+00) ==> Suspected discontinuity encountered at r=1.29500215e+00 (|T^5| = 6.98042550e+00) ==> Suspected discontinuity encountered at r=1.30500215e+00 (|T^5| = 5.99063565e+00) ==> Suspected discontinuity encountered at r=1.31500215e+00 (|T^5| = 5.13968440e+00) ==> Suspected discontinuity encountered at r=1.32500215e+00 (|T^5| = 4.42563983e+00) ==> Suspected discontinuity encountered at r=1.33500215e+00 (|T^5| = 3.80393980e+00) ==> Suspected discontinuity encountered at r=1.34500215e+00 (|T^5| = 3.27894251e+00) ==> Suspected discontinuity encountered at r=1.35500215e+00 (|T^5| = 2.83106177e+00) ==> Suspected discontinuity encountered at r=1.36500215e+00 (|T^5| = 2.44146225e+00) ==> Suspected discontinuity encountered at r=1.37500215e+00 (|T^5| = 2.11384614e+00) ==> Suspected discontinuity encountered at r=1.38500215e+00 (|T^5| = 1.82587568e+00) ==> Suspected discontinuity encountered at r=1.39500215e+00 (|T^5| = 1.58597759e+00) ==> Suspected discontinuity encountered at r=1.40500215e+00 (|T^5| = 1.37013317e+00) ==> Suspected discontinuity encountered at r=1.41500215e+00 (|T^5| = 1.19387659e+00) ==> Suspected discontinuity encountered at r=1.42500215e+00 (|T^5| = 1.03658083e+00) ==> Suspected discontinuity encountered at r=7.84500215e+00 (|T^5| = 8.63843006e+00) ----------------------------------------------------------------------------------------------------- DIMER C--Tm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.66000495e+00 -1.82011647e+00 32 64 none Cutoff separation: 9.47917999e+00 -7.48944960e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -7.48944960e-12 yes 1st-Deriv 1.12562003e-03 ** NO ** 2nd-Deriv -8.30877871e-04 ** NO ** 3rd-Deriv 7.00746066e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.33000,9.47918] at 815 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CTm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CTm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CTm.dat") ==> Suspected discontinuity encountered at r=1.35000247e+00 (|T^5| = 1.90888386e+00) ==> Suspected discontinuity encountered at r=1.36000247e+00 (|T^5| = 1.65989392e+00) ==> Suspected discontinuity encountered at r=1.37000247e+00 (|T^5| = 1.44472475e+00) ==> Suspected discontinuity encountered at r=1.38000247e+00 (|T^5| = 1.25882343e+00) ==> Suspected discontinuity encountered at r=1.39000247e+00 (|T^5| = 1.09785090e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CTm.dat") ==> Suspected discontinuity encountered at r=1.35000247e+00 (|T^5| = 2.68135421e+01) ==> Suspected discontinuity encountered at r=1.36000247e+00 (|T^5| = 2.31241276e+01) ==> Suspected discontinuity encountered at r=1.37000247e+00 (|T^5| = 1.99606442e+01) ==> Suspected discontinuity encountered at r=1.38000247e+00 (|T^5| = 1.72967959e+01) ==> Suspected discontinuity encountered at r=1.39000247e+00 (|T^5| = 1.49654987e+01) ==> Suspected discontinuity encountered at r=1.40000247e+00 (|T^5| = 1.29611391e+01) ==> Suspected discontinuity encountered at r=1.41000247e+00 (|T^5| = 1.12623313e+01) ==> Suspected discontinuity encountered at r=1.42000247e+00 (|T^5| = 9.77257858e+00) ==> Suspected discontinuity encountered at r=1.43000247e+00 (|T^5| = 8.49568332e+00) ==> Suspected discontinuity encountered at r=1.44000247e+00 (|T^5| = 7.40706801e+00) ==> Suspected discontinuity encountered at r=1.45000247e+00 (|T^5| = 6.42614665e+00) ==> Suspected discontinuity encountered at r=1.46000247e+00 (|T^5| = 5.62947836e+00) ==> Suspected discontinuity encountered at r=1.47000247e+00 (|T^5| = 4.89528557e+00) ==> Suspected discontinuity encountered at r=1.48000247e+00 (|T^5| = 4.28836711e+00) ==> Suspected discontinuity encountered at r=1.49000247e+00 (|T^5| = 3.73488162e+00) ==> Suspected discontinuity encountered at r=1.50000247e+00 (|T^5| = 3.28508517e+00) ==> Suspected discontinuity encountered at r=1.51000247e+00 (|T^5| = 2.86286041e+00) ==> Suspected discontinuity encountered at r=1.52000247e+00 (|T^5| = 2.52036355e+00) ==> Suspected discontinuity encountered at r=1.53000247e+00 (|T^5| = 2.20439465e+00) ==> Suspected discontinuity encountered at r=1.54000247e+00 (|T^5| = 1.93596932e+00) ==> Suspected discontinuity encountered at r=1.55000247e+00 (|T^5| = 1.70925658e+00) ==> Suspected discontinuity encountered at r=1.56000247e+00 (|T^5| = 1.49102258e+00) ==> Suspected discontinuity encountered at r=1.57000247e+00 (|T^5| = 1.32481121e+00) ==> Suspected discontinuity encountered at r=1.58000247e+00 (|T^5| = 1.15823612e+00) ==> Suspected discontinuity encountered at r=1.59000247e+00 (|T^5| = 1.02613404e+00) ----------------------------------------------------------------------------------------------------- DIMER C--Ts ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.41000459e+00 -2.81543110e+00 33 66 none Cutoff separation: 8.58827999e+00 -1.50032421e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.50032421e-11 yes 1st-Deriv 1.92177312e-03 ** NO ** 2nd-Deriv -1.56571268e-03 ** NO ** 3rd-Deriv 1.45747167e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.20500,8.58828] at 739 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CTs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CTs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CTs.dat") ==> Suspected discontinuity encountered at r=1.22500230e+00 (|T^5| = 5.68730047e+00) ==> Suspected discontinuity encountered at r=1.23500230e+00 (|T^5| = 4.87569620e+00) ==> Suspected discontinuity encountered at r=1.24500230e+00 (|T^5| = 4.18504896e+00) ==> Suspected discontinuity encountered at r=1.25500230e+00 (|T^5| = 3.59664743e+00) ==> Suspected discontinuity encountered at r=1.26500230e+00 (|T^5| = 3.09464031e+00) ==> Suspected discontinuity encountered at r=1.27500230e+00 (|T^5| = 2.66586297e+00) ==> Suspected discontinuity encountered at r=1.28500230e+00 (|T^5| = 2.29913106e+00) ==> Suspected discontinuity encountered at r=1.29500230e+00 (|T^5| = 1.98514908e+00) ==> Suspected discontinuity encountered at r=1.30500230e+00 (|T^5| = 1.71594684e+00) ==> Suspected discontinuity encountered at r=1.31500230e+00 (|T^5| = 1.48488728e+00) ==> Suspected discontinuity encountered at r=1.32500230e+00 (|T^5| = 1.28638885e+00) ==> Suspected discontinuity encountered at r=1.33500230e+00 (|T^5| = 1.11555179e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CTs.dat") ==> Suspected discontinuity encountered at r=1.22500230e+00 (|T^5| = 8.79112338e+01) ==> Suspected discontinuity encountered at r=1.23500230e+00 (|T^5| = 7.48101719e+01) ==> Suspected discontinuity encountered at r=1.24500230e+00 (|T^5| = 6.36216126e+01) ==> Suspected discontinuity encountered at r=1.25500230e+00 (|T^5| = 5.43238278e+01) ==> Suspected discontinuity encountered at r=1.26500230e+00 (|T^5| = 4.63084571e+01) ==> Suspected discontinuity encountered at r=1.27500230e+00 (|T^5| = 3.96297115e+01) ==> Suspected discontinuity encountered at r=1.28500230e+00 (|T^5| = 3.38744403e+01) ==> Suspected discontinuity encountered at r=1.29500230e+00 (|T^5| = 2.90468251e+01) ==> Suspected discontinuity encountered at r=1.30500230e+00 (|T^5| = 2.49211577e+01) ==> Suspected discontinuity encountered at r=1.31500230e+00 (|T^5| = 2.13707616e+01) ==> Suspected discontinuity encountered at r=1.32500230e+00 (|T^5| = 1.84158499e+01) ==> Suspected discontinuity encountered at r=1.33500230e+00 (|T^5| = 1.58243603e+01) ==> Suspected discontinuity encountered at r=1.34500230e+00 (|T^5| = 1.36338256e+01) ==> Suspected discontinuity encountered at r=1.35500230e+00 (|T^5| = 1.17899394e+01) ==> Suspected discontinuity encountered at r=1.36500230e+00 (|T^5| = 1.01467330e+01) ==> Suspected discontinuity encountered at r=1.37500230e+00 (|T^5| = 8.79829658e+00) ==> Suspected discontinuity encountered at r=1.38500230e+00 (|T^5| = 7.59995539e+00) ==> Suspected discontinuity encountered at r=1.39500230e+00 (|T^5| = 6.58937835e+00) ==> Suspected discontinuity encountered at r=1.40500230e+00 (|T^5| = 5.71539806e+00) ==> Suspected discontinuity encountered at r=1.41500230e+00 (|T^5| = 4.95810684e+00) ==> Suspected discontinuity encountered at r=1.42500230e+00 (|T^5| = 4.30998177e+00) ==> Suspected discontinuity encountered at r=1.43500230e+00 (|T^5| = 3.75034494e+00) ==> Suspected discontinuity encountered at r=1.44500230e+00 (|T^5| = 3.26085628e+00) ==> Suspected discontinuity encountered at r=1.45500230e+00 (|T^5| = 2.84768679e+00) ==> Suspected discontinuity encountered at r=1.46500230e+00 (|T^5| = 2.47771884e+00) ==> Suspected discontinuity encountered at r=1.47500230e+00 (|T^5| = 2.16935208e+00) ==> Suspected discontinuity encountered at r=1.48500230e+00 (|T^5| = 1.88976843e+00) ==> Suspected discontinuity encountered at r=1.49500230e+00 (|T^5| = 1.65803945e+00) ==> Suspected discontinuity encountered at r=1.50500230e+00 (|T^5| = 1.44900064e+00) ==> Suspected discontinuity encountered at r=1.51500230e+00 (|T^5| = 1.26764513e+00) ==> Suspected discontinuity encountered at r=1.52500230e+00 (|T^5| = 1.11870524e+00) ==> Suspected discontinuity encountered at r=8.55500230e+00 (|T^5| = 1.12884390e+01) ----------------------------------------------------------------------------------------------------- DIMER C--U ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.72000055e+00 -2.16547427e+00 32 64 none Cutoff separation: 9.69298000e+00 -4.67820617e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -4.67820617e-12 yes 1st-Deriv 1.30966167e-03 ** NO ** 2nd-Deriv -9.45405117e-04 ** NO ** 3rd-Deriv 7.79749099e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.36000,9.69298] at 834 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CU.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CU.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CU.dat") ==> Suspected discontinuity encountered at r=1.38000027e+00 (|T^5| = 1.95752909e+00) ==> Suspected discontinuity encountered at r=1.39000027e+00 (|T^5| = 1.70730709e+00) ==> Suspected discontinuity encountered at r=1.40000027e+00 (|T^5| = 1.49048507e+00) ==> Suspected discontinuity encountered at r=1.41000027e+00 (|T^5| = 1.30244795e+00) ==> Suspected discontinuity encountered at r=1.42000027e+00 (|T^5| = 1.13922048e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CU.dat") ==> Suspected discontinuity encountered at r=1.38000027e+00 (|T^5| = 2.68955830e+01) ==> Suspected discontinuity encountered at r=1.39000027e+00 (|T^5| = 2.32610089e+01) ==> Suspected discontinuity encountered at r=1.40000027e+00 (|T^5| = 2.01678581e+01) ==> Suspected discontinuity encountered at r=1.41000027e+00 (|T^5| = 1.75059874e+01) ==> Suspected discontinuity encountered at r=1.42000027e+00 (|T^5| = 1.52068358e+01) ==> Suspected discontinuity encountered at r=1.43000027e+00 (|T^5| = 1.32032579e+01) ==> Suspected discontinuity encountered at r=1.44000027e+00 (|T^5| = 1.15128023e+01) ==> Suspected discontinuity encountered at r=1.45000027e+00 (|T^5| = 1.00089890e+01) ==> Suspected discontinuity encountered at r=1.46000027e+00 (|T^5| = 8.74303407e+00) ==> Suspected discontinuity encountered at r=1.47000027e+00 (|T^5| = 7.61810059e+00) ==> Suspected discontinuity encountered at r=1.48000027e+00 (|T^5| = 6.65868518e+00) ==> Suspected discontinuity encountered at r=1.49000027e+00 (|T^5| = 5.82811577e+00) ==> Suspected discontinuity encountered at r=1.50000027e+00 (|T^5| = 5.08726857e+00) ==> Suspected discontinuity encountered at r=1.51000027e+00 (|T^5| = 4.46726568e+00) ==> Suspected discontinuity encountered at r=1.52000027e+00 (|T^5| = 3.90738136e+00) ==> Suspected discontinuity encountered at r=1.53000027e+00 (|T^5| = 3.43947787e+00) ==> Suspected discontinuity encountered at r=1.54000027e+00 (|T^5| = 3.00591496e+00) ==> Suspected discontinuity encountered at r=1.55000027e+00 (|T^5| = 2.65483815e+00) ==> Suspected discontinuity encountered at r=1.56000027e+00 (|T^5| = 2.32547315e+00) ==> Suspected discontinuity encountered at r=1.57000027e+00 (|T^5| = 2.05445846e+00) ==> Suspected discontinuity encountered at r=1.58000027e+00 (|T^5| = 1.80595353e+00) ==> Suspected discontinuity encountered at r=1.59000027e+00 (|T^5| = 1.59113984e+00) ==> Suspected discontinuity encountered at r=1.60000027e+00 (|T^5| = 1.40905690e+00) ==> Suspected discontinuity encountered at r=1.61000027e+00 (|T^5| = 1.23889556e+00) ==> Suspected discontinuity encountered at r=1.62000027e+00 (|T^5| = 1.09976553e+00) ==> Suspected discontinuity encountered at r=9.66000027e+00 (|T^5| = 1.59956911e+01) ----------------------------------------------------------------------------------------------------- DIMER C--V ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.29000217e+00 -4.18304317e+00 31 62 none Cutoff separation: 8.16063000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.00493462e-03 ** NO ** 2nd-Deriv -2.57653296e-03 ** NO ** 3rd-Deriv 2.52273260e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.14500,8.16063] at 702 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CV.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CV.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CV.dat") ==> Suspected discontinuity encountered at r=1.16500109e+00 (|T^5| = 1.18462704e+01) ==> Suspected discontinuity encountered at r=1.17500109e+00 (|T^5| = 1.00760881e+01) ==> Suspected discontinuity encountered at r=1.18500109e+00 (|T^5| = 8.58213298e+00) ==> Suspected discontinuity encountered at r=1.19500109e+00 (|T^5| = 7.31950543e+00) ==> Suspected discontinuity encountered at r=1.20500109e+00 (|T^5| = 6.25087796e+00) ==> Suspected discontinuity encountered at r=1.21500109e+00 (|T^5| = 5.34520647e+00) ==> Suspected discontinuity encountered at r=1.22500109e+00 (|T^5| = 4.57657188e+00) ==> Suspected discontinuity encountered at r=1.23500109e+00 (|T^5| = 3.92341947e+00) ==> Suspected discontinuity encountered at r=1.24500109e+00 (|T^5| = 3.36762453e+00) ==> Suspected discontinuity encountered at r=1.25500109e+00 (|T^5| = 2.89406807e+00) ==> Suspected discontinuity encountered at r=1.26500109e+00 (|T^5| = 2.49011115e+00) ==> Suspected discontinuity encountered at r=1.27500109e+00 (|T^5| = 2.14502522e+00) ==> Suspected discontinuity encountered at r=1.28500109e+00 (|T^5| = 1.84993511e+00) ==> Suspected discontinuity encountered at r=1.29500109e+00 (|T^5| = 1.59723822e+00) ==> Suspected discontinuity encountered at r=1.30500109e+00 (|T^5| = 1.38063691e+00) ==> Suspected discontinuity encountered at r=1.31500109e+00 (|T^5| = 1.19469102e+00) ==> Suspected discontinuity encountered at r=1.32500109e+00 (|T^5| = 1.03494964e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CV.dat") ==> Suspected discontinuity encountered at r=1.16500109e+00 (|T^5| = 1.92462879e+02) ==> Suspected discontinuity encountered at r=1.17500109e+00 (|T^5| = 1.62435991e+02) ==> Suspected discontinuity encountered at r=1.18500109e+00 (|T^5| = 1.37147932e+02) ==> Suspected discontinuity encountered at r=1.19500109e+00 (|T^5| = 1.15992484e+02) ==> Suspected discontinuity encountered at r=1.20500109e+00 (|T^5| = 9.82562272e+01) ==> Suspected discontinuity encountered at r=1.21500109e+00 (|T^5| = 8.33149383e+01) ==> Suspected discontinuity encountered at r=1.22500109e+00 (|T^5| = 7.07638068e+01) ==> Suspected discontinuity encountered at r=1.23500109e+00 (|T^5| = 6.01871654e+01) ==> Suspected discontinuity encountered at r=1.24500109e+00 (|T^5| = 5.12086854e+01) ==> Suspected discontinuity encountered at r=1.25500109e+00 (|T^5| = 4.37218687e+01) ==> Suspected discontinuity encountered at r=1.26500109e+00 (|T^5| = 3.72670043e+01) ==> Suspected discontinuity encountered at r=1.27500109e+00 (|T^5| = 3.18712348e+01) ==> Suspected discontinuity encountered at r=1.28500109e+00 (|T^5| = 2.72913914e+01) ==> Suspected discontinuity encountered at r=1.29500109e+00 (|T^5| = 2.33440836e+01) ==> Suspected discontinuity encountered at r=1.30500109e+00 (|T^5| = 2.00787095e+01) ==> Suspected discontinuity encountered at r=1.31500109e+00 (|T^5| = 1.71810829e+01) ==> Suspected discontinuity encountered at r=1.32500109e+00 (|T^5| = 1.48266977e+01) ==> Suspected discontinuity encountered at r=1.33500109e+00 (|T^5| = 1.27230194e+01) ==> Suspected discontinuity encountered at r=1.34500109e+00 (|T^5| = 1.09917954e+01) ==> Suspected discontinuity encountered at r=1.35500109e+00 (|T^5| = 9.45773552e+00) ==> Suspected discontinuity encountered at r=1.36500109e+00 (|T^5| = 8.18937973e+00) ==> Suspected discontinuity encountered at r=1.37500109e+00 (|T^5| = 7.06548593e+00) ==> Suspected discontinuity encountered at r=1.38500109e+00 (|T^5| = 6.11916883e+00) ==> Suspected discontinuity encountered at r=1.39500109e+00 (|T^5| = 5.30045336e+00) ==> Suspected discontinuity encountered at r=1.40500109e+00 (|T^5| = 4.60045659e+00) ==> Suspected discontinuity encountered at r=1.41500109e+00 (|T^5| = 3.98550059e+00) ==> Suspected discontinuity encountered at r=1.42500109e+00 (|T^5| = 3.47101341e+00) ==> Suspected discontinuity encountered at r=1.43500109e+00 (|T^5| = 3.01485110e+00) ==> Suspected discontinuity encountered at r=1.44500109e+00 (|T^5| = 2.62490550e+00) ==> Suspected discontinuity encountered at r=1.45500109e+00 (|T^5| = 2.28885892e+00) ==> Suspected discontinuity encountered at r=1.46500109e+00 (|T^5| = 1.99693965e+00) ==> Suspected discontinuity encountered at r=1.47500109e+00 (|T^5| = 1.73941532e+00) ==> Suspected discontinuity encountered at r=1.48500109e+00 (|T^5| = 1.52520878e+00) ==> Suspected discontinuity encountered at r=1.49500109e+00 (|T^5| = 1.33188946e+00) ==> Suspected discontinuity encountered at r=1.50500109e+00 (|T^5| = 1.16403444e+00) ==> Suspected discontinuity encountered at r=1.51500109e+00 (|T^5| = 1.02294359e+00) ----------------------------------------------------------------------------------------------------- DIMER C--W ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.38000118e+00 -6.60563576e+00 33 66 none Cutoff separation: 8.48132999e+00 -3.46386843e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -3.46386843e-11 yes 1st-Deriv 4.56586734e-03 ** NO ** 2nd-Deriv -3.76682525e-03 ** NO ** 3rd-Deriv 3.55063273e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.19000,8.48133] at 730 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CW.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CW.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CW.dat") ==> Suspected discontinuity encountered at r=1.21000059e+00 (|T^5| = 1.44977651e+01) ==> Suspected discontinuity encountered at r=1.22000059e+00 (|T^5| = 1.24054210e+01) ==> Suspected discontinuity encountered at r=1.23000059e+00 (|T^5| = 1.06283242e+01) ==> Suspected discontinuity encountered at r=1.24000059e+00 (|T^5| = 9.11721145e+00) ==> Suspected discontinuity encountered at r=1.25000059e+00 (|T^5| = 7.83059537e+00) ==> Suspected discontinuity encountered at r=1.26000059e+00 (|T^5| = 6.73356893e+00) ==> Suspected discontinuity encountered at r=1.27000059e+00 (|T^5| = 5.79716531e+00) ==> Suspected discontinuity encountered at r=1.28000059e+00 (|T^5| = 4.99682331e+00) ==> Suspected discontinuity encountered at r=1.29000059e+00 (|T^5| = 4.31187012e+00) ==> Suspected discontinuity encountered at r=1.30000059e+00 (|T^5| = 3.72511507e+00) ==> Suspected discontinuity encountered at r=1.31000059e+00 (|T^5| = 3.22170672e+00) ==> Suspected discontinuity encountered at r=1.32000059e+00 (|T^5| = 2.78946360e+00) ==> Suspected discontinuity encountered at r=1.33000059e+00 (|T^5| = 2.41776282e+00) ==> Suspected discontinuity encountered at r=1.34000059e+00 (|T^5| = 2.09786958e+00) ==> Suspected discontinuity encountered at r=1.35000059e+00 (|T^5| = 1.82219295e+00) ==> Suspected discontinuity encountered at r=1.36000059e+00 (|T^5| = 1.58438722e+00) ==> Suspected discontinuity encountered at r=1.37000059e+00 (|T^5| = 1.37899663e+00) ==> Suspected discontinuity encountered at r=1.38000059e+00 (|T^5| = 1.20148616e+00) ==> Suspected discontinuity encountered at r=1.39000059e+00 (|T^5| = 1.04779095e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CW.dat") ==> Suspected discontinuity encountered at r=1.21000059e+00 (|T^5| = 2.27003416e+02) ==> Suspected discontinuity encountered at r=1.22000059e+00 (|T^5| = 1.92431682e+02) ==> Suspected discontinuity encountered at r=1.23000059e+00 (|T^5| = 1.63790231e+02) ==> Suspected discontinuity encountered at r=1.24000059e+00 (|T^5| = 1.39198958e+02) ==> Suspected discontinuity encountered at r=1.25000059e+00 (|T^5| = 1.18665716e+02) ==> Suspected discontinuity encountered at r=1.26000059e+00 (|T^5| = 1.01234826e+02) ==> Suspected discontinuity encountered at r=1.27000059e+00 (|T^5| = 8.64473400e+01) ==> Suspected discontinuity encountered at r=1.28000059e+00 (|T^5| = 7.39927934e+01) ==> Suspected discontinuity encountered at r=1.29000059e+00 (|T^5| = 6.32752462e+01) ==> Suspected discontinuity encountered at r=1.30000059e+00 (|T^5| = 5.43116802e+01) ==> Suspected discontinuity encountered at r=1.31000059e+00 (|T^5| = 4.66003532e+01) ==> Suspected discontinuity encountered at r=1.32000059e+00 (|T^5| = 4.00138626e+01) ==> Suspected discontinuity encountered at r=1.33000059e+00 (|T^5| = 3.44601893e+01) ==> Suspected discontinuity encountered at r=1.34000059e+00 (|T^5| = 2.96636095e+01) ==> Suspected discontinuity encountered at r=1.35000059e+00 (|T^5| = 2.55763975e+01) ==> Suspected discontinuity encountered at r=1.36000059e+00 (|T^5| = 2.20767340e+01) ==> Suspected discontinuity encountered at r=1.37000059e+00 (|T^5| = 1.90670327e+01) ==> Suspected discontinuity encountered at r=1.38000059e+00 (|T^5| = 1.65163994e+01) ==> Suspected discontinuity encountered at r=1.39000059e+00 (|T^5| = 1.42685331e+01) ==> Suspected discontinuity encountered at r=1.40000059e+00 (|T^5| = 1.23988967e+01) ==> Suspected discontinuity encountered at r=1.41000059e+00 (|T^5| = 1.07277196e+01) ==> Suspected discontinuity encountered at r=1.42000059e+00 (|T^5| = 9.35594426e+00) ==> Suspected discontinuity encountered at r=1.43000059e+00 (|T^5| = 8.08582830e+00) ==> Suspected discontinuity encountered at r=1.44000059e+00 (|T^5| = 7.07565488e+00) ==> Suspected discontinuity encountered at r=1.45000059e+00 (|T^5| = 6.14751190e+00) ==> Suspected discontinuity encountered at r=1.46000059e+00 (|T^5| = 5.36037649e+00) ==> Suspected discontinuity encountered at r=1.47000059e+00 (|T^5| = 4.67371281e+00) ==> Suspected discontinuity encountered at r=1.48000059e+00 (|T^5| = 4.09507035e+00) ==> Suspected discontinuity encountered at r=1.49000059e+00 (|T^5| = 3.56809489e+00) ==> Suspected discontinuity encountered at r=1.50000059e+00 (|T^5| = 3.12712934e+00) ==> Suspected discontinuity encountered at r=1.51000059e+00 (|T^5| = 2.73892483e+00) ==> Suspected discontinuity encountered at r=1.52000059e+00 (|T^5| = 2.40022759e+00) ==> Suspected discontinuity encountered at r=1.53000059e+00 (|T^5| = 2.10616015e+00) ==> Suspected discontinuity encountered at r=1.54000059e+00 (|T^5| = 1.84849185e+00) ==> Suspected discontinuity encountered at r=1.55000059e+00 (|T^5| = 1.62592798e+00) ==> Suspected discontinuity encountered at r=1.56000059e+00 (|T^5| = 1.42843203e+00) ==> Suspected discontinuity encountered at r=1.57000059e+00 (|T^5| = 1.25993776e+00) ==> Suspected discontinuity encountered at r=1.58000059e+00 (|T^5| = 1.10549532e+00) ==> Suspected discontinuity encountered at r=8.45000059e+00 (|T^5| = 6.39927582e+01) ----------------------------------------------------------------------------------------------------- DIMER C--Xe ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.16000423e+00 -3.89690093e-01 31 62 none Cutoff separation: 7.69736500e+00 -1.40793106e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.40793106e-12 yes 1st-Deriv 2.96787612e-04 ** NO ** 2nd-Deriv -2.69786265e-04 ** NO ** 3rd-Deriv 2.80202500e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.08000,7.69736] at 662 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CXe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CXe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CXe.dat") ==> Suspected discontinuity encountered at r=1.10000212e+00 (|T^5| = 1.62245935e+00) ==> Suspected discontinuity encountered at r=1.11000212e+00 (|T^5| = 1.36699267e+00) ==> Suspected discontinuity encountered at r=1.12000212e+00 (|T^5| = 1.15349834e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CXe.dat") ==> Suspected discontinuity encountered at r=1.10000212e+00 (|T^5| = 2.79249251e+01) ==> Suspected discontinuity encountered at r=1.11000212e+00 (|T^5| = 2.33179540e+01) ==> Suspected discontinuity encountered at r=1.12000212e+00 (|T^5| = 1.95003487e+01) ==> Suspected discontinuity encountered at r=1.13000212e+00 (|T^5| = 1.63351179e+01) ==> Suspected discontinuity encountered at r=1.14000212e+00 (|T^5| = 1.37048989e+01) ==> Suspected discontinuity encountered at r=1.15000212e+00 (|T^5| = 1.15135575e+01) ==> Suspected discontinuity encountered at r=1.16000212e+00 (|T^5| = 9.69084130e+00) ==> Suspected discontinuity encountered at r=1.17000212e+00 (|T^5| = 8.16676472e+00) ==> Suspected discontinuity encountered at r=1.18000212e+00 (|T^5| = 6.88933603e+00) ==> Suspected discontinuity encountered at r=1.19000212e+00 (|T^5| = 5.82723453e+00) ==> Suspected discontinuity encountered at r=1.20000212e+00 (|T^5| = 4.92794781e+00) ==> Suspected discontinuity encountered at r=1.21000212e+00 (|T^5| = 4.17930476e+00) ==> Suspected discontinuity encountered at r=1.22000212e+00 (|T^5| = 3.54520348e+00) ==> Suspected discontinuity encountered at r=1.23000212e+00 (|T^5| = 3.01306029e+00) ==> Suspected discontinuity encountered at r=1.24000212e+00 (|T^5| = 2.56450330e+00) ==> Suspected discontinuity encountered at r=1.25000212e+00 (|T^5| = 2.18427822e+00) ==> Suspected discontinuity encountered at r=1.26000212e+00 (|T^5| = 1.86348318e+00) ==> Suspected discontinuity encountered at r=1.27000212e+00 (|T^5| = 1.59215682e+00) ==> Suspected discontinuity encountered at r=1.28000212e+00 (|T^5| = 1.36123852e+00) ==> Suspected discontinuity encountered at r=1.29000212e+00 (|T^5| = 1.16567361e+00) ----------------------------------------------------------------------------------------------------- DIMER C--Y ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.66000495e+00 -4.18855619e+00 32 64 none Cutoff separation: 9.47917999e+00 -1.72351508e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.72351508e-11 yes 1st-Deriv 2.59034125e-03 ** NO ** 2nd-Deriv -1.91206371e-03 ** NO ** 3rd-Deriv 1.61259695e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.33000,9.47918] at 815 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CY.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CY.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CY.dat") ==> Suspected discontinuity encountered at r=1.35000247e+00 (|T^5| = 4.39284061e+00) ==> Suspected discontinuity encountered at r=1.36000247e+00 (|T^5| = 3.81982924e+00) ==> Suspected discontinuity encountered at r=1.37000247e+00 (|T^5| = 3.32470214e+00) ==> Suspected discontinuity encountered at r=1.38000247e+00 (|T^5| = 2.89686038e+00) ==> Suspected discontinuity encountered at r=1.39000247e+00 (|T^5| = 2.52644380e+00) ==> Suspected discontinuity encountered at r=1.40000247e+00 (|T^5| = 2.20560651e+00) ==> Suspected discontinuity encountered at r=1.41000247e+00 (|T^5| = 1.92735145e+00) ==> Suspected discontinuity encountered at r=1.42000247e+00 (|T^5| = 1.68579724e+00) ==> Suspected discontinuity encountered at r=1.43000247e+00 (|T^5| = 1.47589829e+00) ==> Suspected discontinuity encountered at r=1.44000247e+00 (|T^5| = 1.29332087e+00) ==> Suspected discontinuity encountered at r=1.45000247e+00 (|T^5| = 1.13437394e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CY.dat") ==> Suspected discontinuity encountered at r=1.35000247e+00 (|T^5| = 6.17015605e+01) ==> Suspected discontinuity encountered at r=1.36000247e+00 (|T^5| = 5.32166070e+01) ==> Suspected discontinuity encountered at r=1.37000247e+00 (|T^5| = 4.59303244e+01) ==> Suspected discontinuity encountered at r=1.38000247e+00 (|T^5| = 3.98096463e+01) ==> Suspected discontinuity encountered at r=1.39000247e+00 (|T^5| = 3.44396132e+01) ==> Suspected discontinuity encountered at r=1.40000247e+00 (|T^5| = 2.98202620e+01) ==> Suspected discontinuity encountered at r=1.41000247e+00 (|T^5| = 2.59239204e+01) ==> Suspected discontinuity encountered at r=1.42000247e+00 (|T^5| = 2.24877015e+01) ==> Suspected discontinuity encountered at r=1.43000247e+00 (|T^5| = 1.95501670e+01) ==> Suspected discontinuity encountered at r=1.44000247e+00 (|T^5| = 1.70449904e+01) ==> Suspected discontinuity encountered at r=1.45000247e+00 (|T^5| = 1.47891976e+01) ==> Suspected discontinuity encountered at r=1.46000247e+00 (|T^5| = 1.29553266e+01) ==> Suspected discontinuity encountered at r=1.47000247e+00 (|T^5| = 1.12628841e+01) ==> Suspected discontinuity encountered at r=1.48000247e+00 (|T^5| = 9.87202218e+00) ==> Suspected discontinuity encountered at r=1.49000247e+00 (|T^5| = 8.59184483e+00) ==> Suspected discontinuity encountered at r=1.50000247e+00 (|T^5| = 7.56264496e+00) ==> Suspected discontinuity encountered at r=1.51000247e+00 (|T^5| = 6.58533644e+00) ==> Suspected discontinuity encountered at r=1.52000247e+00 (|T^5| = 5.80211342e+00) ==> Suspected discontinuity encountered at r=1.53000247e+00 (|T^5| = 5.07225974e+00) ==> Suspected discontinuity encountered at r=1.54000247e+00 (|T^5| = 4.45459410e+00) ==> Suspected discontinuity encountered at r=1.55000247e+00 (|T^5| = 3.93428345e+00) ==> Suspected discontinuity encountered at r=1.56000247e+00 (|T^5| = 3.43074643e+00) ==> Suspected discontinuity encountered at r=1.57000247e+00 (|T^5| = 3.04888175e+00) ==> Suspected discontinuity encountered at r=1.58000247e+00 (|T^5| = 2.66508921e+00) ==> Suspected discontinuity encountered at r=1.59000247e+00 (|T^5| = 2.36223309e+00) ==> Suspected discontinuity encountered at r=1.60000247e+00 (|T^5| = 2.07684680e+00) ==> Suspected discontinuity encountered at r=1.61000247e+00 (|T^5| = 1.83907866e+00) ==> Suspected discontinuity encountered at r=1.62000247e+00 (|T^5| = 1.62431874e+00) ==> Suspected discontinuity encountered at r=1.63000247e+00 (|T^5| = 1.43350262e+00) ==> Suspected discontinuity encountered at r=1.64000247e+00 (|T^5| = 1.27356863e+00) ==> Suspected discontinuity encountered at r=1.65000247e+00 (|T^5| = 1.12280902e+00) ==> Suspected discontinuity encountered at r=1.66000247e+00 (|T^5| = 1.00230067e+00) ----------------------------------------------------------------------------------------------------- DIMER C--Yb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.63000154e+00 -9.10472005e-01 32 64 none Cutoff separation: 9.37223000e+00 -1.03292147e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.03292147e-12 yes 1st-Deriv 5.69502202e-04 ** NO ** 2nd-Deriv -4.25175876e-04 ** NO ** 3rd-Deriv 3.62676917e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.31500,9.37223] at 806 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CYb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CYb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CYb.dat") ==> Suspected discontinuity encountered at r=1.33500077e+00 (|T^5| = 1.02979326e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CYb.dat") ==> Suspected discontinuity encountered at r=1.33500077e+00 (|T^5| = 1.45990650e+01) ==> Suspected discontinuity encountered at r=1.34500077e+00 (|T^5| = 1.25926191e+01) ==> Suspected discontinuity encountered at r=1.35500077e+00 (|T^5| = 1.08774471e+01) ==> Suspected discontinuity encountered at r=1.36500077e+00 (|T^5| = 9.36080264e+00) ==> Suspected discontinuity encountered at r=1.37500077e+00 (|T^5| = 8.12807807e+00) ==> Suspected discontinuity encountered at r=1.38500077e+00 (|T^5| = 7.01252366e+00) ==> Suspected discontinuity encountered at r=1.39500077e+00 (|T^5| = 6.07822820e+00) ==> Suspected discontinuity encountered at r=1.40500077e+00 (|T^5| = 5.28199244e+00) ==> Suspected discontinuity encountered at r=1.41500077e+00 (|T^5| = 4.57104377e+00) ==> Suspected discontinuity encountered at r=1.42500077e+00 (|T^5| = 3.98331484e+00) ==> Suspected discontinuity encountered at r=1.43500077e+00 (|T^5| = 3.46001179e+00) ==> Suspected discontinuity encountered at r=1.44500077e+00 (|T^5| = 3.00853786e+00) ==> Suspected discontinuity encountered at r=1.45500077e+00 (|T^5| = 2.63214450e+00) ==> Suspected discontinuity encountered at r=1.46500077e+00 (|T^5| = 2.28495521e+00) ==> Suspected discontinuity encountered at r=1.47500077e+00 (|T^5| = 2.00466148e+00) ==> Suspected discontinuity encountered at r=1.48500077e+00 (|T^5| = 1.74355437e+00) ==> Suspected discontinuity encountered at r=1.49500077e+00 (|T^5| = 1.53038172e+00) ==> Suspected discontinuity encountered at r=1.50500077e+00 (|T^5| = 1.33895672e+00) ==> Suspected discontinuity encountered at r=1.51500077e+00 (|T^5| = 1.17217983e+00) ==> Suspected discontinuity encountered at r=1.52500077e+00 (|T^5| = 1.02760682e+00) ----------------------------------------------------------------------------------------------------- DIMER C--Zn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.98000060e+00 -1.10348394e+00 32 64 none Cutoff separation: 7.05591501e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 9.16806364e-04 ** NO ** 2nd-Deriv -9.09196842e-04 ** NO ** 3rd-Deriv 1.02935295e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [0.99000,7.05592] at 607 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CZn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CZn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CZn.dat") ==> Suspected discontinuity encountered at r=1.01000030e+00 (|T^5| = 8.13415075e+00) ==> Suspected discontinuity encountered at r=1.02000030e+00 (|T^5| = 6.75031773e+00) ==> Suspected discontinuity encountered at r=1.03000030e+00 (|T^5| = 5.61208420e+00) ==> Suspected discontinuity encountered at r=1.04000030e+00 (|T^5| = 4.67404061e+00) ==> Suspected discontinuity encountered at r=1.05000030e+00 (|T^5| = 3.89958889e+00) ==> Suspected discontinuity encountered at r=1.06000030e+00 (|T^5| = 3.25901397e+00) ==> Suspected discontinuity encountered at r=1.07000030e+00 (|T^5| = 2.72822854e+00) ==> Suspected discontinuity encountered at r=1.08000030e+00 (|T^5| = 2.28766051e+00) ==> Suspected discontinuity encountered at r=1.09000030e+00 (|T^5| = 1.92132124e+00) ==> Suspected discontinuity encountered at r=1.10000030e+00 (|T^5| = 1.61621900e+00) ==> Suspected discontinuity encountered at r=1.11000030e+00 (|T^5| = 1.36167337e+00) ==> Suspected discontinuity encountered at r=1.12000030e+00 (|T^5| = 1.14897675e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CZn.dat") ==> Suspected discontinuity encountered at r=1.01000030e+00 (|T^5| = 1.52442084e+02) ==> Suspected discontinuity encountered at r=1.02000030e+00 (|T^5| = 1.25269492e+02) ==> Suspected discontinuity encountered at r=1.03000030e+00 (|T^5| = 1.03143006e+02) ==> Suspected discontinuity encountered at r=1.04000030e+00 (|T^5| = 8.50719842e+01) ==> Suspected discontinuity encountered at r=1.05000030e+00 (|T^5| = 7.03232865e+01) ==> Suspected discontinuity encountered at r=1.06000030e+00 (|T^5| = 5.81961528e+01) ==> Suspected discontinuity encountered at r=1.07000030e+00 (|T^5| = 4.82818669e+01) ==> Suspected discontinuity encountered at r=1.08000030e+00 (|T^5| = 4.01091035e+01) ==> Suspected discontinuity encountered at r=1.09000030e+00 (|T^5| = 3.33724298e+01) ==> Suspected discontinuity encountered at r=1.10000030e+00 (|T^5| = 2.78268126e+01) ==> Suspected discontinuity encountered at r=1.11000030e+00 (|T^5| = 2.32302117e+01) ==> Suspected discontinuity encountered at r=1.12000030e+00 (|T^5| = 1.94288515e+01) ==> Suspected discontinuity encountered at r=1.13000030e+00 (|T^5| = 1.62736069e+01) ==> Suspected discontinuity encountered at r=1.14000030e+00 (|T^5| = 1.36540998e+01) ==> Suspected discontinuity encountered at r=1.15000030e+00 (|T^5| = 1.14693318e+01) ==> Suspected discontinuity encountered at r=1.16000030e+00 (|T^5| = 9.65456129e+00) ==> Suspected discontinuity encountered at r=1.17000030e+00 (|T^5| = 8.13324523e+00) ==> Suspected discontinuity encountered at r=1.18000030e+00 (|T^5| = 6.86663660e+00) ==> Suspected discontinuity encountered at r=1.19000030e+00 (|T^5| = 5.80009507e+00) ==> Suspected discontinuity encountered at r=1.20000030e+00 (|T^5| = 4.91160180e+00) ==> Suspected discontinuity encountered at r=1.21000030e+00 (|T^5| = 4.16100343e+00) ==> Suspected discontinuity encountered at r=1.22000030e+00 (|T^5| = 3.53198113e+00) ==> Suspected discontinuity encountered at r=1.23000030e+00 (|T^5| = 2.99971853e+00) ==> Suspected discontinuity encountered at r=1.24000030e+00 (|T^5| = 2.55504862e+00) ==> Suspected discontinuity encountered at r=1.25000030e+00 (|T^5| = 2.17465585e+00) ==> Suspected discontinuity encountered at r=1.26000030e+00 (|T^5| = 1.85625256e+00) ==> Suspected discontinuity encountered at r=1.27000030e+00 (|T^5| = 1.58430416e+00) ==> Suspected discontinuity encountered at r=1.28000030e+00 (|T^5| = 1.35666623e+00) ==> Suspected discontinuity encountered at r=1.29000030e+00 (|T^5| = 1.15981993e+00) ----------------------------------------------------------------------------------------------------- DIMER C--Zr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.51000473e+00 -4.40476200e+00 32 64 none Cutoff separation: 8.94462999e+00 -1.50698230e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.50698230e-11 yes 1st-Deriv 2.88686441e-03 ** NO ** 2nd-Deriv -2.25829230e-03 ** NO ** 3rd-Deriv 2.01842221e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.25500,8.94463] at 769 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CZr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CZr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CZr.dat") ==> Suspected discontinuity encountered at r=1.27500237e+00 (|T^5| = 6.79519144e+00) ==> Suspected discontinuity encountered at r=1.28500237e+00 (|T^5| = 5.86044553e+00) ==> Suspected discontinuity encountered at r=1.29500237e+00 (|T^5| = 5.06015931e+00) ==> Suspected discontinuity encountered at r=1.30500237e+00 (|T^5| = 4.37401529e+00) ==> Suspected discontinuity encountered at r=1.31500237e+00 (|T^5| = 3.78516112e+00) ==> Suspected discontinuity encountered at r=1.32500237e+00 (|T^5| = 3.27905188e+00) ==> Suspected discontinuity encountered at r=1.33500237e+00 (|T^5| = 2.84379651e+00) ==> Suspected discontinuity encountered at r=1.34500237e+00 (|T^5| = 2.46880609e+00) ==> Suspected discontinuity encountered at r=1.35500237e+00 (|T^5| = 2.14557561e+00) ==> Suspected discontinuity encountered at r=1.36500237e+00 (|T^5| = 1.86655294e+00) ==> Suspected discontinuity encountered at r=1.37500237e+00 (|T^5| = 1.62545227e+00) ==> Suspected discontinuity encountered at r=1.38500237e+00 (|T^5| = 1.41690937e+00) ==> Suspected discontinuity encountered at r=1.39500237e+00 (|T^5| = 1.23636088e+00) ==> Suspected discontinuity encountered at r=1.40500237e+00 (|T^5| = 1.07981714e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CZr.dat") ==> Suspected discontinuity encountered at r=1.27500237e+00 (|T^5| = 1.00880480e+02) ==> Suspected discontinuity encountered at r=1.28500237e+00 (|T^5| = 8.63893956e+01) ==> Suspected discontinuity encountered at r=1.29500237e+00 (|T^5| = 7.40493222e+01) ==> Suspected discontinuity encountered at r=1.30500237e+00 (|T^5| = 6.34584237e+01) ==> Suspected discontinuity encountered at r=1.31500237e+00 (|T^5| = 5.45448964e+01) ==> Suspected discontinuity encountered at r=1.32500237e+00 (|T^5| = 4.68743886e+01) ==> Suspected discontinuity encountered at r=1.33500237e+00 (|T^5| = 4.03854542e+01) ==> Suspected discontinuity encountered at r=1.34500237e+00 (|T^5| = 3.47192182e+01) ==> Suspected discontinuity encountered at r=1.35500237e+00 (|T^5| = 3.00645943e+01) ==> Suspected discontinuity encountered at r=1.36500237e+00 (|T^5| = 2.58684740e+01) ==> Suspected discontinuity encountered at r=1.37500237e+00 (|T^5| = 2.24022005e+01) ==> Suspected discontinuity encountered at r=1.38500237e+00 (|T^5| = 1.94100754e+01) ==> Suspected discontinuity encountered at r=1.39500237e+00 (|T^5| = 1.67687646e+01) ==> Suspected discontinuity encountered at r=1.40500237e+00 (|T^5| = 1.45742608e+01) ==> Suspected discontinuity encountered at r=1.41500237e+00 (|T^5| = 1.26462775e+01) ==> Suspected discontinuity encountered at r=1.42500237e+00 (|T^5| = 1.09837232e+01) ==> Suspected discontinuity encountered at r=1.43500237e+00 (|T^5| = 9.55553229e+00) ==> Suspected discontinuity encountered at r=1.44500237e+00 (|T^5| = 8.31863745e+00) ==> Suspected discontinuity encountered at r=1.45500237e+00 (|T^5| = 7.25506460e+00) ==> Suspected discontinuity encountered at r=1.46500237e+00 (|T^5| = 6.32183889e+00) ==> Suspected discontinuity encountered at r=1.47500237e+00 (|T^5| = 5.52312131e+00) ==> Suspected discontinuity encountered at r=1.48500237e+00 (|T^5| = 4.82441749e+00) ==> Suspected discontinuity encountered at r=1.49500237e+00 (|T^5| = 4.22455358e+00) ==> Suspected discontinuity encountered at r=1.50500237e+00 (|T^5| = 3.69061726e+00) ==> Suspected discontinuity encountered at r=1.51500237e+00 (|T^5| = 3.24309561e+00) ==> Suspected discontinuity encountered at r=1.52500237e+00 (|T^5| = 2.83360719e+00) ==> Suspected discontinuity encountered at r=1.53500237e+00 (|T^5| = 2.49992041e+00) ==> Suspected discontinuity encountered at r=1.54500237e+00 (|T^5| = 2.18018890e+00) ==> Suspected discontinuity encountered at r=1.55500237e+00 (|T^5| = 1.93473362e+00) ==> Suspected discontinuity encountered at r=1.56500237e+00 (|T^5| = 1.68789346e+00) ==> Suspected discontinuity encountered at r=1.57500237e+00 (|T^5| = 1.49396757e+00) ==> Suspected discontinuity encountered at r=1.58500237e+00 (|T^5| = 1.31290060e+00) ==> Suspected discontinuity encountered at r=1.59500237e+00 (|T^5| = 1.16187442e+00) ==> Suspected discontinuity encountered at r=1.60500237e+00 (|T^5| = 1.02268252e+00) ----------------------------------------------------------------------------------------------------- DIMER Ca--Cd ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.19999899e+00 -7.06976333e-02 34 68 none Cutoff separation: 1.14035500e+01 -2.69130692e-14 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.69130692e-14 yes 1st-Deriv 3.63426655e-05 ** NO ** 2nd-Deriv -2.22993836e-05 ** NO ** 3rd-Deriv 1.56331692e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.60000,11.40355] at 981 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CaCd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CaCd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CaCd.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CaCd.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ca--Ce ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.79999986e+00 -5.83378211e-01 35 70 none Cutoff separation: 1.35417000e+01 -8.89220121e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -8.89220121e-13 yes 1st-Deriv 2.52541479e-04 ** NO ** 2nd-Deriv -1.30489534e-04 ** NO ** 3rd-Deriv 7.70365338e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.90000,13.54170] at 1165 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CaCe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CaCe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CaCe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CaCe.dat") ==> Suspected discontinuity encountered at r=1.35099999e+01 (|T^5| = 2.68665865e+00) ----------------------------------------------------------------------------------------------------- DIMER Ca--Cf ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.43999822e+00 -2.86774144e-01 33 66 none Cutoff separation: 1.22588000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.37134549e-04 ** NO ** 2nd-Deriv -7.82740659e-05 ** NO ** 3rd-Deriv 5.10360444e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.72000,12.25880] at 1054 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CaCf.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CaCf.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CaCf.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CaCf.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ca--Cl ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.77999614e+00 -7.70503855e-01 34 68 none Cutoff separation: 9.90681499e+00 -2.29738450e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -2.29738450e-12 yes 1st-Deriv 4.55926628e-04 ** NO ** 2nd-Deriv -3.22015708e-04 ** NO ** 3rd-Deriv 2.59858696e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.39000,9.90681] at 852 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CaCl.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CaCl.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CaCl.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CaCl.dat") ==> Suspected discontinuity encountered at r=1.40999807e+00 (|T^5| = 8.09997208e+00) ==> Suspected discontinuity encountered at r=1.41999807e+00 (|T^5| = 7.01798804e+00) ==> Suspected discontinuity encountered at r=1.42999807e+00 (|T^5| = 6.11512114e+00) ==> Suspected discontinuity encountered at r=1.43999807e+00 (|T^5| = 5.32250517e+00) ==> Suspected discontinuity encountered at r=1.44999807e+00 (|T^5| = 4.62469530e+00) ==> Suspected discontinuity encountered at r=1.45999807e+00 (|T^5| = 4.04310381e+00) ==> Suspected discontinuity encountered at r=1.46999807e+00 (|T^5| = 3.52336678e+00) ==> Suspected discontinuity encountered at r=1.47999807e+00 (|T^5| = 3.07646038e+00) ==> Suspected discontinuity encountered at r=1.48999807e+00 (|T^5| = 2.69928755e+00) ==> Suspected discontinuity encountered at r=1.49999807e+00 (|T^5| = 2.34503042e+00) ==> Suspected discontinuity encountered at r=1.50999807e+00 (|T^5| = 2.07335075e+00) ==> Suspected discontinuity encountered at r=1.51999807e+00 (|T^5| = 1.80134091e+00) ==> Suspected discontinuity encountered at r=1.52999807e+00 (|T^5| = 1.59270398e+00) ==> Suspected discontinuity encountered at r=1.53999807e+00 (|T^5| = 1.38927874e+00) ==> Suspected discontinuity encountered at r=1.54999807e+00 (|T^5| = 1.22634599e+00) ==> Suspected discontinuity encountered at r=1.55999807e+00 (|T^5| = 1.07785540e+00) ----------------------------------------------------------------------------------------------------- DIMER Ca--Cm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.44999936e+00 -5.00221421e-01 33 66 none Cutoff separation: 1.22944500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.38509587e-04 ** NO ** 2nd-Deriv -1.35744897e-04 ** NO ** 3rd-Deriv 8.82387406e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.72500,12.29445] at 1057 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CaCm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CaCm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CaCm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CaCm.dat") ==> Suspected discontinuity encountered at r=1.74499968e+00 (|T^5| = 1.00512093e+00) ----------------------------------------------------------------------------------------------------- DIMER Ca--Cn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.97999643e+00 -7.35686889e-02 34 68 none Cutoff separation: 1.06195350e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 4.06108534e-05 ** NO ** 2nd-Deriv -2.67595695e-05 ** NO ** 3rd-Deriv 2.01355947e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.49000,10.61954] at 913 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CaCn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CaCn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CaCn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CaCn.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ca--Co ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.01999536e+00 -4.11329287e-01 34 68 none Cutoff separation: 1.07620800e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.24051039e-04 ** NO ** 2nd-Deriv -1.45674511e-04 ** NO ** 3rd-Deriv 1.08174529e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.51000,10.76208] at 926 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CaCo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CaCo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CaCo.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CaCo.dat") ==> Suspected discontinuity encountered at r=1.52999768e+00 (|T^5| = 2.29134073e+00) ==> Suspected discontinuity encountered at r=1.53999768e+00 (|T^5| = 2.01462169e+00) ==> Suspected discontinuity encountered at r=1.54999768e+00 (|T^5| = 1.75952713e+00) ==> Suspected discontinuity encountered at r=1.55999768e+00 (|T^5| = 1.55931691e+00) ==> Suspected discontinuity encountered at r=1.56999768e+00 (|T^5| = 1.36600106e+00) ==> Suspected discontinuity encountered at r=1.57999768e+00 (|T^5| = 1.20659270e+00) ==> Suspected discontinuity encountered at r=1.58999768e+00 (|T^5| = 1.06205554e+00) ==> Suspected discontinuity encountered at r=1.07299977e+01 (|T^5| = 3.74207043e+00) ----------------------------------------------------------------------------------------------------- DIMER Ca--Cr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.14999892e+00 -4.51111755e-01 33 66 none Cutoff separation: 1.12253450e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.35581905e-04 ** NO ** 2nd-Deriv -1.46847646e-04 ** NO ** 3rd-Deriv 1.04552273e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.57500,11.22535] at 966 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CaCr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CaCr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CaCr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CaCr.dat") ==> Suspected discontinuity encountered at r=1.59499946e+00 (|T^5| = 1.81870144e+00) ==> Suspected discontinuity encountered at r=1.60499946e+00 (|T^5| = 1.60139494e+00) ==> Suspected discontinuity encountered at r=1.61499946e+00 (|T^5| = 1.41826365e+00) ==> Suspected discontinuity encountered at r=1.62499946e+00 (|T^5| = 1.24792884e+00) ==> Suspected discontinuity encountered at r=1.63499946e+00 (|T^5| = 1.11277307e+00) ----------------------------------------------------------------------------------------------------- DIMER Ca--Cs ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.20000044e+00 -2.34886685e-01 34 68 none Cutoff separation: 1.49671000e+01 -4.27589089e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -4.27589089e-13 yes 1st-Deriv 9.19992195e-05 ** NO ** 2nd-Deriv -4.30093254e-05 ** NO ** 3rd-Deriv 2.29730793e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [2.10000,14.96710] at 1287 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CaCs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CaCs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CaCs.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CaCs.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ca--Cu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.07999657e+00 -5.20336448e-01 34 68 none Cutoff separation: 1.09758950e+01 -1.89567763e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.89567763e-13 yes 1st-Deriv 2.77906941e-04 ** NO ** 2nd-Deriv -1.77164051e-04 ** NO ** 3rd-Deriv 1.29041648e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.54000,10.97589] at 944 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CaCu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CaCu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CaCu.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CaCu.dat") ==> Suspected discontinuity encountered at r=1.55999829e+00 (|T^5| = 2.49755656e+00) ==> Suspected discontinuity encountered at r=1.56999829e+00 (|T^5| = 2.18326399e+00) ==> Suspected discontinuity encountered at r=1.57999829e+00 (|T^5| = 1.93369395e+00) ==> Suspected discontinuity encountered at r=1.58999829e+00 (|T^5| = 1.70525284e+00) ==> Suspected discontinuity encountered at r=1.59999829e+00 (|T^5| = 1.49912605e+00) ==> Suspected discontinuity encountered at r=1.60999829e+00 (|T^5| = 1.32785796e+00) ==> Suspected discontinuity encountered at r=1.61999829e+00 (|T^5| = 1.17355547e+00) ==> Suspected discontinuity encountered at r=1.62999829e+00 (|T^5| = 1.03609598e+00) ----------------------------------------------------------------------------------------------------- DIMER Ca--Db ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.24999906e+00 -6.90739440e-01 33 66 none Cutoff separation: 1.15817000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.49623635e-04 ** NO ** 2nd-Deriv -2.11226527e-04 ** NO ** 3rd-Deriv 1.45771382e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.62500,11.58170] at 996 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CaDb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CaDb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CaDb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CaDb.dat") ==> Suspected discontinuity encountered at r=1.64499953e+00 (|T^5| = 2.18679010e+00) ==> Suspected discontinuity encountered at r=1.65499953e+00 (|T^5| = 1.93196269e+00) ==> Suspected discontinuity encountered at r=1.66499953e+00 (|T^5| = 1.72629156e+00) ==> Suspected discontinuity encountered at r=1.67499953e+00 (|T^5| = 1.51365957e+00) ==> Suspected discontinuity encountered at r=1.68499953e+00 (|T^5| = 1.35987864e+00) ==> Suspected discontinuity encountered at r=1.69499953e+00 (|T^5| = 1.19689314e+00) ==> Suspected discontinuity encountered at r=1.70499953e+00 (|T^5| = 1.08128339e+00) ----------------------------------------------------------------------------------------------------- DIMER Ca--Ds ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.03999764e+00 -6.11744223e-01 34 68 none Cutoff separation: 1.08333500e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.31026748e-04 ** NO ** 2nd-Deriv -2.13815195e-04 ** NO ** 3rd-Deriv 1.57719006e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.52000,10.83335] at 932 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CaDs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CaDs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CaDs.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CaDs.dat") ==> Suspected discontinuity encountered at r=1.53999882e+00 (|T^5| = 3.22873094e+00) ==> Suspected discontinuity encountered at r=1.54999882e+00 (|T^5| = 2.84427343e+00) ==> Suspected discontinuity encountered at r=1.55999882e+00 (|T^5| = 2.50940588e+00) ==> Suspected discontinuity encountered at r=1.56999882e+00 (|T^5| = 2.19247999e+00) ==> Suspected discontinuity encountered at r=1.57999882e+00 (|T^5| = 1.94766541e+00) ==> Suspected discontinuity encountered at r=1.58999882e+00 (|T^5| = 1.70672851e+00) ==> Suspected discontinuity encountered at r=1.59999882e+00 (|T^5| = 1.51373243e+00) ==> Suspected discontinuity encountered at r=1.60999882e+00 (|T^5| = 1.33036406e+00) ==> Suspected discontinuity encountered at r=1.61999882e+00 (|T^5| = 1.17969870e+00) ==> Suspected discontinuity encountered at r=1.62999882e+00 (|T^5| = 1.04143777e+00) ==> Suspected discontinuity encountered at r=1.07999988e+01 (|T^5| = 2.64581887e+00) ----------------------------------------------------------------------------------------------------- DIMER Ca--Dy ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.67999744e+00 -3.02286488e-01 34 68 none Cutoff separation: 1.31140500e+01 -5.31968295e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -5.31968295e-13 yes 1st-Deriv 1.35126130e-04 ** NO ** 2nd-Deriv -7.20972426e-05 ** NO ** 3rd-Deriv 4.39517390e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.84000,13.11405] at 1128 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CaDy.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CaDy.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CaDy.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CaDy.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ca--Er ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.64999964e+00 -3.12773775e-01 34 68 none Cutoff separation: 1.30071500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.40963138e-04 ** NO ** 2nd-Deriv -7.58302027e-05 ** NO ** 3rd-Deriv 4.66034647e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.82500,13.00715] at 1119 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CaEr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CaEr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CaEr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CaEr.dat") ==> Suspected discontinuity encountered at r=1.29749998e+01 (|T^5| = 1.97961036e+00) ----------------------------------------------------------------------------------------------------- DIMER Ca--Es ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.41000042e+00 -2.86774144e-01 33 67 none Cutoff separation: 1.21519000e+01 -4.46500584e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -4.46500584e-13 yes 1st-Deriv 1.38340910e-04 ** NO ** 2nd-Deriv -7.96567517e-05 ** NO ** 3rd-Deriv 5.24049913e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.70500,12.15190] at 1045 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CaEs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CaEs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CaEs.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CaEs.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ca--Eu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.73999864e+00 -2.38599589e-01 35 70 none Cutoff separation: 1.33278500e+01 -3.90797258e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -3.90797258e-13 yes 1st-Deriv 1.04947245e-04 ** NO ** 2nd-Deriv -5.50968914e-05 ** NO ** 3rd-Deriv 3.30492216e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.87000,13.32785] at 1146 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CaEu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CaEu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CaEu.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CaEu.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ca--F ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.32999550e+00 -4.61146420e-01 32 64 none Cutoff separation: 8.30320000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.25569664e-04 ** NO ** 2nd-Deriv -2.74362046e-04 ** NO ** 3rd-Deriv 2.64005513e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.16500,8.30320] at 714 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CaF.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CaF.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CaF.dat") ==> Suspected discontinuity encountered at r=1.18499775e+00 (|T^5| = 1.16476296e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CaF.dat") ==> Suspected discontinuity encountered at r=1.18499775e+00 (|T^5| = 1.86126300e+01) ==> Suspected discontinuity encountered at r=1.19499775e+00 (|T^5| = 1.57454547e+01) ==> Suspected discontinuity encountered at r=1.20499775e+00 (|T^5| = 1.33332801e+01) ==> Suspected discontinuity encountered at r=1.21499775e+00 (|T^5| = 1.13041977e+01) ==> Suspected discontinuity encountered at r=1.22499775e+00 (|T^5| = 9.61017897e+00) ==> Suspected discontinuity encountered at r=1.23499775e+00 (|T^5| = 8.16243254e+00) ==> Suspected discontinuity encountered at r=1.24499775e+00 (|T^5| = 6.95526391e+00) ==> Suspected discontinuity encountered at r=1.25499775e+00 (|T^5| = 5.92852850e+00) ==> Suspected discontinuity encountered at r=1.26499775e+00 (|T^5| = 5.06106499e+00) ==> Suspected discontinuity encountered at r=1.27499775e+00 (|T^5| = 4.32636623e+00) ==> Suspected discontinuity encountered at r=1.28499775e+00 (|T^5| = 3.70068559e+00) ==> Suspected discontinuity encountered at r=1.29499775e+00 (|T^5| = 3.17229865e+00) ==> Suspected discontinuity encountered at r=1.30499775e+00 (|T^5| = 2.72095801e+00) ==> Suspected discontinuity encountered at r=1.31499775e+00 (|T^5| = 2.33552298e+00) ==> Suspected discontinuity encountered at r=1.32499775e+00 (|T^5| = 2.00946927e+00) ==> Suspected discontinuity encountered at r=1.33499775e+00 (|T^5| = 1.72949849e+00) ==> Suspected discontinuity encountered at r=1.34499775e+00 (|T^5| = 1.48899238e+00) ==> Suspected discontinuity encountered at r=1.35499775e+00 (|T^5| = 1.28660046e+00) ==> Suspected discontinuity encountered at r=1.36499775e+00 (|T^5| = 1.10889524e+00) ----------------------------------------------------------------------------------------------------- DIMER Ca--Fe ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.07999657e+00 -3.96031517e-01 34 68 none Cutoff separation: 1.09758950e+01 -1.44281288e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.44281288e-13 yes 1st-Deriv 2.11516814e-04 ** NO ** 2nd-Deriv -1.34840733e-04 ** NO ** 3rd-Deriv 9.82144529e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.54000,10.97589] at 944 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CaFe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CaFe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CaFe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CaFe.dat") ==> Suspected discontinuity encountered at r=1.55999829e+00 (|T^5| = 1.90010276e+00) ==> Suspected discontinuity encountered at r=1.56999829e+00 (|T^5| = 1.66261102e+00) ==> Suspected discontinuity encountered at r=1.57999829e+00 (|T^5| = 1.47120973e+00) ==> Suspected discontinuity encountered at r=1.58999829e+00 (|T^5| = 1.29778827e+00) ==> Suspected discontinuity encountered at r=1.59999829e+00 (|T^5| = 1.14112481e+00) ==> Suspected discontinuity encountered at r=1.60999829e+00 (|T^5| = 1.01077306e+00) ----------------------------------------------------------------------------------------------------- DIMER Ca--Fl ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.18999785e+00 -3.19957053e-01 33 66 none Cutoff separation: 1.13679000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.64993012e-04 ** NO ** 2nd-Deriv -1.01557242e-04 ** NO ** 3rd-Deriv 7.13989255e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.59500,11.36790] at 978 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CaFl.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CaFl.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CaFl.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CaFl.dat") ==> Suspected discontinuity encountered at r=1.61499893e+00 (|T^5| = 1.17024446e+00) ==> Suspected discontinuity encountered at r=1.62499893e+00 (|T^5| = 1.03314059e+00) ==> Suspected discontinuity encountered at r=1.13349989e+01 (|T^5| = 2.33219612e+00) ----------------------------------------------------------------------------------------------------- DIMER Ca--Fm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.42999707e+00 -2.96723256e-01 33 66 none Cutoff separation: 1.22231500e+01 -5.70628343e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -5.70628343e-13 yes 1st-Deriv 1.42306734e-04 ** NO ** 2nd-Deriv -8.14626362e-05 ** NO ** 3rd-Deriv 5.32806569e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.71500,12.22315] at 1051 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CaFm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CaFm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CaFm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CaFm.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ca--Fr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.35999617e+00 -2.22833079e-01 34 68 none Cutoff separation: 1.55373000e+01 -1.84426422e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.84426422e-13 yes 1st-Deriv 8.40738240e-05 ** NO ** 2nd-Deriv -3.78618125e-05 ** NO ** 3rd-Deriv 1.94813966e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [2.18000,15.53730] at 1336 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CaFr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CaFr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CaFr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CaFr.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ca--Ga ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.97999643e+00 -3.75395024e-01 34 68 none Cutoff separation: 1.06195350e+01 -7.20203899e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -7.20203899e-13 yes 1st-Deriv 2.07222936e-04 ** NO ** 2nd-Deriv -1.36536408e-04 ** NO ** 3rd-Deriv 1.02786771e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.49000,10.61953] at 913 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CaGa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CaGa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CaGa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CaGa.dat") ==> Suspected discontinuity encountered at r=1.50999822e+00 (|T^5| = 2.31208802e+00) ==> Suspected discontinuity encountered at r=1.51999822e+00 (|T^5| = 2.03108479e+00) ==> Suspected discontinuity encountered at r=1.52999822e+00 (|T^5| = 1.77583989e+00) ==> Suspected discontinuity encountered at r=1.53999822e+00 (|T^5| = 1.56994267e+00) ==> Suspected discontinuity encountered at r=1.54999822e+00 (|T^5| = 1.36772827e+00) ==> Suspected discontinuity encountered at r=1.55999822e+00 (|T^5| = 1.21212473e+00) ==> Suspected discontinuity encountered at r=1.56999822e+00 (|T^5| = 1.06353699e+00) ----------------------------------------------------------------------------------------------------- DIMER Ca--Gd ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.71999638e+00 -5.27279672e-01 35 71 none Cutoff separation: 1.32566000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.33165524e-04 ** NO ** 2nd-Deriv -1.23070215e-04 ** NO ** 3rd-Deriv 7.41989786e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.86000,13.25660] at 1140 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CaGd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CaGd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CaGd.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CaGd.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ca--Ge ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.95999976e+00 -5.98130911e-01 34 68 none Cutoff separation: 1.05482650e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.32408576e-04 ** NO ** 2nd-Deriv -2.20514197e-04 ** NO ** 3rd-Deriv 1.67045865e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.48000,10.54827] at 907 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CaGe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CaGe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CaGe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CaGe.dat") ==> Suspected discontinuity encountered at r=1.49999988e+00 (|T^5| = 3.87658655e+00) ==> Suspected discontinuity encountered at r=1.50999988e+00 (|T^5| = 3.40771161e+00) ==> Suspected discontinuity encountered at r=1.51999988e+00 (|T^5| = 2.97909729e+00) ==> Suspected discontinuity encountered at r=1.52999988e+00 (|T^5| = 2.61722125e+00) ==> Suspected discontinuity encountered at r=1.53999988e+00 (|T^5| = 2.29507964e+00) ==> Suspected discontinuity encountered at r=1.54999988e+00 (|T^5| = 2.02154497e+00) ==> Suspected discontinuity encountered at r=1.55999988e+00 (|T^5| = 1.77641409e+00) ==> Suspected discontinuity encountered at r=1.56999988e+00 (|T^5| = 1.56298354e+00) ==> Suspected discontinuity encountered at r=1.57999988e+00 (|T^5| = 1.37507424e+00) ==> Suspected discontinuity encountered at r=1.58999988e+00 (|T^5| = 1.21854783e+00) ==> Suspected discontinuity encountered at r=1.59999988e+00 (|T^5| = 1.06956862e+00) ----------------------------------------------------------------------------------------------------- DIMER Ca--H ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.06999792e+00 -7.70040552e-01 31 62 none Cutoff separation: 7.37666500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 6.11935757e-04 ** NO ** 2nd-Deriv -5.80442848e-04 ** NO ** 3rd-Deriv 6.28833960e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.03500,7.37667] at 635 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CaH.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CaH.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CaH.dat") ==> Suspected discontinuity encountered at r=1.05499896e+00 (|T^5| = 4.24123520e+00) ==> Suspected discontinuity encountered at r=1.06499896e+00 (|T^5| = 3.54757928e+00) ==> Suspected discontinuity encountered at r=1.07499896e+00 (|T^5| = 2.97230645e+00) ==> Suspected discontinuity encountered at r=1.08499896e+00 (|T^5| = 2.49437873e+00) ==> Suspected discontinuity encountered at r=1.09499896e+00 (|T^5| = 2.09664760e+00) ==> Suspected discontinuity encountered at r=1.10499896e+00 (|T^5| = 1.76511590e+00) ==> Suspected discontinuity encountered at r=1.11499896e+00 (|T^5| = 1.48828743e+00) ==> Suspected discontinuity encountered at r=1.12499896e+00 (|T^5| = 1.25679007e+00) ==> Suspected discontinuity encountered at r=1.13499896e+00 (|T^5| = 1.06287318e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CaH.dat") ==> Suspected discontinuity encountered at r=1.05499896e+00 (|T^5| = 7.60852608e+01) ==> Suspected discontinuity encountered at r=1.06499896e+00 (|T^5| = 6.30720591e+01) ==> Suspected discontinuity encountered at r=1.07499896e+00 (|T^5| = 5.23437671e+01) ==> Suspected discontinuity encountered at r=1.08499896e+00 (|T^5| = 4.35260531e+01) ==> Suspected discontinuity encountered at r=1.09499896e+00 (|T^5| = 3.62559323e+01) ==> Suspected discontinuity encountered at r=1.10499896e+00 (|T^5| = 3.02442920e+01) ==> Suspected discontinuity encountered at r=1.11499896e+00 (|T^5| = 2.52753547e+01) ==> Suspected discontinuity encountered at r=1.12499896e+00 (|T^5| = 2.11583367e+01) ==> Suspected discontinuity encountered at r=1.13499896e+00 (|T^5| = 1.77300796e+01) ==> Suspected discontinuity encountered at r=1.14499896e+00 (|T^5| = 1.48917886e+01) ==> Suspected discontinuity encountered at r=1.15499896e+00 (|T^5| = 1.25204951e+01) ==> Suspected discontinuity encountered at r=1.16499896e+00 (|T^5| = 1.05421782e+01) ==> Suspected discontinuity encountered at r=1.17499896e+00 (|T^5| = 8.89127950e+00) ==> Suspected discontinuity encountered at r=1.18499896e+00 (|T^5| = 7.51065992e+00) ==> Suspected discontinuity encountered at r=1.19499896e+00 (|T^5| = 6.35033779e+00) ==> Suspected discontinuity encountered at r=1.20499896e+00 (|T^5| = 5.37846128e+00) ==> Suspected discontinuity encountered at r=1.21499896e+00 (|T^5| = 4.56335403e+00) ==> Suspected discontinuity encountered at r=1.22499896e+00 (|T^5| = 3.87251631e+00) ==> Suspected discontinuity encountered at r=1.23499896e+00 (|T^5| = 3.29391578e+00) ==> Suspected discontinuity encountered at r=1.24499896e+00 (|T^5| = 2.80664612e+00) ==> Suspected discontinuity encountered at r=1.25499896e+00 (|T^5| = 2.38950121e+00) ==> Suspected discontinuity encountered at r=1.26499896e+00 (|T^5| = 2.04193173e+00) ==> Suspected discontinuity encountered at r=1.27499896e+00 (|T^5| = 1.74464696e+00) ==> Suspected discontinuity encountered at r=1.28499896e+00 (|T^5| = 1.49248842e+00) ==> Suspected discontinuity encountered at r=1.29499896e+00 (|T^5| = 1.27929843e+00) ==> Suspected discontinuity encountered at r=1.30499896e+00 (|T^5| = 1.09700862e+00) ==> Suspected discontinuity encountered at r=7.34499896e+00 (|T^5| = 1.27493068e+01) ----------------------------------------------------------------------------------------------------- DIMER Ca--He ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.03999788e+00 -1.11692854e-02 31 62 none Cutoff separation: 7.26975501e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 9.00654617e-06 ** NO ** 2nd-Deriv -8.66910924e-06 ** NO ** 3rd-Deriv 9.52546590e-06 ** NO ** C o n t i n u i t y Checking continuity for r = [1.02000,7.26976] at 625 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CaHe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CaHe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CaHe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CaHe.dat") ==> Suspected discontinuity encountered at r=1.03999894e+00 (|T^5| = 1.23225688e+00) ==> Suspected discontinuity encountered at r=1.04999894e+00 (|T^5| = 1.01842650e+00) ----------------------------------------------------------------------------------------------------- DIMER Ca--Hf ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.51000056e+00 -6.67117130e-01 33 66 none Cutoff separation: 1.25082500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.12653026e-04 ** NO ** 2nd-Deriv -1.74898243e-04 ** NO ** 3rd-Deriv 1.11760587e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.75500,12.50825] at 1076 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CaHf.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CaHf.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CaHf.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CaHf.dat") ==> Suspected discontinuity encountered at r=1.77500028e+00 (|T^5| = 1.15731580e+00) ==> Suspected discontinuity encountered at r=1.78500028e+00 (|T^5| = 1.04559611e+00) ==> Suspected discontinuity encountered at r=1.24750003e+01 (|T^5| = 3.24885011e+00) ----------------------------------------------------------------------------------------------------- DIMER Ca--Hg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.07999657e+00 -7.75482071e-02 34 68 none Cutoff separation: 1.09758950e+01 -4.05956058e-14 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -4.05956058e-14 yes 1st-Deriv 4.14177887e-05 ** NO ** 2nd-Deriv -2.64035982e-05 ** NO ** 3rd-Deriv 1.92316890e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.54000,10.97589] at 944 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CaHg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CaHg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CaHg.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CaHg.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ca--Ho ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.67999744e+00 -3.02286488e-01 34 68 none Cutoff separation: 1.31140500e+01 -5.31968295e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -5.31968295e-13 yes 1st-Deriv 1.35126130e-04 ** NO ** 2nd-Deriv -7.20972426e-05 ** NO ** 3rd-Deriv 4.39517390e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.84000,13.11405] at 1128 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CaHo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CaHo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CaHo.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CaHo.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ca--Hs ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.09999885e+00 -7.12741194e-01 34 68 none Cutoff separation: 1.10471650e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.78214772e-04 ** NO ** 2nd-Deriv -2.39555437e-04 ** NO ** 3rd-Deriv 1.73331161e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.55000,11.04717] at 950 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CaHs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CaHs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CaHs.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CaHs.dat") ==> Suspected discontinuity encountered at r=1.56999942e+00 (|T^5| = 3.24394678e+00) ==> Suspected discontinuity encountered at r=1.57999942e+00 (|T^5| = 2.86559896e+00) ==> Suspected discontinuity encountered at r=1.58999942e+00 (|T^5| = 2.51005466e+00) ==> Suspected discontinuity encountered at r=1.59999942e+00 (|T^5| = 2.23219128e+00) ==> Suspected discontinuity encountered at r=1.60999942e+00 (|T^5| = 1.95852478e+00) ==> Suspected discontinuity encountered at r=1.61999942e+00 (|T^5| = 1.74471780e+00) ==> Suspected discontinuity encountered at r=1.62999942e+00 (|T^5| = 1.52255176e+00) ==> Suspected discontinuity encountered at r=1.63999942e+00 (|T^5| = 1.37270403e+00) ==> Suspected discontinuity encountered at r=1.64999942e+00 (|T^5| = 1.19380663e+00) ==> Suspected discontinuity encountered at r=1.65999942e+00 (|T^5| = 1.07336998e+00) ----------------------------------------------------------------------------------------------------- DIMER Ca--I ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.14999892e+00 -4.51491731e-01 33 66 none Cutoff separation: 1.12253450e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.35780339e-04 ** NO ** 2nd-Deriv -1.46971338e-04 ** NO ** 3rd-Deriv 1.04640339e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.57500,11.22535] at 966 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CaI.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CaI.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CaI.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CaI.dat") ==> Suspected discontinuity encountered at r=1.59499946e+00 (|T^5| = 1.81958152e+00) ==> Suspected discontinuity encountered at r=1.60499946e+00 (|T^5| = 1.60273878e+00) ==> Suspected discontinuity encountered at r=1.61499946e+00 (|T^5| = 1.41925534e+00) ==> Suspected discontinuity encountered at r=1.62499946e+00 (|T^5| = 1.24986364e+00) ==> Suspected discontinuity encountered at r=1.63499946e+00 (|T^5| = 1.11256201e+00) ----------------------------------------------------------------------------------------------------- DIMER Ca--In ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.17999672e+00 -3.27771635e-01 33 66 none Cutoff separation: 1.13322500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.69555367e-04 ** NO ** 2nd-Deriv -1.04695709e-04 ** NO ** 3rd-Deriv 7.38319058e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.59000,11.33225] at 975 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CaIn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CaIn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CaIn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CaIn.dat") ==> Suspected discontinuity encountered at r=1.60999836e+00 (|T^5| = 1.22637201e+00) ==> Suspected discontinuity encountered at r=1.61999836e+00 (|T^5| = 1.08403390e+00) ==> Suspected discontinuity encountered at r=1.12999984e+01 (|T^5| = 2.89275196e+00) ----------------------------------------------------------------------------------------------------- DIMER Ca--Ir ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.16999558e+00 -7.00238705e-01 33 66 none Cutoff separation: 1.12966000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.63376635e-04 ** NO ** 2nd-Deriv -2.25080693e-04 ** NO ** 3rd-Deriv 1.59235979e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.58500,11.29660] at 972 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CaIr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CaIr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CaIr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CaIr.dat") ==> Suspected discontinuity encountered at r=1.60499779e+00 (|T^5| = 2.68115507e+00) ==> Suspected discontinuity encountered at r=1.61499779e+00 (|T^5| = 2.37559740e+00) ==> Suspected discontinuity encountered at r=1.62499779e+00 (|T^5| = 2.09353831e+00) ==> Suspected discontinuity encountered at r=1.63499779e+00 (|T^5| = 1.85978316e+00) ==> Suspected discontinuity encountered at r=1.64499779e+00 (|T^5| = 1.63867531e+00) ==> Suspected discontinuity encountered at r=1.65499779e+00 (|T^5| = 1.45590137e+00) ==> Suspected discontinuity encountered at r=1.66499779e+00 (|T^5| = 1.29745289e+00) ==> Suspected discontinuity encountered at r=1.67499779e+00 (|T^5| = 1.13524699e+00) ==> Suspected discontinuity encountered at r=1.68499779e+00 (|T^5| = 1.02547369e+00) ==> Suspected discontinuity encountered at r=1.12649978e+01 (|T^5| = 4.42303981e+00) ----------------------------------------------------------------------------------------------------- DIMER Ca--K ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.78999872e+00 -2.70313251e-01 35 70 none Cutoff separation: 1.35060500e+01 -2.52972881e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.52972881e-13 yes 1st-Deriv 1.17326630e-04 ** NO ** 2nd-Deriv -6.07833165e-05 ** NO ** 3rd-Deriv 3.59790989e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.89500,13.50605] at 1162 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CaK.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CaK.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CaK.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CaK.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ca--Kr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.92000084e+00 -4.79011663e-02 34 68 none Cutoff separation: 1.04057200e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.69856076e-05 ** NO ** 2nd-Deriv -1.81463633e-05 ** NO ** 3rd-Deriv 1.39372470e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.46000,10.40572] at 895 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CaKr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CaKr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CaKr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CaKr.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ca--La ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.82999766e+00 -5.75324687e-01 35 71 none Cutoff separation: 1.36486000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.47104415e-04 ** NO ** 2nd-Deriv -1.26683462e-04 ** NO ** 3rd-Deriv 7.41749393e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.91500,13.64860] at 1174 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CaLa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CaLa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CaLa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CaLa.dat") ==> Suspected discontinuity encountered at r=1.36149988e+01 (|T^5| = 1.77463661e+00) ----------------------------------------------------------------------------------------------------- DIMER Ca--Li ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.03999764e+00 -3.72827048e-01 34 68 none Cutoff separation: 1.08333500e+01 -1.57645403e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.57645403e-12 yes 1st-Deriv 2.01744091e-04 ** NO ** 2nd-Deriv -1.30302936e-04 ** NO ** 3rd-Deriv 9.61580565e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.52000,10.83335] at 932 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CaLi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CaLi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CaLi.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CaLi.dat") ==> Suspected discontinuity encountered at r=1.53999882e+00 (|T^5| = 1.96323340e+00) ==> Suspected discontinuity encountered at r=1.54999882e+00 (|T^5| = 1.73911117e+00) ==> Suspected discontinuity encountered at r=1.55999882e+00 (|T^5| = 1.52440387e+00) ==> Suspected discontinuity encountered at r=1.56999882e+00 (|T^5| = 1.33880985e+00) ==> Suspected discontinuity encountered at r=1.57999882e+00 (|T^5| = 1.18671450e+00) ==> Suspected discontinuity encountered at r=1.58999882e+00 (|T^5| = 1.04014135e+00) ==> Suspected discontinuity encountered at r=1.07999988e+01 (|T^5| = 1.61248430e+00) ----------------------------------------------------------------------------------------------------- DIMER Ca--Lr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.36999587e+00 -4.13279597e-01 33 66 none Cutoff separation: 1.20093500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.01733002e-04 ** NO ** 2nd-Deriv -1.17537728e-04 ** NO ** 3rd-Deriv 7.82263895e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.68500,12.00935] at 1033 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CaLr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CaLr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CaLr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CaLr.dat") ==> Suspected discontinuity encountered at r=1.70499793e+00 (|T^5| = 1.00453889e+00) ----------------------------------------------------------------------------------------------------- DIMER Ca--Lu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.62999737e+00 -4.35634937e-01 35 70 none Cutoff separation: 1.29358500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.97418998e-04 ** NO ** 2nd-Deriv -1.06788292e-04 ** NO ** 3rd-Deriv 6.59712380e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.81500,12.93585] at 1113 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CaLu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CaLu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CaLu.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CaLu.dat") ==> Suspected discontinuity encountered at r=1.29049987e+01 (|T^5| = 1.10122732e+00) ----------------------------------------------------------------------------------------------------- DIMER Ca--Lv ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.51000056e+00 -4.75796469e-01 33 66 none Cutoff separation: 1.25082500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.22988137e-04 ** NO ** 2nd-Deriv -1.24739664e-04 ** NO ** 3rd-Deriv 7.97090801e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.75500,12.50825] at 1076 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CaLv.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CaLv.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CaLv.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CaLv.dat") ==> Suspected discontinuity encountered at r=1.24750003e+01 (|T^5| = 2.31712145e+00) ----------------------------------------------------------------------------------------------------- DIMER Ca--Mc ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.37999701e+00 -4.97870309e-01 33 66 none Cutoff separation: 1.20449500e+01 -9.63324472e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -9.63324472e-13 yes 1st-Deriv 2.42310630e-04 ** NO ** 2nd-Deriv -1.40761412e-04 ** NO ** 3rd-Deriv 9.34270969e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.69000,12.04495] at 1036 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CaMc.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CaMc.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CaMc.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CaMc.dat") ==> Suspected discontinuity encountered at r=1.70999850e+00 (|T^5| = 1.20028314e+00) ----------------------------------------------------------------------------------------------------- DIMER Ca--Md ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.48999829e+00 -2.49211361e-01 33 66 none Cutoff separation: 1.24369500e+01 -3.32218465e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -3.32218465e-13 yes 1st-Deriv 1.17466832e-04 ** NO ** 2nd-Deriv -6.60872250e-05 ** NO ** 3rd-Deriv 4.24813075e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.74500,12.43695] at 1070 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CaMd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CaMd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CaMd.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CaMd.dat") ==> Suspected discontinuity encountered at r=1.24049991e+01 (|T^5| = 1.56938885e+00) ----------------------------------------------------------------------------------------------------- DIMER Ca--Mg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.16999558e+00 -1.02006906e-01 33 66 none Cutoff separation: 1.12966000e+01 -2.28667562e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.28667562e-13 yes 1st-Deriv 5.29347192e-05 ** NO ** 2nd-Deriv -3.27875536e-05 ** NO ** 3rd-Deriv 2.32036072e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.58500,11.29660] at 972 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CaMg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CaMg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CaMg.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CaMg.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ca--Mn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.14999892e+00 -2.81846060e-01 33 67 none Cutoff separation: 1.12253450e+01 -4.17984657e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -4.17984657e-13 yes 1st-Deriv 1.47187141e-04 ** NO ** 2nd-Deriv -9.17458275e-05 ** NO ** 3rd-Deriv 6.53402609e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.57500,11.22534] at 966 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CaMn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CaMn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CaMn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CaMn.dat") ==> Suspected discontinuity encountered at r=1.59499946e+00 (|T^5| = 1.14136594e+00) ----------------------------------------------------------------------------------------------------- DIMER Ca--Mo ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.29999914e+00 -7.69791159e-01 33 66 none Cutoff separation: 1.17599000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.83728143e-04 ** NO ** 2nd-Deriv -2.28323920e-04 ** NO ** 3rd-Deriv 1.55162029e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.65000,11.75990] at 1011 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CaMo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CaMo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CaMo.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CaMo.dat") ==> Suspected discontinuity encountered at r=1.66999957e+00 (|T^5| = 2.17081908e+00) ==> Suspected discontinuity encountered at r=1.67999957e+00 (|T^5| = 1.90781997e+00) ==> Suspected discontinuity encountered at r=1.68999957e+00 (|T^5| = 1.71988713e+00) ==> Suspected discontinuity encountered at r=1.69999957e+00 (|T^5| = 1.50773418e+00) ==> Suspected discontinuity encountered at r=1.70999957e+00 (|T^5| = 1.37607162e+00) ==> Suspected discontinuity encountered at r=1.71999957e+00 (|T^5| = 1.17242572e+00) ==> Suspected discontinuity encountered at r=1.72999957e+00 (|T^5| = 1.08063100e+00) ----------------------------------------------------------------------------------------------------- DIMER Ca--Mt ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.04999877e+00 -6.64304767e-01 34 68 none Cutoff separation: 1.08689850e+01 -3.05941665e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -3.05941665e-12 yes 1st-Deriv 3.58290909e-04 ** NO ** 2nd-Deriv -2.30655041e-04 ** NO ** 3rd-Deriv 1.69655600e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.52500,10.86898] at 935 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CaMt.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CaMt.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CaMt.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CaMt.dat") ==> Suspected discontinuity encountered at r=1.54499939e+00 (|T^5| = 3.43058568e+00) ==> Suspected discontinuity encountered at r=1.55499939e+00 (|T^5| = 3.01241786e+00) ==> Suspected discontinuity encountered at r=1.56499939e+00 (|T^5| = 2.64695326e+00) ==> Suspected discontinuity encountered at r=1.57499939e+00 (|T^5| = 2.34005176e+00) ==> Suspected discontinuity encountered at r=1.58499939e+00 (|T^5| = 2.05541255e+00) ==> Suspected discontinuity encountered at r=1.59499939e+00 (|T^5| = 1.81699100e+00) ==> Suspected discontinuity encountered at r=1.60499939e+00 (|T^5| = 1.59979437e+00) ==> Suspected discontinuity encountered at r=1.61499939e+00 (|T^5| = 1.41929697e+00) ==> Suspected discontinuity encountered at r=1.62499939e+00 (|T^5| = 1.24974568e+00) ==> Suspected discontinuity encountered at r=1.63499939e+00 (|T^5| = 1.10824602e+00) ----------------------------------------------------------------------------------------------------- DIMER Ca--N ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.47000018e+00 -1.13648467e+00 32 64 none Cutoff separation: 8.80209999e+00 -3.99710820e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -3.99710820e-12 yes 1st-Deriv 7.56893481e-04 ** NO ** 2nd-Deriv -6.01678673e-04 ** NO ** 3rd-Deriv 5.46477850e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.23500,8.80210] at 757 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CaN.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CaN.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CaN.dat") ==> Suspected discontinuity encountered at r=1.25500009e+00 (|T^5| = 1.95045823e+00) ==> Suspected discontinuity encountered at r=1.26500009e+00 (|T^5| = 1.67825662e+00) ==> Suspected discontinuity encountered at r=1.27500009e+00 (|T^5| = 1.44571383e+00) ==> Suspected discontinuity encountered at r=1.28500009e+00 (|T^5| = 1.24687161e+00) ==> Suspected discontinuity encountered at r=1.29500009e+00 (|T^5| = 1.07657358e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CaN.dat") ==> Suspected discontinuity encountered at r=1.25500009e+00 (|T^5| = 2.94420437e+01) ==> Suspected discontinuity encountered at r=1.26500009e+00 (|T^5| = 2.51248628e+01) ==> Suspected discontinuity encountered at r=1.27500009e+00 (|T^5| = 2.14874322e+01) ==> Suspected discontinuity encountered at r=1.28500009e+00 (|T^5| = 1.83706638e+01) ==> Suspected discontinuity encountered at r=1.29500009e+00 (|T^5| = 1.57524734e+01) ==> Suspected discontinuity encountered at r=1.30500009e+00 (|T^5| = 1.35036623e+01) ==> Suspected discontinuity encountered at r=1.31500009e+00 (|T^5| = 1.16110293e+01) ==> Suspected discontinuity encountered at r=1.32500009e+00 (|T^5| = 9.96640155e+00) ==> Suspected discontinuity encountered at r=1.33500009e+00 (|T^5| = 8.59040038e+00) ==> Suspected discontinuity encountered at r=1.34500009e+00 (|T^5| = 7.39615892e+00) ==> Suspected discontinuity encountered at r=1.35500009e+00 (|T^5| = 6.38844764e+00) ==> Suspected discontinuity encountered at r=1.36500009e+00 (|T^5| = 5.50291410e+00) ==> Suspected discontinuity encountered at r=1.37500009e+00 (|T^5| = 4.77725151e+00) ==> Suspected discontinuity encountered at r=1.38500009e+00 (|T^5| = 4.11551927e+00) ==> Suspected discontinuity encountered at r=1.39500009e+00 (|T^5| = 3.57548539e+00) ==> Suspected discontinuity encountered at r=1.40500009e+00 (|T^5| = 3.10234650e+00) ==> Suspected discontinuity encountered at r=1.41500009e+00 (|T^5| = 2.68284642e+00) ==> Suspected discontinuity encountered at r=1.42500009e+00 (|T^5| = 2.34459385e+00) ==> Suspected discontinuity encountered at r=1.43500009e+00 (|T^5| = 2.02841447e+00) ==> Suspected discontinuity encountered at r=1.44500009e+00 (|T^5| = 1.77135621e+00) ==> Suspected discontinuity encountered at r=1.45500009e+00 (|T^5| = 1.54400451e+00) ==> Suspected discontinuity encountered at r=1.46500009e+00 (|T^5| = 1.34313480e+00) ==> Suspected discontinuity encountered at r=1.47500009e+00 (|T^5| = 1.17699080e+00) ==> Suspected discontinuity encountered at r=1.48500009e+00 (|T^5| = 1.02541962e+00) ----------------------------------------------------------------------------------------------------- DIMER Ca--Na ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.41999594e+00 -3.12345662e-01 33 66 none Cutoff separation: 1.21875000e+01 -6.15640839e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -6.15640839e-13 yes 1st-Deriv 1.50238063e-04 ** NO ** 2nd-Deriv -8.62544474e-05 ** NO ** 3rd-Deriv 5.65797603e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.71000,12.18750] at 1048 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CaNa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CaNa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CaNa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CaNa.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ca--Nb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.39999928e+00 -8.36026037e-01 33 66 none Cutoff separation: 1.21162500e+01 -8.58882626e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -8.58882626e-13 yes 1st-Deriv 4.04490686e-04 ** NO ** 2nd-Deriv -2.33591186e-04 ** NO ** 3rd-Deriv 1.54128325e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.70000,12.11625] at 1042 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CaNb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CaNb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CaNb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CaNb.dat") ==> Suspected discontinuity encountered at r=1.71999964e+00 (|T^5| = 1.81983638e+00) ==> Suspected discontinuity encountered at r=1.72999964e+00 (|T^5| = 1.68818025e+00) ==> Suspected discontinuity encountered at r=1.73999964e+00 (|T^5| = 1.47257857e+00) ==> Suspected discontinuity encountered at r=1.74999964e+00 (|T^5| = 1.33605287e+00) ==> Suspected discontinuity encountered at r=1.75999964e+00 (|T^5| = 1.17301649e+00) ==> Suspected discontinuity encountered at r=1.76999964e+00 (|T^5| = 1.05251807e+00) ----------------------------------------------------------------------------------------------------- DIMER Ca--Nd ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.76999644e+00 -3.29442167e-01 35 70 none Cutoff separation: 1.34348000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.43747272e-04 ** NO ** 2nd-Deriv -7.48674655e-05 ** NO ** 3rd-Deriv 4.45352988e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.88500,13.43480] at 1155 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CaNd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CaNd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CaNd.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CaNd.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ca--Ne ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.33999664e+00 -2.19761050e-02 32 64 none Cutoff separation: 8.33883500e+00 -2.26610892e-14 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -2.26610892e-14 yes 1st-Deriv 1.54489086e-05 ** NO ** 2nd-Deriv -1.29630912e-05 ** NO ** 3rd-Deriv 1.24278910e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.17000,8.33883] at 717 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CaNe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CaNe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CaNe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CaNe.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ca--Nh ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.11999551e+00 -2.62251986e-01 33 66 none Cutoff separation: 1.11184400e+01 -5.34994087e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -5.34994087e-13 yes 1st-Deriv 1.38270315e-04 ** NO ** 2nd-Deriv -8.70164275e-05 ** NO ** 3rd-Deriv 6.25679086e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.56000,11.11844] at 956 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CaNh.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CaNh.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CaNh.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CaNh.dat") ==> Suspected discontinuity encountered at r=1.57999776e+00 (|T^5| = 1.13503188e+00) ==> Suspected discontinuity encountered at r=1.58999776e+00 (|T^5| = 1.00297028e+00) ----------------------------------------------------------------------------------------------------- DIMER Ca--Ni ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.99999870e+00 -5.24277558e-01 34 68 none Cutoff separation: 1.06908100e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.87479228e-04 ** NO ** 2nd-Deriv -1.88175756e-04 ** NO ** 3rd-Deriv 1.40625729e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.50000,10.69081] at 920 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CaNi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CaNi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CaNi.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CaNi.dat") ==> Suspected discontinuity encountered at r=1.51999935e+00 (|T^5| = 3.07391843e+00) ==> Suspected discontinuity encountered at r=1.52999935e+00 (|T^5| = 2.68976970e+00) ==> Suspected discontinuity encountered at r=1.53999935e+00 (|T^5| = 2.37208054e+00) ==> Suspected discontinuity encountered at r=1.54999935e+00 (|T^5| = 2.07714401e+00) ==> Suspected discontinuity encountered at r=1.55999935e+00 (|T^5| = 1.82360377e+00) ==> Suspected discontinuity encountered at r=1.56999935e+00 (|T^5| = 1.61872310e+00) ==> Suspected discontinuity encountered at r=1.57999935e+00 (|T^5| = 1.41242515e+00) ==> Suspected discontinuity encountered at r=1.58999935e+00 (|T^5| = 1.25296243e+00) ==> Suspected discontinuity encountered at r=1.59999935e+00 (|T^5| = 1.10338070e+00) ==> Suspected discontinuity encountered at r=1.06599994e+01 (|T^5| = 1.87758841e+00) ----------------------------------------------------------------------------------------------------- DIMER Ca--No ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.51999608e+00 -1.24662339e-01 33 66 none Cutoff separation: 1.25439000e+01 -1.70118639e-14 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.70118639e-14 yes 1st-Deriv 5.82577387e-05 ** NO ** 2nd-Deriv -3.24965452e-05 ** NO ** 3rd-Deriv 2.07108951e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.76000,12.54390] at 1079 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CaNo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CaNo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CaNo.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CaNo.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ca--Np ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.66000078e+00 -6.21527619e-01 34 68 none Cutoff separation: 1.30428000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.79347621e-04 ** NO ** 2nd-Deriv -1.49865559e-04 ** NO ** 3rd-Deriv 9.18444360e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.83000,13.04280] at 1122 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CaNp.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CaNp.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CaNp.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CaNp.dat") ==> Suspected discontinuity encountered at r=1.30100004e+01 (|T^5| = 4.33021408e+00) ----------------------------------------------------------------------------------------------------- DIMER Ca--O ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.42000011e+00 -8.23921988e-01 33 66 none Cutoff separation: 8.62392500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 5.60062926e-04 ** NO ** 2nd-Deriv -4.54430407e-04 ** NO ** 3rd-Deriv 4.21114796e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.21000,8.62393] at 742 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CaO.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CaO.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CaO.dat") ==> Suspected discontinuity encountered at r=1.23000006e+00 (|T^5| = 1.61934880e+00) ==> Suspected discontinuity encountered at r=1.24000006e+00 (|T^5| = 1.38911135e+00) ==> Suspected discontinuity encountered at r=1.25000006e+00 (|T^5| = 1.19309038e+00) ==> Suspected discontinuity encountered at r=1.26000006e+00 (|T^5| = 1.02594330e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CaO.dat") ==> Suspected discontinuity encountered at r=1.23000006e+00 (|T^5| = 2.49452981e+01) ==> Suspected discontinuity encountered at r=1.24000006e+00 (|T^5| = 2.12082273e+01) ==> Suspected discontinuity encountered at r=1.25000006e+00 (|T^5| = 1.80832062e+01) ==> Suspected discontinuity encountered at r=1.26000006e+00 (|T^5| = 1.54230702e+01) ==> Suspected discontinuity encountered at r=1.27000006e+00 (|T^5| = 1.31718363e+01) ==> Suspected discontinuity encountered at r=1.28000006e+00 (|T^5| = 1.12690343e+01) ==> Suspected discontinuity encountered at r=1.29000006e+00 (|T^5| = 9.64586628e+00) ==> Suspected discontinuity encountered at r=1.30000006e+00 (|T^5| = 8.27318075e+00) ==> Suspected discontinuity encountered at r=1.31000006e+00 (|T^5| = 7.09694340e+00) ==> Suspected discontinuity encountered at r=1.32000006e+00 (|T^5| = 6.10174758e+00) ==> Suspected discontinuity encountered at r=1.33000006e+00 (|T^5| = 5.24794328e+00) ==> Suspected discontinuity encountered at r=1.34000006e+00 (|T^5| = 4.51940453e+00) ==> Suspected discontinuity encountered at r=1.35000006e+00 (|T^5| = 3.89652431e+00) ==> Suspected discontinuity encountered at r=1.36000006e+00 (|T^5| = 3.36472806e+00) ==> Suspected discontinuity encountered at r=1.37000006e+00 (|T^5| = 2.90548199e+00) ==> Suspected discontinuity encountered at r=1.38000006e+00 (|T^5| = 2.51460195e+00) ==> Suspected discontinuity encountered at r=1.39000006e+00 (|T^5| = 2.17604089e+00) ==> Suspected discontinuity encountered at r=1.40000006e+00 (|T^5| = 1.88891929e+00) ==> Suspected discontinuity encountered at r=1.41000006e+00 (|T^5| = 1.63416792e+00) ==> Suspected discontinuity encountered at r=1.42000006e+00 (|T^5| = 1.42330881e+00) ==> Suspected discontinuity encountered at r=1.43000006e+00 (|T^5| = 1.23706861e+00) ==> Suspected discontinuity encountered at r=1.44000006e+00 (|T^5| = 1.07417258e+00) ----------------------------------------------------------------------------------------------------- DIMER Ca--Og ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.32999693e+00 -5.06185282e-02 33 66 none Cutoff separation: 1.18668000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.50052058e-05 ** NO ** 2nd-Deriv -1.47440769e-05 ** NO ** 3rd-Deriv 9.93047185e-06 ** NO ** C o n t i n u i t y Checking continuity for r = [1.66500,11.86680] at 1021 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CaOg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CaOg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CaOg.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CaOg.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ca--Os ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.19999899e+00 -7.51295195e-01 34 68 none Cutoff separation: 1.14035500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.86208949e-04 ** NO ** 2nd-Deriv -2.36981867e-04 ** NO ** 3rd-Deriv 1.66077197e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.60000,11.40355] at 981 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CaOs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CaOs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CaOs.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CaOs.dat") ==> Suspected discontinuity encountered at r=1.61999950e+00 (|T^5| = 2.65640172e+00) ==> Suspected discontinuity encountered at r=1.62999950e+00 (|T^5| = 2.39632272e+00) ==> Suspected discontinuity encountered at r=1.63999950e+00 (|T^5| = 2.08047352e+00) ==> Suspected discontinuity encountered at r=1.64999950e+00 (|T^5| = 1.86269171e+00) ==> Suspected discontinuity encountered at r=1.65999950e+00 (|T^5| = 1.64371873e+00) ==> Suspected discontinuity encountered at r=1.66999950e+00 (|T^5| = 1.46585175e+00) ==> Suspected discontinuity encountered at r=1.67999950e+00 (|T^5| = 1.29472590e+00) ==> Suspected discontinuity encountered at r=1.68999950e+00 (|T^5| = 1.14763949e+00) ==> Suspected discontinuity encountered at r=1.69999950e+00 (|T^5| = 1.02565201e+00) ==> Suspected discontinuity encountered at r=1.13699995e+01 (|T^5| = 2.31595433e+00) ----------------------------------------------------------------------------------------------------- DIMER Ca--P ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.82999622e+00 -8.16173446e-01 34 68 none Cutoff separation: 1.00849950e+01 -2.23164033e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -2.23164033e-12 yes 1st-Deriv 4.74417970e-04 ** NO ** 2nd-Deriv -3.29155864e-04 ** NO ** 3rd-Deriv 2.60927684e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.41500,10.08499] at 867 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CaP.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CaP.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CaP.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CaP.dat") ==> Suspected discontinuity encountered at r=1.43499811e+00 (|T^5| = 7.46221603e+00) ==> Suspected discontinuity encountered at r=1.44499811e+00 (|T^5| = 6.51257636e+00) ==> Suspected discontinuity encountered at r=1.45499811e+00 (|T^5| = 5.67605800e+00) ==> Suspected discontinuity encountered at r=1.46499811e+00 (|T^5| = 4.95015256e+00) ==> Suspected discontinuity encountered at r=1.47499811e+00 (|T^5| = 4.31615623e+00) ==> Suspected discontinuity encountered at r=1.48499811e+00 (|T^5| = 3.78650930e+00) ==> Suspected discontinuity encountered at r=1.49499811e+00 (|T^5| = 3.29747687e+00) ==> Suspected discontinuity encountered at r=1.50499811e+00 (|T^5| = 2.88926753e+00) ==> Suspected discontinuity encountered at r=1.51499811e+00 (|T^5| = 2.54075927e+00) ==> Suspected discontinuity encountered at r=1.52499811e+00 (|T^5| = 2.21962957e+00) ==> Suspected discontinuity encountered at r=1.53499811e+00 (|T^5| = 1.95136789e+00) ==> Suspected discontinuity encountered at r=1.54499811e+00 (|T^5| = 1.71384087e+00) ==> Suspected discontinuity encountered at r=1.55499811e+00 (|T^5| = 1.50707051e+00) ==> Suspected discontinuity encountered at r=1.56499811e+00 (|T^5| = 1.32635222e+00) ==> Suspected discontinuity encountered at r=1.57499811e+00 (|T^5| = 1.16691379e+00) ==> Suspected discontinuity encountered at r=1.58499811e+00 (|T^5| = 1.02989261e+00) ----------------------------------------------------------------------------------------------------- DIMER Ca--Pa ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.75999531e+00 -3.93531588e-01 35 70 none Cutoff separation: 1.33991500e+01 -5.85186142e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -5.85186142e-13 yes 1st-Deriv 1.72169423e-04 ** NO ** 2nd-Deriv -8.99072941e-05 ** NO ** 3rd-Deriv 5.36428597e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.88000,13.39915] at 1152 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CaPa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CaPa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CaPa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CaPa.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ca--Pb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.21999565e+00 -3.37264347e-01 34 68 none Cutoff separation: 1.14748000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.72297713e-04 ** NO ** 2nd-Deriv -1.05065162e-04 ** NO ** 3rd-Deriv 7.31777063e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.61000,11.47480] at 987 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CaPb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CaPb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CaPb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CaPb.dat") ==> Suspected discontinuity encountered at r=1.62999783e+00 (|T^5| = 1.14943934e+00) ==> Suspected discontinuity encountered at r=1.63999783e+00 (|T^5| = 1.01291718e+00) ----------------------------------------------------------------------------------------------------- DIMER Ca--Pd ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.14999892e+00 -4.26079713e-01 33 66 none Cutoff separation: 1.12253450e+01 -1.75984390e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.75984390e-13 yes 1st-Deriv 2.22509602e-04 ** NO ** 2nd-Deriv -1.38696407e-04 ** NO ** 3rd-Deriv 9.87778908e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.57500,11.22534] at 966 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CaPd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CaPd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CaPd.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CaPd.dat") ==> Suspected discontinuity encountered at r=1.59499946e+00 (|T^5| = 1.72614238e+00) ==> Suspected discontinuity encountered at r=1.60499946e+00 (|T^5| = 1.50913425e+00) ==> Suspected discontinuity encountered at r=1.61499946e+00 (|T^5| = 1.33432501e+00) ==> Suspected discontinuity encountered at r=1.62499946e+00 (|T^5| = 1.19039963e+00) ==> Suspected discontinuity encountered at r=1.63499946e+00 (|T^5| = 1.03971808e+00) ----------------------------------------------------------------------------------------------------- DIMER Ca--Pm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.74999979e+00 -6.55147629e-01 35 70 none Cutoff separation: 1.33635000e+01 -5.99397918e-14 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -5.99397918e-14 yes 1st-Deriv 2.87394503e-04 ** NO ** 2nd-Deriv -1.50478478e-04 ** NO ** 3rd-Deriv 9.00219501e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.87500,13.36350] at 1149 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CaPm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CaPm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CaPm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CaPm.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ca--Po ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.16000006e+00 -5.01533514e-01 33 66 none Cutoff separation: 1.12609850e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.61084519e-04 ** NO ** 2nd-Deriv -1.62228029e-04 ** NO ** 3rd-Deriv 1.15142741e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.58000,11.26099] at 969 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CaPo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CaPo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CaPo.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CaPo.dat") ==> Suspected discontinuity encountered at r=1.60000003e+00 (|T^5| = 1.96957959e+00) ==> Suspected discontinuity encountered at r=1.61000003e+00 (|T^5| = 1.74644674e+00) ==> Suspected discontinuity encountered at r=1.62000003e+00 (|T^5| = 1.52808437e+00) ==> Suspected discontinuity encountered at r=1.63000003e+00 (|T^5| = 1.37059230e+00) ==> Suspected discontinuity encountered at r=1.64000003e+00 (|T^5| = 1.19437388e+00) ==> Suspected discontinuity encountered at r=1.65000003e+00 (|T^5| = 1.07301610e+00) ==> Suspected discontinuity encountered at r=1.12300000e+01 (|T^5| = 1.95755952e+00) ----------------------------------------------------------------------------------------------------- DIMER Ca--Pr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.78999872e+00 -4.14818712e-01 35 70 none Cutoff separation: 1.35060500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.80047675e-04 ** NO ** 2nd-Deriv -9.32782162e-05 ** NO ** 3rd-Deriv 5.51981015e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.89500,13.50605] at 1162 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CaPr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CaPr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CaPr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CaPr.dat") ==> Suspected discontinuity encountered at r=1.34749994e+01 (|T^5| = 1.18545612e+00) ----------------------------------------------------------------------------------------------------- DIMER Ca--Pt ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.11999551e+00 -6.44835033e-01 33 66 none Cutoff separation: 1.11184400e+01 -1.31546336e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.31546336e-12 yes 1st-Deriv 3.39984245e-04 ** NO ** 2nd-Deriv -2.13959260e-04 ** NO ** 3rd-Deriv 1.53844324e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.56000,11.11844] at 956 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CaPt.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CaPt.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CaPt.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CaPt.dat") ==> Suspected discontinuity encountered at r=1.57999776e+00 (|T^5| = 2.78789492e+00) ==> Suspected discontinuity encountered at r=1.58999776e+00 (|T^5| = 2.46859362e+00) ==> Suspected discontinuity encountered at r=1.59999776e+00 (|T^5| = 2.17006505e+00) ==> Suspected discontinuity encountered at r=1.60999776e+00 (|T^5| = 1.92003820e+00) ==> Suspected discontinuity encountered at r=1.61999776e+00 (|T^5| = 1.69840299e+00) ==> Suspected discontinuity encountered at r=1.62999776e+00 (|T^5| = 1.50185304e+00) ==> Suspected discontinuity encountered at r=1.63999776e+00 (|T^5| = 1.32263182e+00) ==> Suspected discontinuity encountered at r=1.64999776e+00 (|T^5| = 1.18428762e+00) ==> Suspected discontinuity encountered at r=1.65999776e+00 (|T^5| = 1.03568196e+00) ----------------------------------------------------------------------------------------------------- DIMER Ca--Pu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.62999737e+00 -2.49211361e-01 35 70 none Cutoff separation: 1.29358500e+01 -6.30065227e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -6.30065227e-13 yes 1st-Deriv 1.12936482e-04 ** NO ** 2nd-Deriv -6.10879333e-05 ** NO ** 3rd-Deriv 3.77532814e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.81500,12.93585] at 1113 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CaPu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CaPu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CaPu.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CaPu.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ca--Ra ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.96999674e+00 -4.75855330e-01 34 69 none Cutoff separation: 1.41475000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.97174646e-04 ** NO ** 2nd-Deriv -9.75218898e-05 ** NO ** 3rd-Deriv 5.50843840e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.98500,14.14750] at 1217 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CaRa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CaRa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CaRa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CaRa.dat") ==> Suspected discontinuity encountered at r=1.41149984e+01 (|T^5| = 2.95203973e+00) ----------------------------------------------------------------------------------------------------- DIMER Ca--Rb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.95999559e+00 -2.49013407e-01 34 68 none Cutoff separation: 1.41118500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.03441904e-04 ** NO ** 2nd-Deriv -5.12905642e-05 ** NO ** 3rd-Deriv 2.90461190e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.98000,14.11185] at 1214 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CaRb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CaRb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CaRb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CaRb.dat") ==> Suspected discontinuity encountered at r=1.40799978e+01 (|T^5| = 1.14893431e+00) ----------------------------------------------------------------------------------------------------- DIMER Ca--Re ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.26999573e+00 -7.66664360e-01 33 66 none Cutoff separation: 1.16530000e+01 -3.13191096e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -3.13191096e-13 yes 1st-Deriv 3.85671465e-04 ** NO ** 2nd-Deriv -2.31577262e-04 ** NO ** 3rd-Deriv 1.58873851e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.63500,11.65300] at 1002 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CaRe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CaRe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CaRe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CaRe.dat") ==> Suspected discontinuity encountered at r=1.65499786e+00 (|T^5| = 2.30354740e+00) ==> Suspected discontinuity encountered at r=1.66499786e+00 (|T^5| = 2.05748034e+00) ==> Suspected discontinuity encountered at r=1.67499786e+00 (|T^5| = 1.82005452e+00) ==> Suspected discontinuity encountered at r=1.68499786e+00 (|T^5| = 1.61418217e+00) ==> Suspected discontinuity encountered at r=1.69499786e+00 (|T^5| = 1.43559253e+00) ==> Suspected discontinuity encountered at r=1.70499786e+00 (|T^5| = 1.28863227e+00) ==> Suspected discontinuity encountered at r=1.71499786e+00 (|T^5| = 1.13608306e+00) ----------------------------------------------------------------------------------------------------- DIMER Ca--Rf ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.32999693e+00 -6.32882883e-01 33 66 none Cutoff separation: 1.18668000e+01 -1.67804551e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.67804551e-12 yes 1st-Deriv 3.12639857e-04 ** NO ** 2nd-Deriv -1.84343094e-04 ** NO ** 3rd-Deriv 1.24190247e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.66500,11.86680] at 1021 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CaRf.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CaRf.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CaRf.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CaRf.dat") ==> Suspected discontinuity encountered at r=1.68499847e+00 (|T^5| = 1.66575781e+00) ==> Suspected discontinuity encountered at r=1.69499847e+00 (|T^5| = 1.46058313e+00) ==> Suspected discontinuity encountered at r=1.70499847e+00 (|T^5| = 1.34308963e+00) ==> Suspected discontinuity encountered at r=1.71499847e+00 (|T^5| = 1.14604616e+00) ==> Suspected discontinuity encountered at r=1.72499847e+00 (|T^5| = 1.03577771e+00) ==> Suspected discontinuity encountered at r=1.18349985e+01 (|T^5| = 4.05629155e+00) ----------------------------------------------------------------------------------------------------- DIMER Ca--Rg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.96999530e+00 -5.24214413e-01 34 68 none Cutoff separation: 1.05839000e+01 -2.33456895e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -2.33456895e-12 yes 1st-Deriv 2.90346625e-04 ** NO ** 2nd-Deriv -1.91949598e-04 ** NO ** 3rd-Deriv 1.44989224e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.48500,10.58390] at 910 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CaRg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CaRg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CaRg.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CaRg.dat") ==> Suspected discontinuity encountered at r=1.50499765e+00 (|T^5| = 3.31447832e+00) ==> Suspected discontinuity encountered at r=1.51499765e+00 (|T^5| = 2.90924807e+00) ==> Suspected discontinuity encountered at r=1.52499765e+00 (|T^5| = 2.54918656e+00) ==> Suspected discontinuity encountered at r=1.53499765e+00 (|T^5| = 2.23642979e+00) ==> Suspected discontinuity encountered at r=1.54499765e+00 (|T^5| = 1.96300326e+00) ==> Suspected discontinuity encountered at r=1.55499765e+00 (|T^5| = 1.73210000e+00) ==> Suspected discontinuity encountered at r=1.56499765e+00 (|T^5| = 1.51955763e+00) ==> Suspected discontinuity encountered at r=1.57499765e+00 (|T^5| = 1.33700458e+00) ==> Suspected discontinuity encountered at r=1.58499765e+00 (|T^5| = 1.18260725e+00) ==> Suspected discontinuity encountered at r=1.59499765e+00 (|T^5| = 1.04110123e+00) ----------------------------------------------------------------------------------------------------- DIMER Ca--Rh ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.17999672e+00 -5.64427867e-01 33 66 none Cutoff separation: 1.13322500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.91976986e-04 ** NO ** 2nd-Deriv -1.80287644e-04 ** NO ** 3rd-Deriv 1.27139693e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.59000,11.33225] at 975 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CaRh.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CaRh.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CaRh.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CaRh.dat") ==> Suspected discontinuity encountered at r=1.60999836e+00 (|T^5| = 2.11153664e+00) ==> Suspected discontinuity encountered at r=1.61999836e+00 (|T^5| = 1.86687934e+00) ==> Suspected discontinuity encountered at r=1.62999836e+00 (|T^5| = 1.65327127e+00) ==> Suspected discontinuity encountered at r=1.63999836e+00 (|T^5| = 1.46066377e+00) ==> Suspected discontinuity encountered at r=1.64999836e+00 (|T^5| = 1.28936907e+00) ==> Suspected discontinuity encountered at r=1.65999836e+00 (|T^5| = 1.15432085e+00) ==> Suspected discontinuity encountered at r=1.66999836e+00 (|T^5| = 1.01521511e+00) ==> Suspected discontinuity encountered at r=1.12999984e+01 (|T^5| = 4.98136400e+00) ----------------------------------------------------------------------------------------------------- DIMER Ca--Rn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.26000020e+00 -5.33565858e-02 33 66 none Cutoff separation: 1.16173500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.69238775e-05 ** NO ** 2nd-Deriv -1.62165165e-05 ** NO ** 3rd-Deriv 1.11578314e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.63000,11.61735] at 999 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CaRn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CaRn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CaRn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CaRn.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ca--Ru ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.21999565e+00 -5.09677421e-01 34 68 none Cutoff separation: 1.14748000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.60378132e-04 ** NO ** 2nd-Deriv -1.58774513e-04 ** NO ** 3rd-Deriv 1.10590779e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.61000,11.47480] at 987 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CaRu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CaRu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CaRu.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CaRu.dat") ==> Suspected discontinuity encountered at r=1.62999783e+00 (|T^5| = 1.73604996e+00) ==> Suspected discontinuity encountered at r=1.63999783e+00 (|T^5| = 1.53136878e+00) ==> Suspected discontinuity encountered at r=1.64999783e+00 (|T^5| = 1.36018974e+00) ==> Suspected discontinuity encountered at r=1.65999783e+00 (|T^5| = 1.19967809e+00) ==> Suspected discontinuity encountered at r=1.66999783e+00 (|T^5| = 1.07183302e+00) ----------------------------------------------------------------------------------------------------- DIMER Ca--S ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.80999955e+00 -7.60643789e-01 34 68 none Cutoff separation: 1.00137250e+01 -2.87954122e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -2.87954122e-13 yes 1st-Deriv 4.45289606e-04 ** NO ** 2nd-Deriv -3.11145159e-04 ** NO ** 3rd-Deriv 2.48405749e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.40500,10.01372] at 861 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CaS.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CaS.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CaS.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CaS.dat") ==> Suspected discontinuity encountered at r=1.42499977e+00 (|T^5| = 7.33724886e+00) ==> Suspected discontinuity encountered at r=1.43499977e+00 (|T^5| = 6.41146164e+00) ==> Suspected discontinuity encountered at r=1.44499977e+00 (|T^5| = 5.57420314e+00) ==> Suspected discontinuity encountered at r=1.45499977e+00 (|T^5| = 4.84887824e+00) ==> Suspected discontinuity encountered at r=1.46499977e+00 (|T^5| = 4.24235878e+00) ==> Suspected discontinuity encountered at r=1.47499977e+00 (|T^5| = 3.69617531e+00) ==> Suspected discontinuity encountered at r=1.48499977e+00 (|T^5| = 3.23326666e+00) ==> Suspected discontinuity encountered at r=1.49499977e+00 (|T^5| = 2.82912351e+00) ==> Suspected discontinuity encountered at r=1.50499977e+00 (|T^5| = 2.47181326e+00) ==> Suspected discontinuity encountered at r=1.51499977e+00 (|T^5| = 2.17186917e+00) ==> Suspected discontinuity encountered at r=1.52499977e+00 (|T^5| = 1.90128700e+00) ==> Suspected discontinuity encountered at r=1.53499977e+00 (|T^5| = 1.67127596e+00) ==> Suspected discontinuity encountered at r=1.54499977e+00 (|T^5| = 1.46449519e+00) ==> Suspected discontinuity encountered at r=1.55499977e+00 (|T^5| = 1.29323693e+00) ==> Suspected discontinuity encountered at r=1.56499977e+00 (|T^5| = 1.12984911e+00) ==> Suspected discontinuity encountered at r=1.57499977e+00 (|T^5| = 1.00579614e+00) ----------------------------------------------------------------------------------------------------- DIMER Ca--Sb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.14999892e+00 -6.39492147e-01 33 66 none Cutoff separation: 1.12253450e+01 -2.64130406e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.64130406e-13 yes 1st-Deriv 3.33958972e-04 ** NO ** 2nd-Deriv -2.08165891e-04 ** NO ** 3rd-Deriv 1.48253211e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.57500,11.22534] at 966 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CaSb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CaSb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CaSb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CaSb.dat") ==> Suspected discontinuity encountered at r=1.59499946e+00 (|T^5| = 2.59202382e+00) ==> Suspected discontinuity encountered at r=1.60499946e+00 (|T^5| = 2.26431374e+00) ==> Suspected discontinuity encountered at r=1.61499946e+00 (|T^5| = 2.00337432e+00) ==> Suspected discontinuity encountered at r=1.62499946e+00 (|T^5| = 1.78581224e+00) ==> Suspected discontinuity encountered at r=1.63499946e+00 (|T^5| = 1.56144310e+00) ==> Suspected discontinuity encountered at r=1.64499946e+00 (|T^5| = 1.39387923e+00) ==> Suspected discontinuity encountered at r=1.65499946e+00 (|T^5| = 1.23297784e+00) ==> Suspected discontinuity encountered at r=1.66499946e+00 (|T^5| = 1.08953703e+00) ----------------------------------------------------------------------------------------------------- DIMER Ca--Sc ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.46000049e+00 -4.67545744e-01 33 66 none Cutoff separation: 1.23300500e+01 -1.13679866e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.13679866e-12 yes 1st-Deriv 2.22290325e-04 ** NO ** 2nd-Deriv -1.26145532e-04 ** NO ** 3rd-Deriv 8.17902012e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.73000,12.33005] at 1061 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CaSc.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CaSc.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CaSc.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CaSc.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ca--Se ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.95999977e+00 -6.69683708e-01 34 68 none Cutoff separation: 1.05482650e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.72173602e-04 ** NO ** 2nd-Deriv -2.46883753e-04 ** NO ** 3rd-Deriv 1.86974706e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.48000,10.54827] at 907 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CaSe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CaSe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CaSe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CaSe.dat") ==> Suspected discontinuity encountered at r=1.49999988e+00 (|T^5| = 4.34098243e+00) ==> Suspected discontinuity encountered at r=1.50999988e+00 (|T^5| = 3.81342527e+00) ==> Suspected discontinuity encountered at r=1.51999988e+00 (|T^5| = 3.33403559e+00) ==> Suspected discontinuity encountered at r=1.52999988e+00 (|T^5| = 2.93531750e+00) ==> Suspected discontinuity encountered at r=1.53999988e+00 (|T^5| = 2.56387041e+00) ==> Suspected discontinuity encountered at r=1.54999988e+00 (|T^5| = 2.26837762e+00) ==> Suspected discontinuity encountered at r=1.55999988e+00 (|T^5| = 1.98506836e+00) ==> Suspected discontinuity encountered at r=1.56999988e+00 (|T^5| = 1.75014517e+00) ==> Suspected discontinuity encountered at r=1.57999988e+00 (|T^5| = 1.54392645e+00) ==> Suspected discontinuity encountered at r=1.58999988e+00 (|T^5| = 1.36013885e+00) ==> Suspected discontinuity encountered at r=1.59999988e+00 (|T^5| = 1.19639657e+00) ==> Suspected discontinuity encountered at r=1.60999988e+00 (|T^5| = 1.06553828e+00) ----------------------------------------------------------------------------------------------------- DIMER Ca--Sg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.18999785e+00 -9.04447363e-01 33 66 none Cutoff separation: 1.13679000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 4.66398515e-04 ** NO ** 2nd-Deriv -2.87079716e-04 ** NO ** 3rd-Deriv 2.01828868e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.59500,11.36790] at 978 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CaSg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CaSg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CaSg.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CaSg.dat") ==> Suspected discontinuity encountered at r=1.61499893e+00 (|T^5| = 3.30407229e+00) ==> Suspected discontinuity encountered at r=1.62499893e+00 (|T^5| = 2.92197285e+00) ==> Suspected discontinuity encountered at r=1.63499893e+00 (|T^5| = 2.58169296e+00) ==> Suspected discontinuity encountered at r=1.64499893e+00 (|T^5| = 2.29202652e+00) ==> Suspected discontinuity encountered at r=1.65499893e+00 (|T^5| = 2.02446162e+00) ==> Suspected discontinuity encountered at r=1.66499893e+00 (|T^5| = 1.80082916e+00) ==> Suspected discontinuity encountered at r=1.67499893e+00 (|T^5| = 1.59445258e+00) ==> Suspected discontinuity encountered at r=1.68499893e+00 (|T^5| = 1.41611144e+00) ==> Suspected discontinuity encountered at r=1.69499893e+00 (|T^5| = 1.25459778e+00) ==> Suspected discontinuity encountered at r=1.70499893e+00 (|T^5| = 1.13363273e+00) ==> Suspected discontinuity encountered at r=1.13349989e+01 (|T^5| = 6.59259926e+00) ----------------------------------------------------------------------------------------------------- DIMER Ca--Si ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.87000076e+00 -6.48338108e-01 34 68 none Cutoff separation: 1.02275400e+01 -1.24347386e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.24347386e-12 yes 1st-Deriv 3.71611092e-04 ** NO ** 2nd-Deriv -2.54234001e-04 ** NO ** 3rd-Deriv 1.98726918e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.43500,10.22754] at 880 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CaSi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CaSi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CaSi.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CaSi.dat") ==> Suspected discontinuity encountered at r=1.45500038e+00 (|T^5| = 5.32956665e+00) ==> Suspected discontinuity encountered at r=1.46500038e+00 (|T^5| = 4.66122974e+00) ==> Suspected discontinuity encountered at r=1.47500038e+00 (|T^5| = 4.06007172e+00) ==> Suspected discontinuity encountered at r=1.48500038e+00 (|T^5| = 3.54590894e+00) ==> Suspected discontinuity encountered at r=1.49500038e+00 (|T^5| = 3.11377428e+00) ==> Suspected discontinuity encountered at r=1.50500038e+00 (|T^5| = 2.71362331e+00) ==> Suspected discontinuity encountered at r=1.51500038e+00 (|T^5| = 2.38313073e+00) ==> Suspected discontinuity encountered at r=1.52500038e+00 (|T^5| = 2.09159599e+00) ==> Suspected discontinuity encountered at r=1.53500038e+00 (|T^5| = 1.83305339e+00) ==> Suspected discontinuity encountered at r=1.54500038e+00 (|T^5| = 1.61127477e+00) ==> Suspected discontinuity encountered at r=1.55500038e+00 (|T^5| = 1.41697533e+00) ==> Suspected discontinuity encountered at r=1.56500038e+00 (|T^5| = 1.24620973e+00) ==> Suspected discontinuity encountered at r=1.57500038e+00 (|T^5| = 1.09933359e+00) ==> Suspected discontinuity encountered at r=1.01950004e+01 (|T^5| = 6.99567308e+00) ----------------------------------------------------------------------------------------------------- DIMER Ca--Sm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.73999865e+00 -2.62691839e-01 35 70 none Cutoff separation: 1.33278500e+01 -5.16344671e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -5.16344671e-13 yes 1st-Deriv 1.15544142e-04 ** NO ** 2nd-Deriv -6.06602207e-05 ** NO ** 3rd-Deriv 3.63863192e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.87000,13.32785] at 1146 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CaSm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CaSm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CaSm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CaSm.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ca--Sn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.14999893e+00 -5.01670791e-01 33 67 none Cutoff separation: 1.12253450e+01 -1.18317628e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.18317628e-12 yes 1st-Deriv 2.61985175e-04 ** NO ** 2nd-Deriv -1.63302627e-04 ** NO ** 3rd-Deriv 1.16302145e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.57500,11.22534] at 966 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CaSn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CaSn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CaSn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CaSn.dat") ==> Suspected discontinuity encountered at r=1.59499946e+00 (|T^5| = 2.01620433e+00) ==> Suspected discontinuity encountered at r=1.60499946e+00 (|T^5| = 1.78758513e+00) ==> Suspected discontinuity encountered at r=1.61499946e+00 (|T^5| = 1.57106272e+00) ==> Suspected discontinuity encountered at r=1.62499946e+00 (|T^5| = 1.39338252e+00) ==> Suspected discontinuity encountered at r=1.63499946e+00 (|T^5| = 1.23312645e+00) ==> Suspected discontinuity encountered at r=1.64499946e+00 (|T^5| = 1.09022571e+00) ----------------------------------------------------------------------------------------------------- DIMER Ca--Sr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.71000085e+00 -1.33169406e-01 35 70 none Cutoff separation: 1.32209500e+01 -2.03072910e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.03072910e-13 yes 1st-Deriv 5.90477334e-05 ** NO ** 2nd-Deriv -3.12504818e-05 ** NO ** 3rd-Deriv 1.88968011e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.85500,13.22095] at 1137 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CaSr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CaSr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CaSr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CaSr.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ca--Ta ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.46000049e+00 -7.28103296e-01 33 66 none Cutoff separation: 1.23300500e+01 -1.77032271e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.77032271e-12 yes 1st-Deriv 3.46170017e-04 ** NO ** 2nd-Deriv -1.96444901e-04 ** NO ** 3rd-Deriv 1.27370885e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.73000,12.33005] at 1061 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CaTa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CaTa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CaTa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CaTa.dat") ==> Suspected discontinuity encountered at r=1.75000025e+00 (|T^5| = 1.40308961e+00) ==> Suspected discontinuity encountered at r=1.76000025e+00 (|T^5| = 1.28740404e+00) ==> Suspected discontinuity encountered at r=1.77000025e+00 (|T^5| = 1.12058246e+00) ==> Suspected discontinuity encountered at r=1.78000025e+00 (|T^5| = 1.01786718e+00) ----------------------------------------------------------------------------------------------------- DIMER Ca--Tb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.69999971e+00 -4.30565613e-01 34 68 none Cutoff separation: 1.31853000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.91431144e-04 ** NO ** 2nd-Deriv -1.01589318e-04 ** NO ** 3rd-Deriv 6.15741966e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.85000,13.18530] at 1134 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CaTb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CaTb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CaTb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CaTb.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ca--Tc ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.22999679e+00 -6.69171386e-01 34 68 none Cutoff separation: 1.15104500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.40797988e-04 ** NO ** 2nd-Deriv -2.07171261e-04 ** NO ** 3rd-Deriv 1.43846710e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.61500,11.51045] at 990 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CaTc.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CaTc.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CaTc.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CaTc.dat") ==> Suspected discontinuity encountered at r=1.63499839e+00 (|T^5| = 2.21814581e+00) ==> Suspected discontinuity encountered at r=1.64499839e+00 (|T^5| = 1.96544748e+00) ==> Suspected discontinuity encountered at r=1.65499839e+00 (|T^5| = 1.74146577e+00) ==> Suspected discontinuity encountered at r=1.66499839e+00 (|T^5| = 1.54837138e+00) ==> Suspected discontinuity encountered at r=1.67499839e+00 (|T^5| = 1.36686727e+00) ==> Suspected discontinuity encountered at r=1.68499839e+00 (|T^5| = 1.22246889e+00) ==> Suspected discontinuity encountered at r=1.69499839e+00 (|T^5| = 1.06979166e+00) ----------------------------------------------------------------------------------------------------- DIMER Ca--Te ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.13999778e+00 -5.90277580e-01 33 66 none Cutoff separation: 1.11897100e+01 -2.96927305e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.96927305e-13 yes 1st-Deriv 3.09238723e-04 ** NO ** 2nd-Deriv -1.93370932e-04 ** NO ** 3rd-Deriv 1.38155001e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.57000,11.18971] at 962 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CaTe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CaTe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CaTe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CaTe.dat") ==> Suspected discontinuity encountered at r=1.58999889e+00 (|T^5| = 2.44055470e+00) ==> Suspected discontinuity encountered at r=1.59999889e+00 (|T^5| = 2.14568525e+00) ==> Suspected discontinuity encountered at r=1.60999889e+00 (|T^5| = 1.89715257e+00) ==> Suspected discontinuity encountered at r=1.61999889e+00 (|T^5| = 1.67990621e+00) ==> Suspected discontinuity encountered at r=1.62999889e+00 (|T^5| = 1.47984981e+00) ==> Suspected discontinuity encountered at r=1.63999889e+00 (|T^5| = 1.31476716e+00) ==> Suspected discontinuity encountered at r=1.64999889e+00 (|T^5| = 1.16130254e+00) ==> Suspected discontinuity encountered at r=1.65999889e+00 (|T^5| = 1.03485912e+00) ----------------------------------------------------------------------------------------------------- DIMER Ca--Th ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.81999651e+00 -5.53441162e-01 35 70 none Cutoff separation: 1.36129500e+01 -4.57404730e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -4.57404730e-13 yes 1st-Deriv 2.38328986e-04 ** NO ** 2nd-Deriv -1.22501320e-04 ** NO ** 3rd-Deriv 7.19420418e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.91000,13.61295] at 1171 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CaTh.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CaTh.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CaTh.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CaTh.dat") ==> Suspected discontinuity encountered at r=1.35799983e+01 (|T^5| = 3.31356322e+00) ----------------------------------------------------------------------------------------------------- DIMER Ca--Ti ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.36000035e+00 -3.95337093e-01 33 66 none Cutoff separation: 1.19737000e+01 -1.92650366e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.92650366e-13 yes 1st-Deriv 1.93552257e-04 ** NO ** 2nd-Deriv -1.13106097e-04 ** NO ** 3rd-Deriv 7.55182454e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.68000,11.97370] at 1030 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CaTi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CaTi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CaTi.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CaTi.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ca--Tl ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.21000013e+00 -2.76437861e-01 34 68 none Cutoff separation: 1.14391500e+01 -6.98662590e-14 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -6.98662590e-14 yes 1st-Deriv 1.41665759e-04 ** NO ** 2nd-Deriv -8.66537351e-05 ** NO ** 3rd-Deriv 6.05602657e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.60500,11.43915] at 984 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CaTl.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CaTl.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CaTl.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CaTl.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ca--Tm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.66000078e+00 -2.62691843e-01 34 69 none Cutoff separation: 1.30428000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.18067708e-04 ** NO ** 2nd-Deriv -6.33414491e-05 ** NO ** 3rd-Deriv 3.88185230e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.83000,13.04280] at 1122 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CaTm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CaTm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CaTm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CaTm.dat") ==> Suspected discontinuity encountered at r=1.30100004e+01 (|T^5| = 1.83018724e+00) ----------------------------------------------------------------------------------------------------- DIMER Ca--Ts ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.41000042e+00 -4.06342561e-01 33 66 none Cutoff separation: 1.21519000e+01 -6.32665795e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -6.32665795e-13 yes 1st-Deriv 1.96021157e-04 ** NO ** 2nd-Deriv -1.12869061e-04 ** NO ** 3rd-Deriv 7.42548755e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.70500,12.15190] at 1045 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CaTs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CaTs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CaTs.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CaTs.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ca--U ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.71999637e+00 -3.12536279e-01 35 70 none Cutoff separation: 1.32566000e+01 -8.08106891e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -8.08106891e-13 yes 1st-Deriv 1.38205022e-04 ** NO ** 2nd-Deriv -7.29470649e-05 ** NO ** 3rd-Deriv 4.39916159e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.86000,13.25660] at 1140 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CaU.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CaU.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CaU.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CaU.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ca--V ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.28999799e+00 -6.03725830e-01 33 66 none Cutoff separation: 1.17242500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.01863991e-04 ** NO ** 2nd-Deriv -1.80156601e-04 ** NO ** 3rd-Deriv 1.22808835e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.64500,11.72425] at 1008 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CaV.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CaV.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CaV.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CaV.dat") ==> Suspected discontinuity encountered at r=1.66499900e+00 (|T^5| = 1.74739390e+00) ==> Suspected discontinuity encountered at r=1.67499900e+00 (|T^5| = 1.53594729e+00) ==> Suspected discontinuity encountered at r=1.68499900e+00 (|T^5| = 1.37287172e+00) ==> Suspected discontinuity encountered at r=1.69499900e+00 (|T^5| = 1.21135327e+00) ==> Suspected discontinuity encountered at r=1.70499900e+00 (|T^5| = 1.10202850e+00) ----------------------------------------------------------------------------------------------------- DIMER Ca--W ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.37999700e+00 -9.53371215e-01 33 66 none Cutoff separation: 1.20449500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 4.64000092e-04 ** NO ** 2nd-Deriv -2.69555747e-04 ** NO ** 3rd-Deriv 1.78838085e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.69000,12.04495] at 1036 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CaW.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CaW.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CaW.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CaW.dat") ==> Suspected discontinuity encountered at r=1.70999850e+00 (|T^5| = 2.26904100e+00) ==> Suspected discontinuity encountered at r=1.71999850e+00 (|T^5| = 1.92407243e+00) ==> Suspected discontinuity encountered at r=1.72999850e+00 (|T^5| = 1.78736575e+00) ==> Suspected discontinuity encountered at r=1.73999850e+00 (|T^5| = 1.59255839e+00) ==> Suspected discontinuity encountered at r=1.74999850e+00 (|T^5| = 1.38523624e+00) ==> Suspected discontinuity encountered at r=1.75999850e+00 (|T^5| = 1.26572786e+00) ==> Suspected discontinuity encountered at r=1.76999850e+00 (|T^5| = 1.11828632e+00) ==> Suspected discontinuity encountered at r=1.77999850e+00 (|T^5| = 1.00517948e+00) ----------------------------------------------------------------------------------------------------- DIMER Ca--Xe ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.16000006e+00 -5.62427796e-02 33 66 none Cutoff separation: 1.12609850e+01 -3.75361431e-14 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -3.75361431e-14 yes 1st-Deriv 2.92784453e-05 ** NO ** 2nd-Deriv -1.81923073e-05 ** NO ** 3rd-Deriv 1.29153340e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.58000,11.26098] at 969 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CaXe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CaXe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CaXe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CaXe.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ca--Y ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.66000078e+00 -6.04521504e-01 34 68 none Cutoff separation: 1.30428000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.71704167e-04 ** NO ** 2nd-Deriv -1.45764968e-04 ** NO ** 3rd-Deriv 8.93314069e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.83000,13.04280] at 1122 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CaY.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CaY.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CaY.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CaY.dat") ==> Suspected discontinuity encountered at r=1.30100004e+01 (|T^5| = 4.21173163e+00) ----------------------------------------------------------------------------------------------------- DIMER Ca--Yb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.62999736e+00 -1.31405641e-01 35 70 none Cutoff separation: 1.29358500e+01 -7.26710901e-14 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -7.26710901e-14 yes 1st-Deriv 5.95498162e-05 ** NO ** 2nd-Deriv -3.22108068e-05 ** NO ** 3rd-Deriv 1.99067733e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.81500,12.93585] at 1113 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CaYb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CaYb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CaYb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CaYb.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ca--Zn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.97999643e+00 -1.59262463e-01 34 68 none Cutoff separation: 1.06195350e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 8.79148951e-05 ** NO ** 2nd-Deriv -5.79332511e-05 ** NO ** 3rd-Deriv 4.35841020e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.49000,10.61954] at 913 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CaZn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CaZn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CaZn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CaZn.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ca--Zr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.51000056e+00 -6.35725830e-01 33 66 none Cutoff separation: 1.25082500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.97941090e-04 ** NO ** 2nd-Deriv -1.66668379e-04 ** NO ** 3rd-Deriv 1.06501675e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.75500,12.50825] at 1076 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CaZr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CaZr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CaZr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CaZr.dat") ==> Suspected discontinuity encountered at r=1.77500028e+00 (|T^5| = 1.10511853e+00) ==> Suspected discontinuity encountered at r=1.24750003e+01 (|T^5| = 3.09597496e+00) ----------------------------------------------------------------------------------------------------- DIMER Cd--Ce ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.48000276e+00 -3.11155224e-01 33 66 none Cutoff separation: 1.24013500e+01 -2.93463550e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.93463550e-13 yes 1st-Deriv 1.47083931e-04 ** NO ** 2nd-Deriv -8.29874491e-05 ** NO ** 3rd-Deriv 5.34980169e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.74000,12.40135] at 1067 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CdCe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CdCe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CdCe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CdCe.dat") ==> Suspected discontinuity encountered at r=1.23700014e+01 (|T^5| = 1.36137385e+00) ----------------------------------------------------------------------------------------------------- DIMER Cd--Cf ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.12000113e+00 -1.52956129e-01 33 66 none Cutoff separation: 1.11184500e+01 -3.07393407e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -3.07393407e-13 yes 1st-Deriv 8.06452899e-05 ** NO ** 2nd-Deriv -5.07517371e-05 ** NO ** 3rd-Deriv 3.64922725e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.56000,11.11845] at 956 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CdCf.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CdCf.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CdCf.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CdCf.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Cd--Cl ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.45999905e+00 -4.10962040e-01 32 64 none Cutoff separation: 8.76646500e+00 -2.69276138e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -2.69276138e-13 yes 1st-Deriv 2.74810406e-04 ** NO ** 2nd-Deriv -2.19343527e-04 ** NO ** 3rd-Deriv 2.00029739e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.23000,8.76646] at 754 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CdCl.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CdCl.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CdCl.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CdCl.dat") ==> Suspected discontinuity encountered at r=1.24999952e+00 (|T^5| = 1.09760014e+01) ==> Suspected discontinuity encountered at r=1.25999952e+00 (|T^5| = 9.36709738e+00) ==> Suspected discontinuity encountered at r=1.26999952e+00 (|T^5| = 8.00165027e+00) ==> Suspected discontinuity encountered at r=1.27999952e+00 (|T^5| = 6.83985738e+00) ==> Suspected discontinuity encountered at r=1.28999952e+00 (|T^5| = 5.85882211e+00) ==> Suspected discontinuity encountered at r=1.29999952e+00 (|T^5| = 5.02466876e+00) ==> Suspected discontinuity encountered at r=1.30999952e+00 (|T^5| = 4.31099543e+00) ==> Suspected discontinuity encountered at r=1.31999952e+00 (|T^5| = 3.70270712e+00) ==> Suspected discontinuity encountered at r=1.32999952e+00 (|T^5| = 3.18887046e+00) ==> Suspected discontinuity encountered at r=1.33999952e+00 (|T^5| = 2.74398270e+00) ==> Suspected discontinuity encountered at r=1.34999952e+00 (|T^5| = 2.36588527e+00) ==> Suspected discontinuity encountered at r=1.35999952e+00 (|T^5| = 2.04500537e+00) ==> Suspected discontinuity encountered at r=1.36999952e+00 (|T^5| = 1.76280663e+00) ==> Suspected discontinuity encountered at r=1.37999952e+00 (|T^5| = 1.52780364e+00) ==> Suspected discontinuity encountered at r=1.38999952e+00 (|T^5| = 1.32207497e+00) ==> Suspected discontinuity encountered at r=1.39999952e+00 (|T^5| = 1.14498746e+00) ----------------------------------------------------------------------------------------------------- DIMER Cd--Cm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.13000225e+00 -2.66802060e-01 33 66 none Cutoff separation: 1.11541000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.40219529e-04 ** NO ** 2nd-Deriv -8.79650412e-05 ** NO ** 3rd-Deriv 6.30220756e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.56500,11.15410] at 959 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CdCm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CdCm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CdCm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CdCm.dat") ==> Suspected discontinuity encountered at r=1.58500113e+00 (|T^5| = 1.12789060e+00) ----------------------------------------------------------------------------------------------------- DIMER Cd--Cn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.65999933e+00 -3.92391787e-02 32 64 none Cutoff separation: 9.47918500e+00 -8.70861136e-14 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -8.70861136e-14 yes 1st-Deriv 2.42664048e-05 ** NO ** 2nd-Deriv -1.79122685e-05 ** NO ** 3rd-Deriv 1.51068475e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.33000,9.47918] at 815 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CdCn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CdCn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CdCn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CdCn.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Cd--Co ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.69999827e+00 -2.19389847e-01 32 64 none Cutoff separation: 9.62173000e+00 -1.78695763e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.78695763e-13 yes 1st-Deriv 1.33665287e-04 ** NO ** 2nd-Deriv -9.72034369e-05 ** NO ** 3rd-Deriv 8.07649083e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.35000,9.62173] at 828 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CdCo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CdCo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CdCo.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CdCo.dat") ==> Suspected discontinuity encountered at r=1.36999914e+00 (|T^5| = 2.88301443e+00) ==> Suspected discontinuity encountered at r=1.37999914e+00 (|T^5| = 2.49369969e+00) ==> Suspected discontinuity encountered at r=1.38999914e+00 (|T^5| = 2.15458583e+00) ==> Suspected discontinuity encountered at r=1.39999914e+00 (|T^5| = 1.87225958e+00) ==> Suspected discontinuity encountered at r=1.40999914e+00 (|T^5| = 1.62190400e+00) ==> Suspected discontinuity encountered at r=1.41999914e+00 (|T^5| = 1.41071876e+00) ==> Suspected discontinuity encountered at r=1.42999914e+00 (|T^5| = 1.22390263e+00) ==> Suspected discontinuity encountered at r=1.43999914e+00 (|T^5| = 1.06712122e+00) ==> Suspected discontinuity encountered at r=9.58999914e+00 (|T^5| = 2.10556929e+00) ----------------------------------------------------------------------------------------------------- DIMER Cd--Cr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.83000183e+00 -2.40608539e-01 34 68 none Cutoff separation: 1.00849950e+01 -5.64113182e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -5.64113182e-13 yes 1st-Deriv 1.39860435e-04 ** NO ** 2nd-Deriv -9.70365481e-05 ** NO ** 3rd-Deriv 7.69225898e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.41500,10.08499] at 867 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CdCr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CdCr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CdCr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CdCr.dat") ==> Suspected discontinuity encountered at r=1.43500092e+00 (|T^5| = 2.20842210e+00) ==> Suspected discontinuity encountered at r=1.44500092e+00 (|T^5| = 1.91606569e+00) ==> Suspected discontinuity encountered at r=1.45500092e+00 (|T^5| = 1.67419435e+00) ==> Suspected discontinuity encountered at r=1.46500092e+00 (|T^5| = 1.45983833e+00) ==> Suspected discontinuity encountered at r=1.47500092e+00 (|T^5| = 1.27190706e+00) ==> Suspected discontinuity encountered at r=1.48500092e+00 (|T^5| = 1.11570909e+00) ----------------------------------------------------------------------------------------------------- DIMER Cd--Cs ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.88000333e+00 -1.25281023e-01 35 71 none Cutoff separation: 1.38267500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 5.31166208e-05 ** NO ** 2nd-Deriv -2.68806029e-05 ** NO ** 3rd-Deriv 1.55394383e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.94000,13.82675] at 1189 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CdCs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CdCs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CdCs.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CdCs.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Cd--Cu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.75999948e+00 -2.77530770e-01 32 64 none Cutoff separation: 9.83554499e+00 -9.88099901e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -9.88099901e-13 yes 1st-Deriv 1.65412943e-04 ** NO ** 2nd-Deriv -1.17675814e-04 ** NO ** 3rd-Deriv 9.56495741e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.38000,9.83554] at 846 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CdCu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CdCu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CdCu.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CdCu.dat") ==> Suspected discontinuity encountered at r=1.39999974e+00 (|T^5| = 3.08190048e+00) ==> Suspected discontinuity encountered at r=1.40999974e+00 (|T^5| = 2.67205297e+00) ==> Suspected discontinuity encountered at r=1.41999974e+00 (|T^5| = 2.31953461e+00) ==> Suspected discontinuity encountered at r=1.42999974e+00 (|T^5| = 2.02118357e+00) ==> Suspected discontinuity encountered at r=1.43999974e+00 (|T^5| = 1.75427959e+00) ==> Suspected discontinuity encountered at r=1.44999974e+00 (|T^5| = 1.53057283e+00) ==> Suspected discontinuity encountered at r=1.45999974e+00 (|T^5| = 1.33471735e+00) ==> Suspected discontinuity encountered at r=1.46999974e+00 (|T^5| = 1.16210427e+00) ==> Suspected discontinuity encountered at r=1.47999974e+00 (|T^5| = 1.01890516e+00) ----------------------------------------------------------------------------------------------------- DIMER Cd--Db ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.93000197e+00 -3.68418259e-01 34 68 none Cutoff separation: 1.04413500e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.06845047e-04 ** NO ** 2nd-Deriv -1.38631533e-04 ** NO ** 3rd-Deriv 1.06073919e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.46500,10.44135] at 898 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CdDb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CdDb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CdDb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CdDb.dat") ==> Suspected discontinuity encountered at r=1.48500099e+00 (|T^5| = 2.59160286e+00) ==> Suspected discontinuity encountered at r=1.49500099e+00 (|T^5| = 2.26249054e+00) ==> Suspected discontinuity encountered at r=1.50500099e+00 (|T^5| = 1.97868226e+00) ==> Suspected discontinuity encountered at r=1.51500099e+00 (|T^5| = 1.73710120e+00) ==> Suspected discontinuity encountered at r=1.52500099e+00 (|T^5| = 1.52154562e+00) ==> Suspected discontinuity encountered at r=1.53500099e+00 (|T^5| = 1.33721101e+00) ==> Suspected discontinuity encountered at r=1.54500099e+00 (|T^5| = 1.17152006e+00) ==> Suspected discontinuity encountered at r=1.55500099e+00 (|T^5| = 1.03486317e+00) ----------------------------------------------------------------------------------------------------- DIMER Cd--Ds ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.72000055e+00 -3.26284745e-01 32 64 none Cutoff separation: 9.69300000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.97331489e-04 ** NO ** 2nd-Deriv -1.42455729e-04 ** NO ** 3rd-Deriv 1.17442271e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.36000,9.69300] at 834 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CdDs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CdDs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CdDs.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CdDs.dat") ==> Suspected discontinuity encountered at r=1.38000027e+00 (|T^5| = 4.05181560e+00) ==> Suspected discontinuity encountered at r=1.39000027e+00 (|T^5| = 3.50511460e+00) ==> Suspected discontinuity encountered at r=1.40000027e+00 (|T^5| = 3.03918696e+00) ==> Suspected discontinuity encountered at r=1.41000027e+00 (|T^5| = 2.63727755e+00) ==> Suspected discontinuity encountered at r=1.42000027e+00 (|T^5| = 2.29163679e+00) ==> Suspected discontinuity encountered at r=1.43000027e+00 (|T^5| = 1.98895819e+00) ==> Suspected discontinuity encountered at r=1.44000027e+00 (|T^5| = 1.73540407e+00) ==> Suspected discontinuity encountered at r=1.45000027e+00 (|T^5| = 1.50721623e+00) ==> Suspected discontinuity encountered at r=1.46000027e+00 (|T^5| = 1.31822389e+00) ==> Suspected discontinuity encountered at r=1.47000027e+00 (|T^5| = 1.14734958e+00) ==> Suspected discontinuity encountered at r=1.48000027e+00 (|T^5| = 1.00349966e+00) ==> Suspected discontinuity encountered at r=9.66000027e+00 (|T^5| = 2.35072327e+00) ----------------------------------------------------------------------------------------------------- DIMER Cd--Dy ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.36000034e+00 -1.61229916e-01 33 66 none Cutoff separation: 1.19737000e+01 -2.19717555e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.19717555e-13 yes 1st-Deriv 7.89362161e-05 ** NO ** 2nd-Deriv -4.61279423e-05 ** NO ** 3rd-Deriv 3.07985272e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.68000,11.97370] at 1030 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CdDy.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CdDy.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CdDy.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CdDy.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Cd--Er ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.33000255e+00 -1.66823498e-01 33 66 none Cutoff separation: 1.18668000e+01 -3.90135163e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -3.90135163e-13 yes 1st-Deriv 8.24105119e-05 ** NO ** 2nd-Deriv -4.85920408e-05 ** NO ** 3rd-Deriv 3.27360106e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.66500,11.86680] at 1021 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CdEr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CdEr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CdEr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CdEr.dat") ==> Suspected discontinuity encountered at r=1.18350013e+01 (|T^5| = 1.06755068e+00) ----------------------------------------------------------------------------------------------------- DIMER Cd--Es ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.09000332e+00 -1.52956129e-01 34 68 none Cutoff separation: 1.10115500e+01 -1.17329811e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.17329811e-13 yes 1st-Deriv 8.14281805e-05 ** NO ** 2nd-Deriv -5.17419065e-05 ** NO ** 3rd-Deriv 3.75654167e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.54500,11.01155] at 947 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CdEs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CdEs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CdEs.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CdEs.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Cd--Eu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.42000155e+00 -1.27261367e-01 33 66 none Cutoff separation: 1.21875000e+01 -1.93828460e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.93828460e-13 yes 1st-Deriv 6.12132389e-05 ** NO ** 2nd-Deriv -3.51436511e-05 ** NO ** 3rd-Deriv 2.30529487e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.71000,12.18750] at 1048 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CdEu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CdEu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CdEu.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CdEu.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Cd--F ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.00999840e+00 -2.45960708e-01 32 64 none Cutoff separation: 7.16285000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.01294674e-04 ** NO ** 2nd-Deriv -1.96639814e-04 ** NO ** 3rd-Deriv 2.19425527e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.00500,7.16285] at 616 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CdF.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CdF.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CdF.dat") ==> Suspected discontinuity encountered at r=1.02499920e+00 (|T^5| = 1.64299665e+00) ==> Suspected discontinuity encountered at r=1.03499920e+00 (|T^5| = 1.36717879e+00) ==> Suspected discontinuity encountered at r=1.04499920e+00 (|T^5| = 1.13966217e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CdF.dat") ==> Suspected discontinuity encountered at r=1.02499920e+00 (|T^5| = 3.03428307e+01) ==> Suspected discontinuity encountered at r=1.03499920e+00 (|T^5| = 2.50033270e+01) ==> Suspected discontinuity encountered at r=1.04499920e+00 (|T^5| = 2.06488154e+01) ==> Suspected discontinuity encountered at r=1.05499920e+00 (|T^5| = 1.70738643e+01) ==> Suspected discontinuity encountered at r=1.06499920e+00 (|T^5| = 1.41507225e+01) ==> Suspected discontinuity encountered at r=1.07499920e+00 (|T^5| = 1.17484717e+01) ==> Suspected discontinuity encountered at r=1.08499920e+00 (|T^5| = 9.76369853e+00) ==> Suspected discontinuity encountered at r=1.09499920e+00 (|T^5| = 8.13755862e+00) ==> Suspected discontinuity encountered at r=1.10499920e+00 (|T^5| = 6.78496148e+00) ==> Suspected discontinuity encountered at r=1.11499920e+00 (|T^5| = 5.67178422e+00) ==> Suspected discontinuity encountered at r=1.12499920e+00 (|T^5| = 4.74775297e+00) ==> Suspected discontinuity encountered at r=1.13499920e+00 (|T^5| = 3.97798403e+00) ==> Suspected discontinuity encountered at r=1.14499920e+00 (|T^5| = 3.34151124e+00) ==> Suspected discontinuity encountered at r=1.15499920e+00 (|T^5| = 2.80880498e+00) ==> Suspected discontinuity encountered at r=1.16499920e+00 (|T^5| = 2.36608910e+00) ==> Suspected discontinuity encountered at r=1.17499920e+00 (|T^5| = 1.99441621e+00) ==> Suspected discontinuity encountered at r=1.18499920e+00 (|T^5| = 1.68518989e+00) ==> Suspected discontinuity encountered at r=1.19499920e+00 (|T^5| = 1.42498238e+00) ==> Suspected discontinuity encountered at r=1.20499920e+00 (|T^5| = 1.20670928e+00) ==> Suspected discontinuity encountered at r=1.21499920e+00 (|T^5| = 1.02338906e+00) ----------------------------------------------------------------------------------------------------- DIMER Cd--Fe ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.75999948e+00 -2.11230507e-01 32 64 none Cutoff separation: 9.83554499e+00 -7.52049356e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -7.52049356e-13 yes 1st-Deriv 1.25896887e-04 ** NO ** 2nd-Deriv -8.95638415e-05 ** NO ** 3rd-Deriv 7.27995245e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.38000,9.83554] at 846 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CdFe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CdFe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CdFe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CdFe.dat") ==> Suspected discontinuity encountered at r=1.39999974e+00 (|T^5| = 2.34526172e+00) ==> Suspected discontinuity encountered at r=1.40999974e+00 (|T^5| = 2.03417896e+00) ==> Suspected discontinuity encountered at r=1.41999974e+00 (|T^5| = 1.76492357e+00) ==> Suspected discontinuity encountered at r=1.42999974e+00 (|T^5| = 1.53894519e+00) ==> Suspected discontinuity encountered at r=1.43999974e+00 (|T^5| = 1.33446784e+00) ==> Suspected discontinuity encountered at r=1.44999974e+00 (|T^5| = 1.16561217e+00) ==> Suspected discontinuity encountered at r=1.45999974e+00 (|T^5| = 1.01538020e+00) ----------------------------------------------------------------------------------------------------- DIMER Cd--Fl ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.87000076e+00 -1.70654828e-01 34 68 none Cutoff separation: 1.02275500e+01 -2.65239491e-14 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -2.65239491e-14 yes 1st-Deriv 9.78143842e-05 ** NO ** 2nd-Deriv -6.69186645e-05 ** NO ** 3rd-Deriv 5.23082156e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.43500,10.22755] at 880 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CdFl.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CdFl.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CdFl.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CdFl.dat") ==> Suspected discontinuity encountered at r=1.45500038e+00 (|T^5| = 1.40315942e+00) ==> Suspected discontinuity encountered at r=1.46500038e+00 (|T^5| = 1.22666952e+00) ==> Suspected discontinuity encountered at r=1.47500038e+00 (|T^5| = 1.06889989e+00) ==> Suspected discontinuity encountered at r=1.01950004e+01 (|T^5| = 1.82753575e+00) ----------------------------------------------------------------------------------------------------- DIMER Cd--Fm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.10999999e+00 -1.58262667e-01 33 67 none Cutoff separation: 1.10828000e+01 -2.45360183e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.45360183e-13 yes 1st-Deriv 8.37119931e-05 ** NO ** 2nd-Deriv -5.28511372e-05 ** NO ** 3rd-Deriv 3.81240556e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.55500,11.08280] at 953 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CdFm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CdFm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CdFm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CdFm.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Cd--Fr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.03999908e+00 -1.18852016e-01 35 70 none Cutoff separation: 1.43969500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 4.83942619e-05 ** NO ** 2nd-Deriv -2.35206894e-05 ** NO ** 3rd-Deriv 1.30557190e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [2.02000,14.39695] at 1238 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CdFr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CdFr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CdFr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CdFr.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Cd--Ga ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.65999933e+00 -2.00223664e-01 32 64 none Cutoff separation: 9.47918499e+00 -8.13390913e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -8.13390913e-13 yes 1st-Deriv 1.23822889e-04 ** NO ** 2nd-Deriv -9.13999770e-05 ** NO ** 3rd-Deriv 7.70849046e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.33000,9.47918] at 815 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CdGa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CdGa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CdGa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CdGa.dat") ==> Suspected discontinuity encountered at r=1.34999967e+00 (|T^5| = 2.94460983e+00) ==> Suspected discontinuity encountered at r=1.35999967e+00 (|T^5| = 2.54489543e+00) ==> Suspected discontinuity encountered at r=1.36999967e+00 (|T^5| = 2.19701803e+00) ==> Suspected discontinuity encountered at r=1.37999967e+00 (|T^5| = 1.90179527e+00) ==> Suspected discontinuity encountered at r=1.38999967e+00 (|T^5| = 1.64631445e+00) ==> Suspected discontinuity encountered at r=1.39999967e+00 (|T^5| = 1.42590916e+00) ==> Suspected discontinuity encountered at r=1.40999967e+00 (|T^5| = 1.23952093e+00) ==> Suspected discontinuity encountered at r=1.41999967e+00 (|T^5| = 1.07341740e+00) ----------------------------------------------------------------------------------------------------- DIMER Cd--Gd ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.39999928e+00 -2.81234063e-01 33 66 none Cutoff separation: 1.21162500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.36068184e-04 ** NO ** 2nd-Deriv -7.85792450e-05 ** NO ** 3rd-Deriv 5.18369310e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.70000,12.11625] at 1042 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CdGd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CdGd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CdGd.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CdGd.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Cd--Ge ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.64000268e+00 -3.19023840e-01 32 64 none Cutoff separation: 9.40791501e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.98787340e-04 ** NO ** 2nd-Deriv -1.47849785e-04 ** NO ** 3rd-Deriv 1.25561963e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.32000,9.40792] at 809 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CdGe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CdGe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CdGe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CdGe.dat") ==> Suspected discontinuity encountered at r=1.34000134e+00 (|T^5| = 4.97711074e+00) ==> Suspected discontinuity encountered at r=1.35000134e+00 (|T^5| = 4.28660695e+00) ==> Suspected discontinuity encountered at r=1.36000134e+00 (|T^5| = 3.70212599e+00) ==> Suspected discontinuity encountered at r=1.37000134e+00 (|T^5| = 3.19919727e+00) ==> Suspected discontinuity encountered at r=1.38000134e+00 (|T^5| = 2.76563668e+00) ==> Suspected discontinuity encountered at r=1.39000134e+00 (|T^5| = 2.39734216e+00) ==> Suspected discontinuity encountered at r=1.40000134e+00 (|T^5| = 2.07470557e+00) ==> Suspected discontinuity encountered at r=1.41000134e+00 (|T^5| = 1.80360790e+00) ==> Suspected discontinuity encountered at r=1.42000134e+00 (|T^5| = 1.56382488e+00) ==> Suspected discontinuity encountered at r=1.43000134e+00 (|T^5| = 1.36147430e+00) ==> Suspected discontinuity encountered at r=1.44000134e+00 (|T^5| = 1.18246790e+00) ==> Suspected discontinuity encountered at r=1.45000134e+00 (|T^5| = 1.03399581e+00) ----------------------------------------------------------------------------------------------------- DIMER Cd--H ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.75000083e+00 -4.10714928e-01 30 60 none Cutoff separation: 6.23631500e+00 -1.90512254e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.90512254e-12 yes 1st-Deriv 3.86070904e-04 ** NO ** 2nd-Deriv -4.33166819e-04 ** NO ** 3rd-Deriv 5.55291981e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [0.87500,6.23631] at 537 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CdH.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CdH.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CdH.dat") ==> Suspected discontinuity encountered at r=8.95000417e-01 (|T^5| = 6.77192827e+00) ==> Suspected discontinuity encountered at r=9.05000417e-01 (|T^5| = 5.48798903e+00) ==> Suspected discontinuity encountered at r=9.15000417e-01 (|T^5| = 4.45770547e+00) ==> Suspected discontinuity encountered at r=9.25000417e-01 (|T^5| = 3.62899645e+00) ==> Suspected discontinuity encountered at r=9.35000417e-01 (|T^5| = 2.96085288e+00) ==> Suspected discontinuity encountered at r=9.45000417e-01 (|T^5| = 2.42092551e+00) ==> Suspected discontinuity encountered at r=9.55000417e-01 (|T^5| = 1.98363313e+00) ==> Suspected discontinuity encountered at r=9.65000417e-01 (|T^5| = 1.62868635e+00) ==> Suspected discontinuity encountered at r=9.75000417e-01 (|T^5| = 1.33995565e+00) ==> Suspected discontinuity encountered at r=9.85000417e-01 (|T^5| = 1.10459560e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CdH.dat") ==> Suspected discontinuity encountered at r=8.95000417e-01 (|T^5| = 1.43154818e+02) ==> Suspected discontinuity encountered at r=9.05000417e-01 (|T^5| = 1.14740737e+02) ==> Suspected discontinuity encountered at r=9.15000417e-01 (|T^5| = 9.21911286e+01) ==> Suspected discontinuity encountered at r=9.25000417e-01 (|T^5| = 7.42380312e+01) ==> Suspected discontinuity encountered at r=9.35000417e-01 (|T^5| = 5.99315337e+01) ==> Suspected discontinuity encountered at r=9.45000417e-01 (|T^5| = 4.84837061e+01) ==> Suspected discontinuity encountered at r=9.55000417e-01 (|T^5| = 3.93146164e+01) ==> Suspected discontinuity encountered at r=9.65000417e-01 (|T^5| = 3.19451618e+01) ==> Suspected discontinuity encountered at r=9.75000417e-01 (|T^5| = 2.60162982e+01) ==> Suspected discontinuity encountered at r=9.85000417e-01 (|T^5| = 2.12275637e+01) ==> Suspected discontinuity encountered at r=9.95000417e-01 (|T^5| = 1.73614404e+01) ==> Suspected discontinuity encountered at r=1.00500042e+00 (|T^5| = 1.42207484e+01) ==> Suspected discontinuity encountered at r=1.01500042e+00 (|T^5| = 1.16783900e+01) ==> Suspected discontinuity encountered at r=1.02500042e+00 (|T^5| = 9.60278254e+00) ==> Suspected discontinuity encountered at r=1.03500042e+00 (|T^5| = 7.91584709e+00) ==> Suspected discontinuity encountered at r=1.04500042e+00 (|T^5| = 6.53382831e+00) ==> Suspected discontinuity encountered at r=1.05500042e+00 (|T^5| = 5.40520001e+00) ==> Suspected discontinuity encountered at r=1.06500042e+00 (|T^5| = 4.47780051e+00) ==> Suspected discontinuity encountered at r=1.07500042e+00 (|T^5| = 3.71754494e+00) ==> Suspected discontinuity encountered at r=1.08500042e+00 (|T^5| = 3.09044377e+00) ==> Suspected discontinuity encountered at r=1.09500042e+00 (|T^5| = 2.57375971e+00) ==> Suspected discontinuity encountered at r=1.10500042e+00 (|T^5| = 2.14785770e+00) ==> Suspected discontinuity encountered at r=1.11500042e+00 (|T^5| = 1.79391629e+00) ==> Suspected discontinuity encountered at r=1.12500042e+00 (|T^5| = 1.50168296e+00) ==> Suspected discontinuity encountered at r=1.13500042e+00 (|T^5| = 1.25897325e+00) ==> Suspected discontinuity encountered at r=1.14500042e+00 (|T^5| = 1.05630186e+00) ==> Suspected discontinuity encountered at r=6.20500042e+00 (|T^5| = 7.85595654e+00) ----------------------------------------------------------------------------------------------------- DIMER Cd--He ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.72000079e+00 -5.95733852e-03 30 60 none Cutoff separation: 6.12940501e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 5.69755994e-06 ** NO ** 2nd-Deriv -6.50444874e-06 ** NO ** 3rd-Deriv 8.47734468e-06 ** NO ** C o n t i n u i t y Checking continuity for r = [0.86000,6.12941] at 527 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CdHe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CdHe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CdHe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CdHe.dat") ==> Suspected discontinuity encountered at r=8.80000396e-01 (|T^5| = 2.36247165e+00) ==> Suspected discontinuity encountered at r=8.90000396e-01 (|T^5| = 1.88643515e+00) ==> Suspected discontinuity encountered at r=9.00000396e-01 (|T^5| = 1.51005677e+00) ==> Suspected discontinuity encountered at r=9.10000396e-01 (|T^5| = 1.21180201e+00) ----------------------------------------------------------------------------------------------------- DIMER Cd--Hf ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.19000347e+00 -3.55818877e-01 33 66 none Cutoff separation: 1.13679000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.83487877e-04 ** NO ** 2nd-Deriv -1.12943255e-04 ** NO ** 3rd-Deriv 7.93986671e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.59500,11.36790] at 978 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CdHf.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CdHf.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CdHf.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CdHf.dat") ==> Suspected discontinuity encountered at r=1.61500173e+00 (|T^5| = 1.29564473e+00) ==> Suspected discontinuity encountered at r=1.62500173e+00 (|T^5| = 1.15166557e+00) ==> Suspected discontinuity encountered at r=1.63500173e+00 (|T^5| = 1.01391869e+00) ==> Suspected discontinuity encountered at r=1.13350017e+01 (|T^5| = 2.60010692e+00) ----------------------------------------------------------------------------------------------------- DIMER Cd--Hg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.75999948e+00 -4.13617261e-02 32 64 none Cutoff separation: 9.83554500e+00 -9.03222606e-14 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -9.03222606e-14 yes 1st-Deriv 2.46522749e-05 ** NO ** 2nd-Deriv -1.75377843e-05 ** NO ** 3rd-Deriv 1.42551093e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.38000,9.83554] at 846 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CdHg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CdHg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CdHg.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CdHg.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Cd--Ho ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.36000034e+00 -1.61229916e-01 33 66 none Cutoff separation: 1.19737000e+01 -2.19717555e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.19717555e-13 yes 1st-Deriv 7.89362161e-05 ** NO ** 2nd-Deriv -4.61279423e-05 ** NO ** 3rd-Deriv 3.07985272e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.68000,11.97370] at 1030 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CdHo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CdHo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CdHo.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CdHo.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Cd--Hs ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.78000175e+00 -3.80153289e-01 34 68 none Cutoff separation: 9.90681500e+00 -7.31263303e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -7.31263303e-13 yes 1st-Deriv 2.24949046e-04 ** NO ** 2nd-Deriv -1.58878911e-04 ** NO ** 3rd-Deriv 1.28211342e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.39000,9.90681] at 852 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CdHs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CdHs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CdHs.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CdHs.dat") ==> Suspected discontinuity encountered at r=1.41000088e+00 (|T^5| = 3.99222553e+00) ==> Suspected discontinuity encountered at r=1.42000088e+00 (|T^5| = 3.46401033e+00) ==> Suspected discontinuity encountered at r=1.43000088e+00 (|T^5| = 3.02011830e+00) ==> Suspected discontinuity encountered at r=1.44000088e+00 (|T^5| = 2.62085666e+00) ==> Suspected discontinuity encountered at r=1.45000088e+00 (|T^5| = 2.28522525e+00) ==> Suspected discontinuity encountered at r=1.46000088e+00 (|T^5| = 1.99184882e+00) ==> Suspected discontinuity encountered at r=1.47000088e+00 (|T^5| = 1.74239674e+00) ==> Suspected discontinuity encountered at r=1.48000088e+00 (|T^5| = 1.51548161e+00) ==> Suspected discontinuity encountered at r=1.49000088e+00 (|T^5| = 1.33012640e+00) ==> Suspected discontinuity encountered at r=1.50000088e+00 (|T^5| = 1.16031316e+00) ==> Suspected discontinuity encountered at r=1.51000088e+00 (|T^5| = 1.02066879e+00) ----------------------------------------------------------------------------------------------------- DIMER Cd--I ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.83000183e+00 -2.40811206e-01 34 68 none Cutoff separation: 1.00849950e+01 -5.64588334e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -5.64588334e-13 yes 1st-Deriv 1.39978241e-04 ** NO ** 2nd-Deriv -9.71182831e-05 ** NO ** 3rd-Deriv 7.69873827e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.41500,10.08499] at 867 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CdI.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CdI.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CdI.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CdI.dat") ==> Suspected discontinuity encountered at r=1.43500092e+00 (|T^5| = 2.20937504e+00) ==> Suspected discontinuity encountered at r=1.44500092e+00 (|T^5| = 1.91849950e+00) ==> Suspected discontinuity encountered at r=1.45500092e+00 (|T^5| = 1.67494086e+00) ==> Suspected discontinuity encountered at r=1.46500092e+00 (|T^5| = 1.46156900e+00) ==> Suspected discontinuity encountered at r=1.47500092e+00 (|T^5| = 1.27277789e+00) ==> Suspected discontinuity encountered at r=1.48500092e+00 (|T^5| = 1.11651198e+00) ----------------------------------------------------------------------------------------------------- DIMER Cd--In ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.85999962e+00 -1.74822876e-01 34 68 none Cutoff separation: 1.01919000e+01 -3.76987585e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -3.76987585e-13 yes 1st-Deriv 1.00554473e-04 ** NO ** 2nd-Deriv -6.90338972e-05 ** NO ** 3rd-Deriv 5.41503780e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.43000,10.19190] at 877 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CdIn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CdIn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CdIn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CdIn.dat") ==> Suspected discontinuity encountered at r=1.44999981e+00 (|T^5| = 1.47977782e+00) ==> Suspected discontinuity encountered at r=1.45999981e+00 (|T^5| = 1.28796424e+00) ==> Suspected discontinuity encountered at r=1.46999981e+00 (|T^5| = 1.12384089e+00) ==> Suspected discontinuity encountered at r=1.01599998e+01 (|T^5| = 1.62878479e+00) ----------------------------------------------------------------------------------------------------- DIMER Cd--Ir ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.84999849e+00 -3.73484863e-01 34 68 none Cutoff separation: 1.01562500e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.15575994e-04 ** NO ** 2nd-Deriv -1.48520834e-04 ** NO ** 3rd-Deriv 1.16884336e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.42500,10.15625] at 874 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CdIr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CdIr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CdIr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CdIr.dat") ==> Suspected discontinuity encountered at r=1.44499924e+00 (|T^5| = 3.24079536e+00) ==> Suspected discontinuity encountered at r=1.45499924e+00 (|T^5| = 2.82827986e+00) ==> Suspected discontinuity encountered at r=1.46499924e+00 (|T^5| = 2.46074746e+00) ==> Suspected discontinuity encountered at r=1.47499924e+00 (|T^5| = 2.15595134e+00) ==> Suspected discontinuity encountered at r=1.48499924e+00 (|T^5| = 1.87994354e+00) ==> Suspected discontinuity encountered at r=1.49499924e+00 (|T^5| = 1.64214128e+00) ==> Suspected discontinuity encountered at r=1.50499924e+00 (|T^5| = 1.44464128e+00) ==> Suspected discontinuity encountered at r=1.51499924e+00 (|T^5| = 1.25813075e+00) ==> Suspected discontinuity encountered at r=1.52499924e+00 (|T^5| = 1.10957164e+00) ==> Suspected discontinuity encountered at r=1.01249992e+01 (|T^5| = 2.30490191e+00) ----------------------------------------------------------------------------------------------------- DIMER Cd--K ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.47000163e+00 -1.44176417e-01 33 66 none Cutoff separation: 1.23657000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 6.83493871e-05 ** NO ** 2nd-Deriv -3.86756423e-05 ** NO ** 3rd-Deriv 2.49973104e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.73500,12.36570] at 1064 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CdK.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CdK.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CdK.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CdK.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Cd--Kr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.60000374e+00 -2.55489455e-02 32 64 none Cutoff separation: 9.26537001e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.61648042e-05 ** NO ** 2nd-Deriv -1.22077980e-05 ** NO ** 3rd-Deriv 1.05251323e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.30000,9.26537] at 797 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CdKr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CdKr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CdKr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CdKr.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Cd--La ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.51000056e+00 -3.06859733e-01 33 67 none Cutoff separation: 1.25082500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.43813762e-04 ** NO ** 2nd-Deriv -8.04494829e-05 ** NO ** 3rd-Deriv 5.14075001e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.75500,12.50825] at 1076 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CdLa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CdLa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CdLa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CdLa.dat") ==> Suspected discontinuity encountered at r=1.24750003e+01 (|T^5| = 1.49440215e+00) ----------------------------------------------------------------------------------------------------- DIMER Cd--Li ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.72000054e+00 -1.98853988e-01 32 64 none Cutoff separation: 9.69300000e+00 -2.72389289e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -2.72389289e-13 yes 1st-Deriv 1.20263577e-04 ** NO ** 2nd-Deriv -8.68144574e-05 ** NO ** 3rd-Deriv 7.16024817e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.36000,9.69300] at 834 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CdLi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CdLi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CdLi.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CdLi.dat") ==> Suspected discontinuity encountered at r=1.38000027e+00 (|T^5| = 2.46875784e+00) ==> Suspected discontinuity encountered at r=1.39000027e+00 (|T^5| = 2.13692779e+00) ==> Suspected discontinuity encountered at r=1.40000027e+00 (|T^5| = 1.85341123e+00) ==> Suspected discontinuity encountered at r=1.41000027e+00 (|T^5| = 1.60562362e+00) ==> Suspected discontinuity encountered at r=1.42000027e+00 (|T^5| = 1.39646020e+00) ==> Suspected discontinuity encountered at r=1.43000027e+00 (|T^5| = 1.21370159e+00) ==> Suspected discontinuity encountered at r=1.44000027e+00 (|T^5| = 1.05652755e+00) ==> Suspected discontinuity encountered at r=9.66000027e+00 (|T^5| = 1.43264110e+00) ----------------------------------------------------------------------------------------------------- DIMER Cd--Lr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.04999877e+00 -2.20430080e-01 34 68 none Cutoff separation: 1.08690000e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.18887116e-04 ** NO ** 2nd-Deriv -7.65450577e-05 ** NO ** 3rd-Deriv 5.62634656e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.52500,10.86900] at 935 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CdLr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CdLr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CdLr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CdLr.dat") ==> Suspected discontinuity encountered at r=1.54499939e+00 (|T^5| = 1.13818272e+00) ----------------------------------------------------------------------------------------------------- DIMER Cd--Lu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.31000027e+00 -2.32353701e-01 33 66 none Cutoff separation: 1.17955000e+01 -2.87357920e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.87357920e-13 yes 1st-Deriv 1.15477306e-04 ** NO ** 2nd-Deriv -6.85009250e-05 ** NO ** 3rd-Deriv 4.64273962e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.65500,11.79550] at 1015 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CdLu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CdLu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CdLu.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CdLu.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Cd--Lv ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.19000347e+00 -2.53774574e-01 33 66 none Cutoff separation: 1.13679000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.30865901e-04 ** NO ** 2nd-Deriv -8.05525737e-05 ** NO ** 3rd-Deriv 5.66281448e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.59500,11.36790] at 978 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CdLv.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CdLv.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CdLv.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CdLv.dat") ==> Suspected discontinuity encountered at r=1.13350017e+01 (|T^5| = 1.85442951e+00) ----------------------------------------------------------------------------------------------------- DIMER Cd--Mc ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.05999991e+00 -2.65548052e-01 34 68 none Cutoff separation: 1.09046000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.42756790e-04 ** NO ** 2nd-Deriv -9.16020764e-05 ** NO ** 3rd-Deriv 6.71521471e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.53000,10.90460] at 938 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CdMc.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CdMc.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CdMc.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CdMc.dat") ==> Suspected discontinuity encountered at r=1.54999996e+00 (|T^5| = 1.33173623e+00) ==> Suspected discontinuity encountered at r=1.55999996e+00 (|T^5| = 1.17562036e+00) ==> Suspected discontinuity encountered at r=1.56999996e+00 (|T^5| = 1.03522688e+00) ----------------------------------------------------------------------------------------------------- DIMER Cd--Md ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.17000119e+00 -1.32921345e-01 33 66 none Cutoff separation: 1.12966000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 6.89779363e-05 ** NO ** 2nd-Deriv -4.27263965e-05 ** NO ** 3rd-Deriv 3.02258146e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.58500,11.29660] at 972 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CdMd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CdMd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CdMd.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CdMd.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Cd--Mg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.84999849e+00 -5.44072116e-02 34 68 none Cutoff separation: 1.01562500e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.14039243e-05 ** NO ** 2nd-Deriv -2.16354877e-05 ** NO ** 3rd-Deriv 1.70305046e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.42500,10.15625] at 874 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CdMg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CdMg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CdMg.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CdMg.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Cd--Mn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.83000183e+00 -1.50327647e-01 34 68 none Cutoff separation: 1.00849950e+01 -3.52447184e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -3.52447184e-13 yes 1st-Deriv 8.73821448e-05 ** NO ** 2nd-Deriv -6.06265930e-05 ** NO ** 3rd-Deriv 4.80597735e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.41500,10.08499] at 867 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CdMn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CdMn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CdMn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CdMn.dat") ==> Suspected discontinuity encountered at r=1.43500092e+00 (|T^5| = 1.37910459e+00) ==> Suspected discontinuity encountered at r=1.44500092e+00 (|T^5| = 1.19774850e+00) ==> Suspected discontinuity encountered at r=1.45500092e+00 (|T^5| = 1.04577602e+00) ----------------------------------------------------------------------------------------------------- DIMER Cd--Mo ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.98000204e+00 -4.10581911e-01 34 68 none Cutoff separation: 1.06195500e+01 -1.27053034e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.27053034e-12 yes 1st-Deriv 2.26646876e-04 ** NO ** 2nd-Deriv -1.49334370e-04 ** NO ** 3rd-Deriv 1.12421120e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.49000,10.61955] at 913 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CdMo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CdMo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CdMo.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CdMo.dat") ==> Suspected discontinuity encountered at r=1.51000102e+00 (|T^5| = 2.52699135e+00) ==> Suspected discontinuity encountered at r=1.52000102e+00 (|T^5| = 2.21699279e+00) ==> Suspected discontinuity encountered at r=1.53000102e+00 (|T^5| = 1.95118921e+00) ==> Suspected discontinuity encountered at r=1.54000102e+00 (|T^5| = 1.70669555e+00) ==> Suspected discontinuity encountered at r=1.55000102e+00 (|T^5| = 1.50346344e+00) ==> Suspected discontinuity encountered at r=1.56000102e+00 (|T^5| = 1.32323030e+00) ==> Suspected discontinuity encountered at r=1.57000102e+00 (|T^5| = 1.16234048e+00) ==> Suspected discontinuity encountered at r=1.58000102e+00 (|T^5| = 1.02490123e+00) ----------------------------------------------------------------------------------------------------- DIMER Cd--Mt ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.73000168e+00 -3.54318853e-01 32 64 none Cutoff separation: 9.72863499e+00 -1.65636921e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.65636921e-12 yes 1st-Deriv 2.13501897e-04 ** NO ** 2nd-Deriv -1.53555713e-04 ** NO ** 3rd-Deriv 1.26185170e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.36500,9.72863] at 837 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CdMt.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CdMt.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CdMt.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CdMt.dat") ==> Suspected discontinuity encountered at r=1.38500084e+00 (|T^5| = 4.27788881e+00) ==> Suspected discontinuity encountered at r=1.39500084e+00 (|T^5| = 3.70389310e+00) ==> Suspected discontinuity encountered at r=1.40500084e+00 (|T^5| = 3.21192956e+00) ==> Suspected discontinuity encountered at r=1.41500084e+00 (|T^5| = 2.78756127e+00) ==> Suspected discontinuity encountered at r=1.42500084e+00 (|T^5| = 2.42689376e+00) ==> Suspected discontinuity encountered at r=1.43500084e+00 (|T^5| = 2.10354824e+00) ==> Suspected discontinuity encountered at r=1.44500084e+00 (|T^5| = 1.83916366e+00) ==> Suspected discontinuity encountered at r=1.45500084e+00 (|T^5| = 1.59506956e+00) ==> Suspected discontinuity encountered at r=1.46500084e+00 (|T^5| = 1.39872546e+00) ==> Suspected discontinuity encountered at r=1.47500084e+00 (|T^5| = 1.21650201e+00) ==> Suspected discontinuity encountered at r=1.48500084e+00 (|T^5| = 1.06544258e+00) ----------------------------------------------------------------------------------------------------- DIMER Cd--N ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.15000309e+00 -6.06164465e-01 31 62 none Cutoff separation: 7.66175000e+00 -5.32135750e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -5.32135750e-13 yes 1st-Deriv 4.63791193e-04 ** NO ** 2nd-Deriv -4.23555837e-04 ** NO ** 3rd-Deriv 4.41953871e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.07500,7.66175] at 659 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CdN.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CdN.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CdN.dat") ==> Suspected discontinuity encountered at r=1.09500155e+00 (|T^5| = 2.60202425e+00) ==> Suspected discontinuity encountered at r=1.10500155e+00 (|T^5| = 2.19061743e+00) ==> Suspected discontinuity encountered at r=1.11500155e+00 (|T^5| = 1.84707149e+00) ==> Suspected discontinuity encountered at r=1.12500155e+00 (|T^5| = 1.55979474e+00) ==> Suspected discontinuity encountered at r=1.13500155e+00 (|T^5| = 1.31914252e+00) ==> Suspected discontinuity encountered at r=1.14500155e+00 (|T^5| = 1.11725963e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CdN.dat") ==> Suspected discontinuity encountered at r=1.09500155e+00 (|T^5| = 4.49910260e+01) ==> Suspected discontinuity encountered at r=1.10500155e+00 (|T^5| = 3.75340893e+01) ==> Suspected discontinuity encountered at r=1.11500155e+00 (|T^5| = 3.13627712e+01) ==> Suspected discontinuity encountered at r=1.12500155e+00 (|T^5| = 2.62569422e+01) ==> Suspected discontinuity encountered at r=1.13500155e+00 (|T^5| = 2.20079927e+01) ==> Suspected discontinuity encountered at r=1.14500155e+00 (|T^5| = 1.84759499e+01) ==> Suspected discontinuity encountered at r=1.15500155e+00 (|T^5| = 1.55384600e+01) ==> Suspected discontinuity encountered at r=1.16500155e+00 (|T^5| = 1.30864717e+01) ==> Suspected discontinuity encountered at r=1.17500155e+00 (|T^5| = 1.10318086e+01) ==> Suspected discontinuity encountered at r=1.18500155e+00 (|T^5| = 9.32242420e+00) ==> Suspected discontinuity encountered at r=1.19500155e+00 (|T^5| = 7.88036072e+00) ==> Suspected discontinuity encountered at r=1.20500155e+00 (|T^5| = 6.67732247e+00) ==> Suspected discontinuity encountered at r=1.21500155e+00 (|T^5| = 5.66050968e+00) ==> Suspected discontinuity encountered at r=1.22500155e+00 (|T^5| = 4.80911896e+00) ==> Suspected discontinuity encountered at r=1.23500155e+00 (|T^5| = 4.08752228e+00) ==> Suspected discontinuity encountered at r=1.24500155e+00 (|T^5| = 3.48216566e+00) ==> Suspected discontinuity encountered at r=1.25500155e+00 (|T^5| = 2.96792047e+00) ==> Suspected discontinuity encountered at r=1.26500155e+00 (|T^5| = 2.53338872e+00) ==> Suspected discontinuity encountered at r=1.27500155e+00 (|T^5| = 2.16486811e+00) ==> Suspected discontinuity encountered at r=1.28500155e+00 (|T^5| = 1.85463233e+00) ==> Suspected discontinuity encountered at r=1.29500155e+00 (|T^5| = 1.58579298e+00) ==> Suspected discontinuity encountered at r=1.30500155e+00 (|T^5| = 1.36306663e+00) ==> Suspected discontinuity encountered at r=1.31500155e+00 (|T^5| = 1.16870388e+00) ==> Suspected discontinuity encountered at r=1.32500155e+00 (|T^5| = 1.00599289e+00) ----------------------------------------------------------------------------------------------------- DIMER Cd--Na ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.09999884e+00 -1.66595156e-01 34 68 none Cutoff separation: 1.10471500e+01 -4.21671893e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -4.21671893e-13 yes 1st-Deriv 8.84042541e-05 ** NO ** 2nd-Deriv -5.59936867e-05 ** NO ** 3rd-Deriv 4.05212714e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.55000,11.04715] at 950 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CdNa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CdNa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CdNa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CdNa.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Cd--Nb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.08000219e+00 -4.45909470e-01 34 68 none Cutoff separation: 1.09759000e+01 -6.74620353e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -6.74620353e-13 yes 1st-Deriv 2.38158018e-04 ** NO ** 2nd-Deriv -1.51824275e-04 ** NO ** 3rd-Deriv 1.10584770e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.54000,10.97590] at 944 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CdNb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CdNb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CdNb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CdNb.dat") ==> Suspected discontinuity encountered at r=1.56000109e+00 (|T^5| = 2.11873574e+00) ==> Suspected discontinuity encountered at r=1.57000109e+00 (|T^5| = 1.89082893e+00) ==> Suspected discontinuity encountered at r=1.58000109e+00 (|T^5| = 1.64756634e+00) ==> Suspected discontinuity encountered at r=1.59000109e+00 (|T^5| = 1.46130157e+00) ==> Suspected discontinuity encountered at r=1.60000109e+00 (|T^5| = 1.28861216e+00) ==> Suspected discontinuity encountered at r=1.61000109e+00 (|T^5| = 1.13408704e+00) ==> Suspected discontinuity encountered at r=1.62000109e+00 (|T^5| = 1.00734120e+00) ----------------------------------------------------------------------------------------------------- DIMER Cd--Nd ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.44999936e+00 -1.75713884e-01 33 66 none Cutoff separation: 1.22944500e+01 -2.80646491e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.80646491e-13 yes 1st-Deriv 8.37818173e-05 ** NO ** 2nd-Deriv -4.76822591e-05 ** NO ** 3rd-Deriv 3.10057299e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.72500,12.29445] at 1057 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CdNd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CdNd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CdNd.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CdNd.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Cd--Ne ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.01999954e+00 -1.17213495e-02 32 64 none Cutoff separation: 7.19848500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 9.54532403e-06 ** NO ** 2nd-Deriv -9.27839026e-06 ** NO ** 3rd-Deriv 1.02997019e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.01000,7.19849] at 619 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CdNe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CdNe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CdNe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CdNe.dat") ==> Suspected discontinuity encountered at r=1.02999977e+00 (|T^5| = 1.39279148e+00) ==> Suspected discontinuity encountered at r=1.03999977e+00 (|T^5| = 1.14912864e+00) ----------------------------------------------------------------------------------------------------- DIMER Cd--Nh ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.79999842e+00 -1.39876797e-01 34 68 none Cutoff separation: 9.97809000e+00 -2.56856575e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -2.56856575e-13 yes 1st-Deriv 8.21776706e-05 ** NO ** 2nd-Deriv -5.76265423e-05 ** NO ** 3rd-Deriv 4.61710125e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.40000,9.97809] at 858 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CdNh.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CdNh.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CdNh.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CdNh.dat") ==> Suspected discontinuity encountered at r=1.41999921e+00 (|T^5| = 1.38933772e+00) ==> Suspected discontinuity encountered at r=1.42999921e+00 (|T^5| = 1.20981523e+00) ==> Suspected discontinuity encountered at r=1.43999921e+00 (|T^5| = 1.05124416e+00) ----------------------------------------------------------------------------------------------------- DIMER Cd--Ni ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.68000161e+00 -2.79632831e-01 32 64 none Cutoff separation: 9.55045999e+00 -1.19554312e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.19554312e-12 yes 1st-Deriv 1.71641308e-04 ** NO ** 2nd-Deriv -1.25751646e-04 ** NO ** 3rd-Deriv 1.05264910e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.34000,9.55046] at 822 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CdNi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CdNi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CdNi.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CdNi.dat") ==> Suspected discontinuity encountered at r=1.36000081e+00 (|T^5| = 3.89093965e+00) ==> Suspected discontinuity encountered at r=1.37000081e+00 (|T^5| = 3.35481932e+00) ==> Suspected discontinuity encountered at r=1.38000081e+00 (|T^5| = 2.90655578e+00) ==> Suspected discontinuity encountered at r=1.39000081e+00 (|T^5| = 2.51530741e+00) ==> Suspected discontinuity encountered at r=1.40000081e+00 (|T^5| = 2.18030917e+00) ==> Suspected discontinuity encountered at r=1.41000081e+00 (|T^5| = 1.89159192e+00) ==> Suspected discontinuity encountered at r=1.42000081e+00 (|T^5| = 1.64329806e+00) ==> Suspected discontinuity encountered at r=1.43000081e+00 (|T^5| = 1.42823831e+00) ==> Suspected discontinuity encountered at r=1.44000081e+00 (|T^5| = 1.24351889e+00) ==> Suspected discontinuity encountered at r=1.45000081e+00 (|T^5| = 1.08299683e+00) ----------------------------------------------------------------------------------------------------- DIMER Cd--No ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.19999899e+00 -6.64908930e-02 34 68 none Cutoff separation: 1.14035500e+01 -2.53116619e-14 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.53116619e-14 yes 1st-Deriv 3.41801581e-05 ** NO ** 2nd-Deriv -2.09724974e-05 ** NO ** 3rd-Deriv 1.47029445e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.60000,11.40355] at 981 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CdNo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CdNo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CdNo.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CdNo.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Cd--Np ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.34000368e+00 -3.31502895e-01 33 66 none Cutoff separation: 1.19024500e+01 -8.34412292e-14 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -8.34412292e-14 yes 1st-Deriv 1.63270526e-04 ** NO ** 2nd-Deriv -9.59815097e-05 ** NO ** 3rd-Deriv 6.44681865e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.67000,11.90245] at 1024 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CdNp.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CdNp.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CdNp.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CdNp.dat") ==> Suspected discontinuity encountered at r=1.18700018e+01 (|T^5| = 2.87132962e+00) ----------------------------------------------------------------------------------------------------- DIMER Cd--O ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.10000302e+00 -4.39453558e-01 31 62 none Cutoff separation: 7.48357500e+00 -2.50314038e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -2.50314038e-13 yes 1st-Deriv 3.44240566e-04 ** NO ** 2nd-Deriv -3.21861539e-04 ** NO ** 3rd-Deriv 3.43838271e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.05000,7.48357] at 644 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CdO.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CdO.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CdO.dat") ==> Suspected discontinuity encountered at r=1.07000151e+00 (|T^5| = 2.20210821e+00) ==> Suspected discontinuity encountered at r=1.08000151e+00 (|T^5| = 1.84653292e+00) ==> Suspected discontinuity encountered at r=1.09000151e+00 (|T^5| = 1.55087772e+00) ==> Suspected discontinuity encountered at r=1.10000151e+00 (|T^5| = 1.30462771e+00) ==> Suspected discontinuity encountered at r=1.11000151e+00 (|T^5| = 1.09918471e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CdO.dat") ==> Suspected discontinuity encountered at r=1.07000151e+00 (|T^5| = 3.89642057e+01) ==> Suspected discontinuity encountered at r=1.08000151e+00 (|T^5| = 3.23659329e+01) ==> Suspected discontinuity encountered at r=1.09000151e+00 (|T^5| = 2.69392437e+01) ==> Suspected discontinuity encountered at r=1.10000151e+00 (|T^5| = 2.24569796e+01) ==> Suspected discontinuity encountered at r=1.11000151e+00 (|T^5| = 1.87504497e+01) ==> Suspected discontinuity encountered at r=1.12000151e+00 (|T^5| = 1.56792166e+01) ==> Suspected discontinuity encountered at r=1.13000151e+00 (|T^5| = 1.31385429e+01) ==> Suspected discontinuity encountered at r=1.14000151e+00 (|T^5| = 1.10164829e+01) ==> Suspected discontinuity encountered at r=1.15000151e+00 (|T^5| = 9.26278267e+00) ==> Suspected discontinuity encountered at r=1.16000151e+00 (|T^5| = 7.78871903e+00) ==> Suspected discontinuity encountered at r=1.17000151e+00 (|T^5| = 6.56822079e+00) ==> Suspected discontinuity encountered at r=1.18000151e+00 (|T^5| = 5.54016555e+00) ==> Suspected discontinuity encountered at r=1.19000151e+00 (|T^5| = 4.68530307e+00) ==> Suspected discontinuity encountered at r=1.20000151e+00 (|T^5| = 3.96217289e+00) ==> Suspected discontinuity encountered at r=1.21000151e+00 (|T^5| = 3.36113631e+00) ==> Suspected discontinuity encountered at r=1.22000151e+00 (|T^5| = 2.84949726e+00) ==> Suspected discontinuity encountered at r=1.23000151e+00 (|T^5| = 2.42381332e+00) ==> Suspected discontinuity encountered at r=1.24000151e+00 (|T^5| = 2.06118354e+00) ==> Suspected discontinuity encountered at r=1.25000151e+00 (|T^5| = 1.75665645e+00) ==> Suspected discontinuity encountered at r=1.26000151e+00 (|T^5| = 1.49804966e+00) ==> Suspected discontinuity encountered at r=1.27000151e+00 (|T^5| = 1.28061190e+00) ==> Suspected discontinuity encountered at r=1.28000151e+00 (|T^5| = 1.09362938e+00) ----------------------------------------------------------------------------------------------------- DIMER Cd--Og ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.00999984e+00 -2.69982992e-02 34 68 none Cutoff separation: 1.07264500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.47549011e-05 ** NO ** 2nd-Deriv -9.62541935e-06 ** NO ** 3rd-Deriv 7.17079566e-06 ** NO ** C o n t i n u i t y Checking continuity for r = [1.50500,10.72645] at 923 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CdOg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CdOg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CdOg.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CdOg.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Cd--Os ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.88000190e+00 -4.00716757e-01 34 68 none Cutoff separation: 1.02632000e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.28879967e-04 ** NO ** 2nd-Deriv -1.56048647e-04 ** NO ** 3rd-Deriv 1.21508113e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.44000,10.26320] at 883 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CdOs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CdOs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CdOs.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CdOs.dat") ==> Suspected discontinuity encountered at r=1.46000095e+00 (|T^5| = 3.21418355e+00) ==> Suspected discontinuity encountered at r=1.47000095e+00 (|T^5| = 2.79623142e+00) ==> Suspected discontinuity encountered at r=1.48000095e+00 (|T^5| = 2.45341421e+00) ==> Suspected discontinuity encountered at r=1.49000095e+00 (|T^5| = 2.13305878e+00) ==> Suspected discontinuity encountered at r=1.50000095e+00 (|T^5| = 1.87785667e+00) ==> Suspected discontinuity encountered at r=1.51000095e+00 (|T^5| = 1.63825319e+00) ==> Suspected discontinuity encountered at r=1.52000095e+00 (|T^5| = 1.43773246e+00) ==> Suspected discontinuity encountered at r=1.53000095e+00 (|T^5| = 1.26032460e+00) ==> Suspected discontinuity encountered at r=1.54000095e+00 (|T^5| = 1.10912263e+00) ==> Suspected discontinuity encountered at r=1.02300010e+01 (|T^5| = 2.17966769e+00) ----------------------------------------------------------------------------------------------------- DIMER Cd--P ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.50999912e+00 -4.35320735e-01 32 64 none Cutoff separation: 8.94464501e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.85300195e-04 ** NO ** 2nd-Deriv -2.23185354e-04 ** NO ** 3rd-Deriv 1.99347082e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.25500,8.94465] at 769 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CdP.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CdP.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CdP.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CdP.dat") ==> Suspected discontinuity encountered at r=1.27499956e+00 (|T^5| = 9.97769344e+00) ==> Suspected discontinuity encountered at r=1.28499956e+00 (|T^5| = 8.54242603e+00) ==> Suspected discontinuity encountered at r=1.29499956e+00 (|T^5| = 7.30730291e+00) ==> Suspected discontinuity encountered at r=1.30499956e+00 (|T^5| = 6.28303717e+00) ==> Suspected discontinuity encountered at r=1.31499956e+00 (|T^5| = 5.38327427e+00) ==> Suspected discontinuity encountered at r=1.32499956e+00 (|T^5| = 4.63629655e+00) ==> Suspected discontinuity encountered at r=1.33499956e+00 (|T^5| = 3.98814026e+00) ==> Suspected discontinuity encountered at r=1.34499956e+00 (|T^5| = 3.43566899e+00) ==> Suspected discontinuity encountered at r=1.35499956e+00 (|T^5| = 2.96720576e+00) ==> Suspected discontinuity encountered at r=1.36499956e+00 (|T^5| = 2.55923870e+00) ==> Suspected discontinuity encountered at r=1.37499956e+00 (|T^5| = 2.21328338e+00) ==> Suspected discontinuity encountered at r=1.38499956e+00 (|T^5| = 1.91724819e+00) ==> Suspected discontinuity encountered at r=1.39499956e+00 (|T^5| = 1.65911353e+00) ==> Suspected discontinuity encountered at r=1.40499956e+00 (|T^5| = 1.43850296e+00) ==> Suspected discontinuity encountered at r=1.41499956e+00 (|T^5| = 1.25196526e+00) ==> Suspected discontinuity encountered at r=1.42499956e+00 (|T^5| = 1.08357912e+00) ----------------------------------------------------------------------------------------------------- DIMER Cd--Pa ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.43999822e+00 -2.09897125e-01 33 67 none Cutoff separation: 1.22588000e+01 -9.45207725e-14 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -9.45207725e-14 yes 1st-Deriv 1.00372196e-04 ** NO ** 2nd-Deriv -5.72903690e-05 ** NO ** 3rd-Deriv 3.73618103e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.72000,12.25880] at 1054 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CdPa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CdPa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CdPa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CdPa.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Cd--Pb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.89999856e+00 -1.79885984e-01 34 68 none Cutoff separation: 1.03344500e+01 -3.11393923e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -3.11393923e-13 yes 1st-Deriv 1.02038906e-04 ** NO ** 2nd-Deriv -6.90867204e-05 ** NO ** 3rd-Deriv 5.34443068e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.45000,10.33445] at 889 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CdPb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CdPb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CdPb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CdPb.dat") ==> Suspected discontinuity encountered at r=1.46999928e+00 (|T^5| = 1.36622513e+00) ==> Suspected discontinuity encountered at r=1.47999928e+00 (|T^5| = 1.19452741e+00) ==> Suspected discontinuity encountered at r=1.48999928e+00 (|T^5| = 1.04353910e+00) ----------------------------------------------------------------------------------------------------- DIMER Cd--Pd ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.83000183e+00 -2.27257251e-01 34 68 none Cutoff separation: 1.00849950e+01 -5.32810748e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -5.32810748e-13 yes 1st-Deriv 1.32099626e-04 ** NO ** 2nd-Deriv -9.16520223e-05 ** NO ** 3rd-Deriv 7.26541805e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.41500,10.08499] at 867 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CdPd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CdPd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CdPd.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CdPd.dat") ==> Suspected discontinuity encountered at r=1.43500092e+00 (|T^5| = 2.08485948e+00) ==> Suspected discontinuity encountered at r=1.44500092e+00 (|T^5| = 1.81077028e+00) ==> Suspected discontinuity encountered at r=1.45500092e+00 (|T^5| = 1.58031516e+00) ==> Suspected discontinuity encountered at r=1.46500092e+00 (|T^5| = 1.37962905e+00) ==> Suspected discontinuity encountered at r=1.47500092e+00 (|T^5| = 1.20093779e+00) ==> Suspected discontinuity encountered at r=1.48500092e+00 (|T^5| = 1.05372973e+00) ----------------------------------------------------------------------------------------------------- DIMER Cd--Pm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.43000269e+00 -3.49434729e-01 33 66 none Cutoff separation: 1.22231500e+01 -1.22606515e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.22606515e-13 yes 1st-Deriv 1.67588493e-04 ** NO ** 2nd-Deriv -9.59350272e-05 ** NO ** 3rd-Deriv 6.27463263e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.71500,12.22315] at 1051 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CdPm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CdPm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CdPm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CdPm.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Cd--Po ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.84000297e+00 -2.67501888e-01 34 68 none Cutoff separation: 1.01206350e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.54945311e-04 ** NO ** 2nd-Deriv -1.07129899e-04 ** NO ** 3rd-Deriv 8.45879610e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.42000,10.12064] at 871 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CdPo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CdPo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CdPo.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CdPo.dat") ==> Suspected discontinuity encountered at r=1.44000148e+00 (|T^5| = 2.38890562e+00) ==> Suspected discontinuity encountered at r=1.45000148e+00 (|T^5| = 2.07609335e+00) ==> Suspected discontinuity encountered at r=1.46000148e+00 (|T^5| = 1.81405527e+00) ==> Suspected discontinuity encountered at r=1.47000148e+00 (|T^5| = 1.57896092e+00) ==> Suspected discontinuity encountered at r=1.48000148e+00 (|T^5| = 1.38239709e+00) ==> Suspected discontinuity encountered at r=1.49000148e+00 (|T^5| = 1.20714954e+00) ==> Suspected discontinuity encountered at r=1.50000148e+00 (|T^5| = 1.05770745e+00) ----------------------------------------------------------------------------------------------------- DIMER Cd--Pr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.47000163e+00 -2.21250995e-01 33 66 none Cutoff separation: 1.23657000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.04887957e-04 ** NO ** 2nd-Deriv -5.93510680e-05 ** NO ** 3rd-Deriv 3.83605024e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.73500,12.36570] at 1064 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CdPr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CdPr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CdPr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CdPr.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Cd--Pt ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.79999841e+00 -3.43934322e-01 34 68 none Cutoff separation: 9.97808999e+00 -1.24881382e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.24881382e-12 yes 1st-Deriv 2.02061544e-04 ** NO ** 2nd-Deriv -1.41694307e-04 ** NO ** 3rd-Deriv 1.13527018e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.40000,9.97809] at 858 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CdPt.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CdPt.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CdPt.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CdPt.dat") ==> Suspected discontinuity encountered at r=1.41999921e+00 (|T^5| = 3.42489405e+00) ==> Suspected discontinuity encountered at r=1.42999921e+00 (|T^5| = 2.96393234e+00) ==> Suspected discontinuity encountered at r=1.43999921e+00 (|T^5| = 2.59507173e+00) ==> Suspected discontinuity encountered at r=1.44999921e+00 (|T^5| = 2.24644204e+00) ==> Suspected discontinuity encountered at r=1.45999921e+00 (|T^5| = 1.97048223e+00) ==> Suspected discontinuity encountered at r=1.46999921e+00 (|T^5| = 1.71216108e+00) ==> Suspected discontinuity encountered at r=1.47999921e+00 (|T^5| = 1.49657948e+00) ==> Suspected discontinuity encountered at r=1.48999921e+00 (|T^5| = 1.31300902e+00) ==> Suspected discontinuity encountered at r=1.49999921e+00 (|T^5| = 1.14253890e+00) ==> Suspected discontinuity encountered at r=1.50999921e+00 (|T^5| = 1.00618992e+00) ----------------------------------------------------------------------------------------------------- DIMER Cd--Pu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.31000028e+00 -1.32921345e-01 33 66 none Cutoff separation: 1.17955000e+01 -2.65744187e-14 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.65744187e-14 yes 1st-Deriv 6.60604879e-05 ** NO ** 2nd-Deriv -3.91869597e-05 ** NO ** 3rd-Deriv 2.65594730e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.65500,11.79550] at 1015 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CdPu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CdPu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CdPu.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CdPu.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Cd--Ra ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.64999964e+00 -2.53805968e-01 34 68 none Cutoff separation: 1.30071500e+01 -4.60379239e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -4.60379239e-13 yes 1st-Deriv 1.14387106e-04 ** NO ** 2nd-Deriv -6.15334231e-05 ** NO ** 3rd-Deriv 3.78201431e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.82500,13.00715] at 1119 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CdRa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CdRa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CdRa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CdRa.dat") ==> Suspected discontinuity encountered at r=1.29749998e+01 (|T^5| = 1.60639083e+00) ----------------------------------------------------------------------------------------------------- DIMER Cd--Rb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.63999851e+00 -1.32815763e-01 35 70 none Cutoff separation: 1.29715000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 6.00231362e-05 ** NO ** 2nd-Deriv -3.23782183e-05 ** NO ** 3rd-Deriv 1.99485517e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.82000,12.97150] at 1116 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CdRb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CdRb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CdRb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CdRb.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Cd--Re ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.94999864e+00 -4.08914177e-01 34 68 none Cutoff separation: 1.05126500e+01 -9.50000170e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -9.50000170e-13 yes 1st-Deriv 2.28018963e-04 ** NO ** 2nd-Deriv -1.51766149e-04 ** NO ** 3rd-Deriv 1.15413593e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.47500,10.51265] at 904 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CdRe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CdRe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CdRe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CdRe.dat") ==> Suspected discontinuity encountered at r=1.49499932e+00 (|T^5| = 2.71785372e+00) ==> Suspected discontinuity encountered at r=1.50499932e+00 (|T^5| = 2.38772139e+00) ==> Suspected discontinuity encountered at r=1.51499932e+00 (|T^5| = 2.09327983e+00) ==> Suspected discontinuity encountered at r=1.52499932e+00 (|T^5| = 1.82924567e+00) ==> Suspected discontinuity encountered at r=1.53499932e+00 (|T^5| = 1.61023741e+00) ==> Suspected discontinuity encountered at r=1.54499932e+00 (|T^5| = 1.41652488e+00) ==> Suspected discontinuity encountered at r=1.55499932e+00 (|T^5| = 1.23908985e+00) ==> Suspected discontinuity encountered at r=1.56499932e+00 (|T^5| = 1.09529862e+00) ----------------------------------------------------------------------------------------------------- DIMER Cd--Rf ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.00999984e+00 -3.37559428e-01 34 68 none Cutoff separation: 1.07264500e+01 -2.00116291e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -2.00116291e-13 yes 1st-Deriv 1.84480447e-04 ** NO ** 2nd-Deriv -1.20340131e-04 ** NO ** 3rd-Deriv 8.96909693e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.50500,10.72645] at 923 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CdRf.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CdRf.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CdRf.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CdRf.dat") ==> Suspected discontinuity encountered at r=1.52499992e+00 (|T^5| = 1.93258835e+00) ==> Suspected discontinuity encountered at r=1.53499992e+00 (|T^5| = 1.68883194e+00) ==> Suspected discontinuity encountered at r=1.54499992e+00 (|T^5| = 1.48445492e+00) ==> Suspected discontinuity encountered at r=1.55499992e+00 (|T^5| = 1.31168803e+00) ==> Suspected discontinuity encountered at r=1.56499992e+00 (|T^5| = 1.14418197e+00) ==> Suspected discontinuity encountered at r=1.57499992e+00 (|T^5| = 1.01695099e+00) ==> Suspected discontinuity encountered at r=1.06949999e+01 (|T^5| = 2.15158852e+00) ----------------------------------------------------------------------------------------------------- DIMER Cd--Rg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.64999820e+00 -2.79599152e-01 32 64 none Cutoff separation: 9.44354999e+00 -1.32468667e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.32468667e-12 yes 1st-Deriv 1.73562417e-04 ** NO ** 2nd-Deriv -1.28598694e-04 ** NO ** 3rd-Deriv 1.08866817e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.32500,9.44355] at 812 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CdRg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CdRg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CdRg.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CdRg.dat") ==> Suspected discontinuity encountered at r=1.34499910e+00 (|T^5| = 4.23269117e+00) ==> Suspected discontinuity encountered at r=1.35499910e+00 (|T^5| = 3.65671093e+00) ==> Suspected discontinuity encountered at r=1.36499910e+00 (|T^5| = 3.15198157e+00) ==> Suspected discontinuity encountered at r=1.37499910e+00 (|T^5| = 2.72998059e+00) ==> Suspected discontinuity encountered at r=1.38499910e+00 (|T^5| = 2.36044286e+00) ==> Suspected discontinuity encountered at r=1.39499910e+00 (|T^5| = 2.04594935e+00) ==> Suspected discontinuity encountered at r=1.40499910e+00 (|T^5| = 1.77271132e+00) ==> Suspected discontinuity encountered at r=1.41499910e+00 (|T^5| = 1.53986314e+00) ==> Suspected discontinuity encountered at r=1.42499910e+00 (|T^5| = 1.33974255e+00) ==> Suspected discontinuity encountered at r=1.43499910e+00 (|T^5| = 1.16220980e+00) ==> Suspected discontinuity encountered at r=1.44499910e+00 (|T^5| = 1.01439603e+00) ----------------------------------------------------------------------------------------------------- DIMER Cd--Rh ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.85999963e+00 -3.01047718e-01 34 68 none Cutoff separation: 1.01919000e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.73156342e-04 ** NO ** 2nd-Deriv -1.18878812e-04 ** NO ** 3rd-Deriv 9.32277314e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.43000,10.19190] at 877 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CdRh.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CdRh.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CdRh.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CdRh.dat") ==> Suspected discontinuity encountered at r=1.44999981e+00 (|T^5| = 2.54106805e+00) ==> Suspected discontinuity encountered at r=1.45999981e+00 (|T^5| = 2.21824815e+00) ==> Suspected discontinuity encountered at r=1.46999981e+00 (|T^5| = 1.93797062e+00) ==> Suspected discontinuity encountered at r=1.47999981e+00 (|T^5| = 1.68872728e+00) ==> Suspected discontinuity encountered at r=1.48999981e+00 (|T^5| = 1.47936813e+00) ==> Suspected discontinuity encountered at r=1.49999981e+00 (|T^5| = 1.29448767e+00) ==> Suspected discontinuity encountered at r=1.50999981e+00 (|T^5| = 1.13264895e+00) ==> Suspected discontinuity encountered at r=1.01599998e+01 (|T^5| = 2.80478839e+00) ----------------------------------------------------------------------------------------------------- DIMER Cd--Rn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.94000311e+00 -2.84586913e-02 34 68 none Cutoff separation: 1.04770000e+01 -3.92687829e-14 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -3.92687829e-14 yes 1st-Deriv 1.59234221e-05 ** NO ** 2nd-Deriv -1.06344642e-05 ** NO ** 3rd-Deriv 8.11470850e-06 ** NO ** C o n t i n u i t y Checking continuity for r = [1.47000,10.47700] at 901 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CdRn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CdRn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CdRn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CdRn.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Cd--Ru ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.89999856e+00 -2.71845587e-01 34 68 none Cutoff separation: 1.03344500e+01 -4.70581744e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -4.70581744e-13 yes 1st-Deriv 1.54202266e-04 ** NO ** 2nd-Deriv -1.04404577e-04 ** NO ** 3rd-Deriv 8.07655970e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.45000,10.33445] at 889 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CdRu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CdRu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CdRu.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CdRu.dat") ==> Suspected discontinuity encountered at r=1.46999928e+00 (|T^5| = 2.06449614e+00) ==> Suspected discontinuity encountered at r=1.47999928e+00 (|T^5| = 1.80560601e+00) ==> Suspected discontinuity encountered at r=1.48999928e+00 (|T^5| = 1.57678905e+00) ==> Suspected discontinuity encountered at r=1.49999928e+00 (|T^5| = 1.38047849e+00) ==> Suspected discontinuity encountered at r=1.50999928e+00 (|T^5| = 1.20754332e+00) ==> Suspected discontinuity encountered at r=1.51999928e+00 (|T^5| = 1.06320161e+00) ----------------------------------------------------------------------------------------------------- DIMER Cd--S ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.49000246e+00 -4.05702997e-01 32 64 none Cutoff separation: 8.87337500e+00 -5.83102306e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -5.83102306e-13 yes 1st-Deriv 2.68026896e-04 ** NO ** 2nd-Deriv -2.11351674e-04 ** NO ** 3rd-Deriv 1.90419360e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.24500,8.87337] at 763 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CdS.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CdS.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CdS.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CdS.dat") ==> Suspected discontinuity encountered at r=1.26500123e+00 (|T^5| = 9.88633249e+00) ==> Suspected discontinuity encountered at r=1.27500123e+00 (|T^5| = 8.44298011e+00) ==> Suspected discontinuity encountered at r=1.28500123e+00 (|T^5| = 7.23010136e+00) ==> Suspected discontinuity encountered at r=1.29500123e+00 (|T^5| = 6.19134258e+00) ==> Suspected discontinuity encountered at r=1.30500123e+00 (|T^5| = 5.31495681e+00) ==> Suspected discontinuity encountered at r=1.31500123e+00 (|T^5| = 4.56110670e+00) ==> Suspected discontinuity encountered at r=1.32500123e+00 (|T^5| = 3.92257060e+00) ==> Suspected discontinuity encountered at r=1.33500123e+00 (|T^5| = 3.37677976e+00) ==> Suspected discontinuity encountered at r=1.34500123e+00 (|T^5| = 2.91124416e+00) ==> Suspected discontinuity encountered at r=1.35500123e+00 (|T^5| = 2.50827571e+00) ==> Suspected discontinuity encountered at r=1.36500123e+00 (|T^5| = 2.16896958e+00) ==> Suspected discontinuity encountered at r=1.37500123e+00 (|T^5| = 1.87406225e+00) ==> Suspected discontinuity encountered at r=1.38500123e+00 (|T^5| = 1.62182420e+00) ==> Suspected discontinuity encountered at r=1.39500123e+00 (|T^5| = 1.40514741e+00) ==> Suspected discontinuity encountered at r=1.40500123e+00 (|T^5| = 1.21839951e+00) ==> Suspected discontinuity encountered at r=1.41500123e+00 (|T^5| = 1.05884312e+00) ----------------------------------------------------------------------------------------------------- DIMER Cd--Sb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.83000183e+00 -3.41084597e-01 34 68 none Cutoff separation: 1.00849950e+01 -1.83371433e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.83371433e-12 yes 1st-Deriv 1.98264952e-04 ** NO ** 2nd-Deriv -1.37558177e-04 ** NO ** 3rd-Deriv 1.09044801e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.41500,10.08499] at 867 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CdSb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CdSb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CdSb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CdSb.dat") ==> Suspected discontinuity encountered at r=1.43500091e+00 (|T^5| = 3.12035640e+00) ==> Suspected discontinuity encountered at r=1.44500091e+00 (|T^5| = 2.72403280e+00) ==> Suspected discontinuity encountered at r=1.45500091e+00 (|T^5| = 2.37188567e+00) ==> Suspected discontinuity encountered at r=1.46500091e+00 (|T^5| = 2.06462278e+00) ==> Suspected discontinuity encountered at r=1.47500091e+00 (|T^5| = 1.81102298e+00) ==> Suspected discontinuity encountered at r=1.48500091e+00 (|T^5| = 1.57396376e+00) ==> Suspected discontinuity encountered at r=1.49500091e+00 (|T^5| = 1.38324132e+00) ==> Suspected discontinuity encountered at r=1.50500091e+00 (|T^5| = 1.20716429e+00) ==> Suspected discontinuity encountered at r=1.51500091e+00 (|T^5| = 1.06086407e+00) ----------------------------------------------------------------------------------------------------- DIMER Cd--Sc ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.14000340e+00 -2.49373901e-01 33 66 none Cutoff separation: 1.11897000e+01 -2.05962743e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.05962743e-13 yes 1st-Deriv 1.30645953e-04 ** NO ** 2nd-Deriv -8.16946592e-05 ** NO ** 3rd-Deriv 5.83672807e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.57000,11.18970] at 962 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CdSc.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CdSc.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CdSc.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CdSc.dat") ==> Suspected discontinuity encountered at r=1.59000170e+00 (|T^5| = 1.02921144e+00) ----------------------------------------------------------------------------------------------------- DIMER Cd--Se ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.64000268e+00 -3.57187807e-01 32 64 none Cutoff separation: 9.40791501e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.22567737e-04 ** NO ** 2nd-Deriv -1.65536659e-04 ** NO ** 3rd-Deriv 1.40582604e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.32000,9.40792] at 809 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CdSe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CdSe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CdSe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CdSe.dat") ==> Suspected discontinuity encountered at r=1.34000134e+00 (|T^5| = 5.57128591e+00) ==> Suspected discontinuity encountered at r=1.35000134e+00 (|T^5| = 4.80058181e+00) ==> Suspected discontinuity encountered at r=1.36000134e+00 (|T^5| = 4.14446139e+00) ==> Suspected discontinuity encountered at r=1.37000134e+00 (|T^5| = 3.58192989e+00) ==> Suspected discontinuity encountered at r=1.38000134e+00 (|T^5| = 3.09646695e+00) ==> Suspected discontinuity encountered at r=1.39000134e+00 (|T^5| = 2.68430301e+00) ==> Suspected discontinuity encountered at r=1.40000134e+00 (|T^5| = 2.32269007e+00) ==> Suspected discontinuity encountered at r=1.41000134e+00 (|T^5| = 2.01965528e+00) ==> Suspected discontinuity encountered at r=1.42000134e+00 (|T^5| = 1.75053750e+00) ==> Suspected discontinuity encountered at r=1.43000134e+00 (|T^5| = 1.52452906e+00) ==> Suspected discontinuity encountered at r=1.44000134e+00 (|T^5| = 1.32401700e+00) ==> Suspected discontinuity encountered at r=1.45000134e+00 (|T^5| = 1.15751939e+00) ==> Suspected discontinuity encountered at r=1.46000134e+00 (|T^5| = 1.00297577e+00) ----------------------------------------------------------------------------------------------------- DIMER Cd--Sg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.87000076e+00 -4.82403210e-01 34 68 none Cutoff separation: 1.02275500e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.76499369e-04 ** NO ** 2nd-Deriv -1.89174042e-04 ** NO ** 3rd-Deriv 1.47808386e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.43500,10.22755] at 880 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CdSg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CdSg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CdSg.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CdSg.dat") ==> Suspected discontinuity encountered at r=1.45500038e+00 (|T^5| = 3.96619080e+00) ==> Suspected discontinuity encountered at r=1.46500038e+00 (|T^5| = 3.46729011e+00) ==> Suspected discontinuity encountered at r=1.47500038e+00 (|T^5| = 3.02203286e+00) ==> Suspected discontinuity encountered at r=1.48500038e+00 (|T^5| = 2.63741459e+00) ==> Suspected discontinuity encountered at r=1.49500038e+00 (|T^5| = 2.31694236e+00) ==> Suspected discontinuity encountered at r=1.50500038e+00 (|T^5| = 2.02007681e+00) ==> Suspected discontinuity encountered at r=1.51500038e+00 (|T^5| = 1.77198244e+00) ==> Suspected discontinuity encountered at r=1.52500038e+00 (|T^5| = 1.55712133e+00) ==> Suspected discontinuity encountered at r=1.53500038e+00 (|T^5| = 1.36317115e+00) ==> Suspected discontinuity encountered at r=1.54500038e+00 (|T^5| = 1.19953642e+00) ==> Suspected discontinuity encountered at r=1.55500038e+00 (|T^5| = 1.05416717e+00) ==> Suspected discontinuity encountered at r=1.01950004e+01 (|T^5| = 5.16603672e+00) ----------------------------------------------------------------------------------------------------- DIMER Cd--Si ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.55000367e+00 -3.45802749e-01 32 64 none Cutoff separation: 9.08719000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.23079283e-04 ** NO ** 2nd-Deriv -1.71774849e-04 ** NO ** 3rd-Deriv 1.51074880e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.27500,9.08719] at 782 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CdSi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CdSi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CdSi.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CdSi.dat") ==> Suspected discontinuity encountered at r=1.29500183e+00 (|T^5| = 7.02206059e+00) ==> Suspected discontinuity encountered at r=1.30500183e+00 (|T^5| = 6.02634840e+00) ==> Suspected discontinuity encountered at r=1.31500183e+00 (|T^5| = 5.17699252e+00) ==> Suspected discontinuity encountered at r=1.32500183e+00 (|T^5| = 4.44930551e+00) ==> Suspected discontinuity encountered at r=1.33500183e+00 (|T^5| = 3.83122585e+00) ==> Suspected discontinuity encountered at r=1.34500183e+00 (|T^5| = 3.29925959e+00) ==> Suspected discontinuity encountered at r=1.35500183e+00 (|T^5| = 2.84855473e+00) ==> Suspected discontinuity encountered at r=1.36500183e+00 (|T^5| = 2.45993243e+00) ==> Suspected discontinuity encountered at r=1.37500183e+00 (|T^5| = 2.12408650e+00) ==> Suspected discontinuity encountered at r=1.38500183e+00 (|T^5| = 1.84150004e+00) ==> Suspected discontinuity encountered at r=1.39500183e+00 (|T^5| = 1.59417069e+00) ==> Suspected discontinuity encountered at r=1.40500183e+00 (|T^5| = 1.38153898e+00) ==> Suspected discontinuity encountered at r=1.41500183e+00 (|T^5| = 1.20034856e+00) ==> Suspected discontinuity encountered at r=1.42500183e+00 (|T^5| = 1.04324882e+00) ==> Suspected discontinuity encountered at r=9.05500183e+00 (|T^5| = 4.75008954e+00) ----------------------------------------------------------------------------------------------------- DIMER Cd--Sm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.42000155e+00 -1.40111400e-01 33 66 none Cutoff separation: 1.21875000e+01 -2.13400017e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.13400017e-13 yes 1st-Deriv 6.73941576e-05 ** NO ** 2nd-Deriv -3.86922307e-05 ** NO ** 3rd-Deriv 2.53806870e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.71000,12.18750] at 1048 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CdSm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CdSm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CdSm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CdSm.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Cd--Sn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.83000183e+00 -2.67575107e-01 34 68 none Cutoff separation: 1.00849950e+01 -6.27337049e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -6.27337049e-13 yes 1st-Deriv 1.55535507e-04 ** NO ** 2nd-Deriv -1.07912067e-04 ** NO ** 3rd-Deriv 8.55438065e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.41500,10.08499] at 867 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CdSn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CdSn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CdSn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CdSn.dat") ==> Suspected discontinuity encountered at r=1.43500092e+00 (|T^5| = 2.45476903e+00) ==> Suspected discontinuity encountered at r=1.44500092e+00 (|T^5| = 2.13180399e+00) ==> Suspected discontinuity encountered at r=1.45500092e+00 (|T^5| = 1.86105587e+00) ==> Suspected discontinuity encountered at r=1.46500092e+00 (|T^5| = 1.62385788e+00) ==> Suspected discontinuity encountered at r=1.47500092e+00 (|T^5| = 1.41455597e+00) ==> Suspected discontinuity encountered at r=1.48500092e+00 (|T^5| = 1.24030791e+00) ==> Suspected discontinuity encountered at r=1.49500092e+00 (|T^5| = 1.08163276e+00) ----------------------------------------------------------------------------------------------------- DIMER Cd--Sr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.39000375e+00 -7.10282892e-02 33 66 none Cutoff separation: 1.20806000e+01 -6.72288559e-14 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -6.72288559e-14 yes 1st-Deriv 3.44672198e-05 ** NO ** 2nd-Deriv -1.99633719e-05 ** NO ** 3rd-Deriv 1.32111199e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.69500,12.08060] at 1039 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CdSr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CdSr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CdSr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CdSr.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Cd--Ta ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.14000340e+00 -3.88346942e-01 33 66 none Cutoff separation: 1.11897000e+01 -3.20743323e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -3.20743323e-13 yes 1st-Deriv 2.03453352e-04 ** NO ** 2nd-Deriv -1.27222099e-04 ** NO ** 3rd-Deriv 9.08946560e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.57000,11.18970] at 962 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CdTa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CdTa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CdTa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CdTa.dat") ==> Suspected discontinuity encountered at r=1.59000170e+00 (|T^5| = 1.60180723e+00) ==> Suspected discontinuity encountered at r=1.60000170e+00 (|T^5| = 1.41225746e+00) ==> Suspected discontinuity encountered at r=1.61000170e+00 (|T^5| = 1.25049855e+00) ==> Suspected discontinuity encountered at r=1.62000170e+00 (|T^5| = 1.10153495e+00) ----------------------------------------------------------------------------------------------------- DIMER Cd--Tb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.38000262e+00 -2.29649886e-01 33 66 none Cutoff separation: 1.20449500e+01 -5.98411728e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -5.98411728e-13 yes 1st-Deriv 1.11770399e-04 ** NO ** 2nd-Deriv -6.49288854e-05 ** NO ** 3rd-Deriv 4.30950297e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.69000,12.04495] at 1036 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CdTb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CdTb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CdTb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CdTb.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Cd--Tc ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.90999969e+00 -3.56914552e-01 34 68 none Cutoff separation: 1.03701000e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.01759755e-04 ** NO ** 2nd-Deriv -1.36137356e-04 ** NO ** 3rd-Deriv 1.04922251e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.45500,10.37010] at 892 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CdTc.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CdTc.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CdTc.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CdTc.dat") ==> Suspected discontinuity encountered at r=1.47499985e+00 (|T^5| = 2.64035957e+00) ==> Suspected discontinuity encountered at r=1.48499985e+00 (|T^5| = 2.30815482e+00) ==> Suspected discontinuity encountered at r=1.49499985e+00 (|T^5| = 2.02107717e+00) ==> Suspected discontinuity encountered at r=1.50499985e+00 (|T^5| = 1.76404608e+00) ==> Suspected discontinuity encountered at r=1.51499985e+00 (|T^5| = 1.55165637e+00) ==> Suspected discontinuity encountered at r=1.52499985e+00 (|T^5| = 1.35632940e+00) ==> Suspected discontinuity encountered at r=1.53499985e+00 (|T^5| = 1.19291498e+00) ==> Suspected discontinuity encountered at r=1.54499985e+00 (|T^5| = 1.04834891e+00) ----------------------------------------------------------------------------------------------------- DIMER Cd--Te ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.82000069e+00 -3.14835126e-01 34 68 none Cutoff separation: 1.00493600e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.83655012e-04 ** NO ** 2nd-Deriv -1.27882218e-04 ** NO ** 3rd-Deriv 1.01684746e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.41000,10.04936] at 864 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CdTe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CdTe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CdTe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CdTe.dat") ==> Suspected discontinuity encountered at r=1.43000035e+00 (|T^5| = 2.96063347e+00) ==> Suspected discontinuity encountered at r=1.44000035e+00 (|T^5| = 2.57858260e+00) ==> Suspected discontinuity encountered at r=1.45000035e+00 (|T^5| = 2.24909501e+00) ==> Suspected discontinuity encountered at r=1.46000035e+00 (|T^5| = 1.95684036e+00) ==> Suspected discontinuity encountered at r=1.47000035e+00 (|T^5| = 1.71039282e+00) ==> Suspected discontinuity encountered at r=1.48000035e+00 (|T^5| = 1.49424454e+00) ==> Suspected discontinuity encountered at r=1.49000035e+00 (|T^5| = 1.30432586e+00) ==> Suspected discontinuity encountered at r=1.50000035e+00 (|T^5| = 1.14358812e+00) ==> Suspected discontinuity encountered at r=1.51000035e+00 (|T^5| = 1.00038525e+00) ----------------------------------------------------------------------------------------------------- DIMER Cd--Th ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.49999943e+00 -2.95187763e-01 33 66 none Cutoff separation: 1.24726000e+01 -4.42344729e-14 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -4.42344729e-14 yes 1st-Deriv 1.38739645e-04 ** NO ** 2nd-Deriv -7.78322764e-05 ** NO ** 3rd-Deriv 4.98881022e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.75000,12.47260] at 1073 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CdTh.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CdTh.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CdTh.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CdTh.dat") ==> Suspected discontinuity encountered at r=1.24399997e+01 (|T^5| = 2.46465001e+00) ----------------------------------------------------------------------------------------------------- DIMER Cd--Ti ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.04000325e+00 -2.10860123e-01 34 68 none Cutoff separation: 1.08333500e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.14101768e-04 ** NO ** 2nd-Deriv -7.37087983e-05 ** NO ** 3rd-Deriv 5.43525141e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.52000,10.83335] at 932 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CdTi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CdTi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CdTi.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CdTi.dat") ==> Suspected discontinuity encountered at r=1.54000163e+00 (|T^5| = 1.11449218e+00) ----------------------------------------------------------------------------------------------------- DIMER Cd--Tl ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.89000304e+00 -1.47443087e-01 34 68 none Cutoff separation: 1.02988000e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 8.39268906e-05 ** NO ** 2nd-Deriv -5.70210035e-05 ** NO ** 3rd-Deriv 4.42536974e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.44500,10.29880] at 886 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CdTl.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CdTl.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CdTl.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CdTl.dat") ==> Suspected discontinuity encountered at r=1.46500152e+00 (|T^5| = 1.15086123e+00) ==> Suspected discontinuity encountered at r=1.47500152e+00 (|T^5| = 1.00471396e+00) ----------------------------------------------------------------------------------------------------- DIMER Cd--Tm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.34000369e+00 -1.40111402e-01 33 66 none Cutoff separation: 1.19024500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 6.90071133e-05 ** NO ** 2nd-Deriv -4.05676049e-05 ** NO ** 3rd-Deriv 2.72407491e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.67000,11.90245] at 1024 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CdTm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CdTm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CdTm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CdTm.dat") ==> Suspected discontinuity encountered at r=1.18700018e+01 (|T^5| = 1.21358074e+00) ----------------------------------------------------------------------------------------------------- DIMER Cd--Ts ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.09000332e+00 -2.16730087e-01 34 68 none Cutoff separation: 1.10115500e+01 -3.42475966e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -3.42475966e-13 yes 1st-Deriv 1.15379075e-04 ** NO ** 2nd-Deriv -7.33153224e-05 ** NO ** 3rd-Deriv 5.32280482e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.54500,11.01155] at 947 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CdTs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CdTs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CdTs.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CdTs.dat") ==> Suspected discontinuity encountered at r=1.56500166e+00 (|T^5| = 1.01122698e+00) ----------------------------------------------------------------------------------------------------- DIMER Cd--U ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.39999927e+00 -1.66696826e-01 33 67 none Cutoff separation: 1.21162500e+01 -1.38204254e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.38204254e-13 yes 1st-Deriv 8.06521693e-05 ** NO ** 2nd-Deriv -4.65761920e-05 ** NO ** 3rd-Deriv 3.07319416e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.70000,12.11625] at 1042 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CdU.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CdU.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CdU.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CdU.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Cd--V ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.97000091e+00 -3.22007991e-01 34 68 none Cutoff separation: 1.05839000e+01 -9.19472831e-14 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -9.19472831e-14 yes 1st-Deriv 1.78352581e-04 ** NO ** 2nd-Deriv -1.17909778e-04 ** NO ** 3rd-Deriv 8.90632087e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.48500,10.58390] at 910 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CdV.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CdV.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CdV.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CdV.dat") ==> Suspected discontinuity encountered at r=1.50500046e+00 (|T^5| = 2.04361239e+00) ==> Suspected discontinuity encountered at r=1.51500046e+00 (|T^5| = 1.77875365e+00) ==> Suspected discontinuity encountered at r=1.52500046e+00 (|T^5| = 1.57104596e+00) ==> Suspected discontinuity encountered at r=1.53500046e+00 (|T^5| = 1.37149840e+00) ==> Suspected discontinuity encountered at r=1.54500046e+00 (|T^5| = 1.20698706e+00) ==> Suspected discontinuity encountered at r=1.55500046e+00 (|T^5| = 1.06251639e+00) ----------------------------------------------------------------------------------------------------- DIMER Cd--W ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.05999992e+00 -5.08497623e-01 34 68 none Cutoff separation: 1.09046000e+01 -2.46198016e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -2.46198016e-12 yes 1st-Deriv 2.73364801e-04 ** NO ** 2nd-Deriv -1.75407841e-04 ** NO ** 3rd-Deriv 1.28597791e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.53000,10.90460] at 938 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CdW.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CdW.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CdW.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CdW.dat") ==> Suspected discontinuity encountered at r=1.54999996e+00 (|T^5| = 2.55480359e+00) ==> Suspected discontinuity encountered at r=1.55999996e+00 (|T^5| = 2.25238578e+00) ==> Suspected discontinuity encountered at r=1.56999996e+00 (|T^5| = 1.97850995e+00) ==> Suspected discontinuity encountered at r=1.57999996e+00 (|T^5| = 1.74648606e+00) ==> Suspected discontinuity encountered at r=1.58999996e+00 (|T^5| = 1.53841696e+00) ==> Suspected discontinuity encountered at r=1.59999996e+00 (|T^5| = 1.35852440e+00) ==> Suspected discontinuity encountered at r=1.60999996e+00 (|T^5| = 1.19637286e+00) ==> Suspected discontinuity encountered at r=1.61999996e+00 (|T^5| = 1.06397125e+00) ----------------------------------------------------------------------------------------------------- DIMER Cd--Xe ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.84000297e+00 -2.99980945e-02 34 68 none Cutoff separation: 1.01206350e+01 -1.18750435e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.18750435e-13 yes 1st-Deriv 1.73758256e-05 ** NO ** 2nd-Deriv -1.20130652e-05 ** NO ** 3rd-Deriv 9.48943428e-06 ** NO ** C o n t i n u i t y Checking continuity for r = [1.42000,10.12063] at 871 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CdXe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CdXe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CdXe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CdXe.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Cd--Y ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.34000368e+00 -3.22432379e-01 33 66 none Cutoff separation: 1.19024500e+01 -8.11581705e-14 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -8.11581705e-14 yes 1st-Deriv 1.58803150e-04 ** NO ** 2nd-Deriv -9.33552828e-05 ** NO ** 3rd-Deriv 6.27042209e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.67000,11.90245] at 1024 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CdY.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CdY.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CdY.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CdY.dat") ==> Suspected discontinuity encountered at r=1.18700018e+01 (|T^5| = 2.79276487e+00) ----------------------------------------------------------------------------------------------------- DIMER Cd--Yb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.31000027e+00 -7.00875534e-02 33 66 none Cutoff separation: 1.17955000e+01 -2.17980338e-14 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.17980338e-14 yes 1st-Deriv 3.48327649e-05 ** NO ** 2nd-Deriv -2.06627320e-05 ** NO ** 3rd-Deriv 1.40044360e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.65500,11.79550] at 1015 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CdYb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CdYb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CdYb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CdYb.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Cd--Zn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.65999933e+00 -8.49454888e-02 32 64 none Cutoff separation: 9.47918501e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 5.25321925e-05 ** NO ** 2nd-Deriv -3.87776933e-05 ** NO ** 3rd-Deriv 3.26813686e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.33000,9.47919] at 815 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CdZn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CdZn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CdZn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CdZn.dat") ==> Suspected discontinuity encountered at r=1.34999967e+00 (|T^5| = 1.24912031e+00) ==> Suspected discontinuity encountered at r=1.35999967e+00 (|T^5| = 1.07977068e+00) ----------------------------------------------------------------------------------------------------- DIMER Cd--Zr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.19000347e+00 -3.39075765e-01 33 66 none Cutoff separation: 1.13679000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.74853827e-04 ** NO ** 2nd-Deriv -1.07628692e-04 ** NO ** 3rd-Deriv 7.56625505e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.59500,11.36790] at 978 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CdZr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CdZr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CdZr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CdZr.dat") ==> Suspected discontinuity encountered at r=1.61500173e+00 (|T^5| = 1.23517805e+00) ==> Suspected discontinuity encountered at r=1.62500173e+00 (|T^5| = 1.09657480e+00) ==> Suspected discontinuity encountered at r=1.13350017e+01 (|T^5| = 2.47775848e+00) ----------------------------------------------------------------------------------------------------- DIMER Ce--Cf ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.72000198e+00 -1.26215361e+00 35 70 none Cutoff separation: 1.32566000e+01 -2.95162571e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.95162571e-12 yes 1st-Deriv 5.58135354e-04 ** NO ** 2nd-Deriv -2.94593751e-04 ** NO ** 3rd-Deriv 1.77658348e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.86000,13.25660] at 1140 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CeCf.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CeCf.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CeCf.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CeCf.dat") ==> Suspected discontinuity encountered at r=1.88000099e+00 (|T^5| = 1.42469216e+00) ==> Suspected discontinuity encountered at r=1.89000099e+00 (|T^5| = 1.25485559e+00) ==> Suspected discontinuity encountered at r=1.90000099e+00 (|T^5| = 1.13634957e+00) ==> Suspected discontinuity encountered at r=1.91000099e+00 (|T^5| = 1.03344618e+00) ----------------------------------------------------------------------------------------------------- DIMER Ce--Cl ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.05999991e+00 -3.39115029e+00 34 68 none Cutoff separation: 1.09046150e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.82304081e-03 ** NO ** 2nd-Deriv -1.16980274e-03 ** NO ** 3rd-Deriv 8.57364806e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.53000,10.90462] at 938 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CeCl.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CeCl.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CeCl.dat") ==> Suspected discontinuity encountered at r=1.54999996e+00 (|T^5| = 1.39521762e+00) ==> Suspected discontinuity encountered at r=1.55999996e+00 (|T^5| = 1.23509866e+00) ==> Suspected discontinuity encountered at r=1.56999996e+00 (|T^5| = 1.09432282e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CeCl.dat") ==> Suspected discontinuity encountered at r=1.54999996e+00 (|T^5| = 1.70195802e+01) ==> Suspected discontinuity encountered at r=1.55999996e+00 (|T^5| = 1.50080920e+01) ==> Suspected discontinuity encountered at r=1.56999996e+00 (|T^5| = 1.32149199e+01) ==> Suspected discontinuity encountered at r=1.57999996e+00 (|T^5| = 1.16278792e+01) ==> Suspected discontinuity encountered at r=1.58999996e+00 (|T^5| = 1.02844909e+01) ==> Suspected discontinuity encountered at r=1.59999996e+00 (|T^5| = 9.02568761e+00) ==> Suspected discontinuity encountered at r=1.60999996e+00 (|T^5| = 8.02487243e+00) ==> Suspected discontinuity encountered at r=1.61999996e+00 (|T^5| = 7.03614482e+00) ==> Suspected discontinuity encountered at r=1.62999996e+00 (|T^5| = 6.28568031e+00) ==> Suspected discontinuity encountered at r=1.63999996e+00 (|T^5| = 5.50509638e+00) ==> Suspected discontinuity encountered at r=1.64999996e+00 (|T^5| = 4.91832269e+00) ==> Suspected discontinuity encountered at r=1.65999996e+00 (|T^5| = 4.32999470e+00) ==> Suspected discontinuity encountered at r=1.66999996e+00 (|T^5| = 3.87300377e+00) ==> Suspected discontinuity encountered at r=1.67999996e+00 (|T^5| = 3.39845282e+00) ==> Suspected discontinuity encountered at r=1.68999996e+00 (|T^5| = 3.05329601e+00) ==> Suspected discontinuity encountered at r=1.69999996e+00 (|T^5| = 2.68816370e+00) ==> Suspected discontinuity encountered at r=1.70999996e+00 (|T^5| = 2.44744964e+00) ==> Suspected discontinuity encountered at r=1.71999996e+00 (|T^5| = 2.08353382e+00) ==> Suspected discontinuity encountered at r=1.72999996e+00 (|T^5| = 1.92659141e+00) ==> Suspected discontinuity encountered at r=1.73999996e+00 (|T^5| = 1.69967159e+00) ==> Suspected discontinuity encountered at r=1.74999996e+00 (|T^5| = 1.51285431e+00) ==> Suspected discontinuity encountered at r=1.75999996e+00 (|T^5| = 1.35704155e+00) ==> Suspected discontinuity encountered at r=1.76999996e+00 (|T^5| = 1.20217600e+00) ==> Suspected discontinuity encountered at r=1.77999996e+00 (|T^5| = 1.08070465e+00) ----------------------------------------------------------------------------------------------------- DIMER Ce--Cm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.73000312e+00 -2.20158018e+00 35 70 none Cutoff separation: 1.32922500e+01 -2.69826002e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.69826002e-12 yes 1st-Deriv 9.70942533e-04 ** NO ** 2nd-Deriv -5.11106231e-04 ** NO ** 3rd-Deriv 3.07402165e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.86500,13.29225] at 1143 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CeCm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CeCm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CeCm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CeCm.dat") ==> Suspected discontinuity encountered at r=1.88500156e+00 (|T^5| = 2.38778212e+00) ==> Suspected discontinuity encountered at r=1.89500156e+00 (|T^5| = 2.15948502e+00) ==> Suspected discontinuity encountered at r=1.90500156e+00 (|T^5| = 1.96009020e+00) ==> Suspected discontinuity encountered at r=1.91500156e+00 (|T^5| = 1.75152208e+00) ==> Suspected discontinuity encountered at r=1.92500156e+00 (|T^5| = 1.56762606e+00) ==> Suspected discontinuity encountered at r=1.93500156e+00 (|T^5| = 1.45400083e+00) ==> Suspected discontinuity encountered at r=1.94500156e+00 (|T^5| = 1.26005409e+00) ==> Suspected discontinuity encountered at r=1.95500156e+00 (|T^5| = 1.16708606e+00) ==> Suspected discontinuity encountered at r=1.96500156e+00 (|T^5| = 1.06422297e+00) ----------------------------------------------------------------------------------------------------- DIMER Ce--Cn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.26000021e+00 -3.23791346e-01 33 66 none Cutoff separation: 1.16173350e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.63387474e-04 ** NO ** 2nd-Deriv -9.84076715e-05 ** NO ** 3rd-Deriv 6.77174047e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.63000,11.61734] at 999 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CeCn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CeCn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CeCn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CeCn.dat") ==> Suspected discontinuity encountered at r=1.65000010e+00 (|T^5| = 1.00212778e+00) ----------------------------------------------------------------------------------------------------- DIMER Ce--Co ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.29999914e+00 -1.81034711e+00 33 66 none Cutoff separation: 1.17598800e+01 -3.21145888e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -3.21145888e-12 yes 1st-Deriv 9.02439163e-04 ** NO ** 2nd-Deriv -5.36946720e-04 ** NO ** 3rd-Deriv 3.65024947e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.65000,11.75988] at 1011 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CeCo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CeCo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CeCo.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CeCo.dat") ==> Suspected discontinuity encountered at r=1.66999957e+00 (|T^5| = 5.09855584e+00) ==> Suspected discontinuity encountered at r=1.67999957e+00 (|T^5| = 4.49384048e+00) ==> Suspected discontinuity encountered at r=1.68999957e+00 (|T^5| = 4.04072989e+00) ==> Suspected discontinuity encountered at r=1.69999957e+00 (|T^5| = 3.54595122e+00) ==> Suspected discontinuity encountered at r=1.70999957e+00 (|T^5| = 3.23691203e+00) ==> Suspected discontinuity encountered at r=1.71999957e+00 (|T^5| = 2.75753344e+00) ==> Suspected discontinuity encountered at r=1.72999957e+00 (|T^5| = 2.54006843e+00) ==> Suspected discontinuity encountered at r=1.73999957e+00 (|T^5| = 2.25331006e+00) ==> Suspected discontinuity encountered at r=1.74999957e+00 (|T^5| = 1.99795164e+00) ==> Suspected discontinuity encountered at r=1.75999957e+00 (|T^5| = 1.77757951e+00) ==> Suspected discontinuity encountered at r=1.76999957e+00 (|T^5| = 1.61098478e+00) ==> Suspected discontinuity encountered at r=1.77999957e+00 (|T^5| = 1.42100428e+00) ==> Suspected discontinuity encountered at r=1.78999957e+00 (|T^5| = 1.27406970e+00) ==> Suspected discontinuity encountered at r=1.79999957e+00 (|T^5| = 1.14051001e+00) ==> Suspected discontinuity encountered at r=1.80999957e+00 (|T^5| = 1.02294150e+00) ----------------------------------------------------------------------------------------------------- DIMER Ce--Cr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.43000269e+00 -1.98543816e+00 33 66 none Cutoff separation: 1.22231450e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 9.52216352e-04 ** NO ** 2nd-Deriv -5.45099605e-04 ** NO ** 3rd-Deriv 3.56415593e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.71500,12.22315] at 1051 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CeCr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CeCr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CeCr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CeCr.dat") ==> Suspected discontinuity encountered at r=1.73500134e+00 (|T^5| = 4.20061688e+00) ==> Suspected discontinuity encountered at r=1.74500134e+00 (|T^5| = 3.67156817e+00) ==> Suspected discontinuity encountered at r=1.75500134e+00 (|T^5| = 3.31331382e+00) ==> Suspected discontinuity encountered at r=1.76500134e+00 (|T^5| = 2.93551732e+00) ==> Suspected discontinuity encountered at r=1.77500134e+00 (|T^5| = 2.64960124e+00) ==> Suspected discontinuity encountered at r=1.78500134e+00 (|T^5| = 2.32202206e+00) ==> Suspected discontinuity encountered at r=1.79500134e+00 (|T^5| = 2.12783492e+00) ==> Suspected discontinuity encountered at r=1.80500134e+00 (|T^5| = 1.87121685e+00) ==> Suspected discontinuity encountered at r=1.81500134e+00 (|T^5| = 1.70286213e+00) ==> Suspected discontinuity encountered at r=1.82500134e+00 (|T^5| = 1.48147747e+00) ==> Suspected discontinuity encountered at r=1.83500134e+00 (|T^5| = 1.38449194e+00) ==> Suspected discontinuity encountered at r=1.84500134e+00 (|T^5| = 1.20234544e+00) ==> Suspected discontinuity encountered at r=1.85500134e+00 (|T^5| = 1.09147938e+00) ----------------------------------------------------------------------------------------------------- DIMER Ce--Cs ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.48000420e+00 -1.03378594e+00 34 68 none Cutoff separation: 1.59649000e+01 -2.62247624e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.62247624e-12 yes 1st-Deriv 3.79604271e-04 ** NO ** 2nd-Deriv -1.66372305e-04 ** NO ** 3rd-Deriv 8.33122880e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [2.24000,15.96490] at 1373 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CeCs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CeCs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CeCs.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CeCs.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ce--Cu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.36000035e+00 -2.29011067e+00 33 67 none Cutoff separation: 1.19736950e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.12121349e-03 ** NO ** 2nd-Deriv -6.55214143e-04 ** NO ** 3rd-Deriv 4.37342432e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.68000,11.97370] at 1030 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CeCu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CeCu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CeCu.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CeCu.dat") ==> Suspected discontinuity encountered at r=1.70000017e+00 (|T^5| = 5.59112607e+00) ==> Suspected discontinuity encountered at r=1.71000017e+00 (|T^5| = 5.06221192e+00) ==> Suspected discontinuity encountered at r=1.72000017e+00 (|T^5| = 4.36517872e+00) ==> Suspected discontinuity encountered at r=1.73000017e+00 (|T^5| = 3.95266467e+00) ==> Suspected discontinuity encountered at r=1.74000017e+00 (|T^5| = 3.55759956e+00) ==> Suspected discontinuity encountered at r=1.75000017e+00 (|T^5| = 3.13072578e+00) ==> Suspected discontinuity encountered at r=1.76000017e+00 (|T^5| = 2.80812231e+00) ==> Suspected discontinuity encountered at r=1.77000017e+00 (|T^5| = 2.51343827e+00) ==> Suspected discontinuity encountered at r=1.78000017e+00 (|T^5| = 2.22502217e+00) ==> Suspected discontinuity encountered at r=1.79000017e+00 (|T^5| = 2.01974317e+00) ==> Suspected discontinuity encountered at r=1.80000017e+00 (|T^5| = 1.78203735e+00) ==> Suspected discontinuity encountered at r=1.81000017e+00 (|T^5| = 1.61193478e+00) ==> Suspected discontinuity encountered at r=1.82000017e+00 (|T^5| = 1.42712521e+00) ==> Suspected discontinuity encountered at r=1.83000017e+00 (|T^5| = 1.29967818e+00) ==> Suspected discontinuity encountered at r=1.84000017e+00 (|T^5| = 1.14668577e+00) ==> Suspected discontinuity encountered at r=1.85000017e+00 (|T^5| = 1.04967008e+00) ==> Suspected discontinuity encountered at r=1.19400002e+01 (|T^5| = 5.40978561e+00) ----------------------------------------------------------------------------------------------------- DIMER Ce--Db ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.53000283e+00 -3.04009025e+00 33 66 none Cutoff separation: 1.25795000e+01 -3.70488102e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -3.70488102e-12 yes 1st-Deriv 1.41672808e-03 ** NO ** 2nd-Deriv -7.88023682e-04 ** NO ** 3rd-Deriv 5.00806703e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.76500,12.57950] at 1082 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CeDb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CeDb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CeDb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CeDb.dat") ==> Suspected discontinuity encountered at r=1.78500142e+00 (|T^5| = 5.17922762e+00) ==> Suspected discontinuity encountered at r=1.79500142e+00 (|T^5| = 4.47379491e+00) ==> Suspected discontinuity encountered at r=1.80500142e+00 (|T^5| = 4.10336381e+00) ==> Suspected discontinuity encountered at r=1.81500142e+00 (|T^5| = 3.65572390e+00) ==> Suspected discontinuity encountered at r=1.82500142e+00 (|T^5| = 3.23291041e+00) ==> Suspected discontinuity encountered at r=1.83500142e+00 (|T^5| = 2.97750120e+00) ==> Suspected discontinuity encountered at r=1.84500142e+00 (|T^5| = 2.57532864e+00) ==> Suspected discontinuity encountered at r=1.85500142e+00 (|T^5| = 2.41799787e+00) ==> Suspected discontinuity encountered at r=1.86500142e+00 (|T^5| = 2.06709200e+00) ==> Suspected discontinuity encountered at r=1.87500142e+00 (|T^5| = 1.93957266e+00) ==> Suspected discontinuity encountered at r=1.88500142e+00 (|T^5| = 1.69413757e+00) ==> Suspected discontinuity encountered at r=1.89500142e+00 (|T^5| = 1.55650203e+00) ==> Suspected discontinuity encountered at r=1.90500142e+00 (|T^5| = 1.37331072e+00) ==> Suspected discontinuity encountered at r=1.91500142e+00 (|T^5| = 1.27215091e+00) ==> Suspected discontinuity encountered at r=1.92500142e+00 (|T^5| = 1.09831590e+00) ==> Suspected discontinuity encountered at r=1.93500142e+00 (|T^5| = 1.03954775e+00) ----------------------------------------------------------------------------------------------------- DIMER Ce--Ds ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.32000141e+00 -2.69241560e+00 33 66 none Cutoff separation: 1.18311500e+01 -6.48251028e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -6.48251028e-12 yes 1st-Deriv 1.33406300e-03 ** NO ** 2nd-Deriv -7.88979151e-04 ** NO ** 3rd-Deriv 5.33129607e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.66000,11.83115] at 1018 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CeDs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CeDs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CeDs.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CeDs.dat") ==> Suspected discontinuity encountered at r=1.68000071e+00 (|T^5| = 7.22324052e+00) ==> Suspected discontinuity encountered at r=1.69000071e+00 (|T^5| = 6.41873750e+00) ==> Suspected discontinuity encountered at r=1.70000071e+00 (|T^5| = 5.68698369e+00) ==> Suspected discontinuity encountered at r=1.71000071e+00 (|T^5| = 5.18777788e+00) ==> Suspected discontinuity encountered at r=1.72000071e+00 (|T^5| = 4.39022400e+00) ==> Suspected discontinuity encountered at r=1.73000071e+00 (|T^5| = 4.07019140e+00) ==> Suspected discontinuity encountered at r=1.74000071e+00 (|T^5| = 3.60390703e+00) ==> Suspected discontinuity encountered at r=1.75000071e+00 (|T^5| = 3.18241475e+00) ==> Suspected discontinuity encountered at r=1.76000071e+00 (|T^5| = 2.88049712e+00) ==> Suspected discontinuity encountered at r=1.77000071e+00 (|T^5| = 2.53182204e+00) ==> Suspected discontinuity encountered at r=1.78000071e+00 (|T^5| = 2.29059704e+00) ==> Suspected discontinuity encountered at r=1.79000071e+00 (|T^5| = 2.03700188e+00) ==> Suspected discontinuity encountered at r=1.80000071e+00 (|T^5| = 1.82994377e+00) ==> Suspected discontinuity encountered at r=1.81000071e+00 (|T^5| = 1.62646140e+00) ==> Suspected discontinuity encountered at r=1.82000071e+00 (|T^5| = 1.47120545e+00) ==> Suspected discontinuity encountered at r=1.83000071e+00 (|T^5| = 1.30096893e+00) ==> Suspected discontinuity encountered at r=1.84000071e+00 (|T^5| = 1.19026516e+00) ==> Suspected discontinuity encountered at r=1.85000071e+00 (|T^5| = 1.05165078e+00) ==> Suspected discontinuity encountered at r=1.18000007e+01 (|T^5| = 1.10645686e+01) ----------------------------------------------------------------------------------------------------- DIMER Ce--Dy ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.96000121e+00 -1.33042672e+00 34 68 none Cutoff separation: 1.41118500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 5.52673256e-04 ** NO ** 2nd-Deriv -2.74036009e-04 ** NO ** 3rd-Deriv 1.55192782e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.98000,14.11185] at 1214 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CeDy.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CeDy.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CeDy.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CeDy.dat") ==> Suspected discontinuity encountered at r=1.40800006e+01 (|T^5| = 6.12924426e+00) ----------------------------------------------------------------------------------------------------- DIMER Ce--Er ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.93000340e+00 -1.37658348e+00 34 69 none Cutoff separation: 1.40049500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 5.76212272e-04 ** NO ** 2nd-Deriv -2.87889778e-04 ** NO ** 3rd-Deriv 1.64312027e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.96500,14.00495] at 1204 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CeEr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CeEr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CeEr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CeEr.dat") ==> Suspected discontinuity encountered at r=1.98500170e+00 (|T^5| = 1.00568873e+00) ----------------------------------------------------------------------------------------------------- DIMER Ce--Es ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.69000419e+00 -1.26215361e+00 34 68 none Cutoff separation: 1.31497000e+01 -4.85989287e-14 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -4.85989287e-14 yes 1st-Deriv 5.62672652e-04 ** NO ** 2nd-Deriv -2.99402975e-04 ** NO ** 3rd-Deriv 1.82026454e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.84500,13.14970] at 1131 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CeEs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CeEs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CeEs.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CeEs.dat") ==> Suspected discontinuity encountered at r=1.86500209e+00 (|T^5| = 1.52778313e+00) ==> Suspected discontinuity encountered at r=1.87500209e+00 (|T^5| = 1.32896575e+00) ==> Suspected discontinuity encountered at r=1.88500209e+00 (|T^5| = 1.21783424e+00) ==> Suspected discontinuity encountered at r=1.89500209e+00 (|T^5| = 1.09164133e+00) ----------------------------------------------------------------------------------------------------- DIMER Ce--Eu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.02000241e+00 -1.05012722e+00 34 69 none Cutoff separation: 1.43256500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 4.29727117e-04 ** NO ** 2nd-Deriv -2.09892437e-04 ** NO ** 3rd-Deriv 1.17110691e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [2.01000,14.32565] at 1232 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CeEu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CeEu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CeEu.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CeEu.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ce--F ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.60999926e+00 -2.02960283e+00 32 64 none Cutoff separation: 9.30099999e+00 -8.65391613e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -8.65391613e-12 yes 1st-Deriv 1.27920225e-03 ** NO ** 2nd-Deriv -9.62333762e-04 ** NO ** 3rd-Deriv 8.27161533e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.30500,9.30100] at 800 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CeF.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CeF.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CeF.dat") ==> Suspected discontinuity encountered at r=1.32499963e+00 (|T^5| = 2.41519623e+00) ==> Suspected discontinuity encountered at r=1.33499963e+00 (|T^5| = 2.09456236e+00) ==> Suspected discontinuity encountered at r=1.34499963e+00 (|T^5| = 1.81840793e+00) ==> Suspected discontinuity encountered at r=1.35499963e+00 (|T^5| = 1.58037453e+00) ==> Suspected discontinuity encountered at r=1.36499963e+00 (|T^5| = 1.37481432e+00) ==> Suspected discontinuity encountered at r=1.37499963e+00 (|T^5| = 1.19729536e+00) ==> Suspected discontinuity encountered at r=1.38499963e+00 (|T^5| = 1.04368382e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CeF.dat") ==> Suspected discontinuity encountered at r=1.32499963e+00 (|T^5| = 3.45278297e+01) ==> Suspected discontinuity encountered at r=1.33499963e+00 (|T^5| = 2.97202448e+01) ==> Suspected discontinuity encountered at r=1.34499963e+00 (|T^5| = 2.56187525e+01) ==> Suspected discontinuity encountered at r=1.35499963e+00 (|T^5| = 2.20947427e+01) ==> Suspected discontinuity encountered at r=1.36499963e+00 (|T^5| = 1.90741774e+01) ==> Suspected discontinuity encountered at r=1.37499963e+00 (|T^5| = 1.65065484e+01) ==> Suspected discontinuity encountered at r=1.38499963e+00 (|T^5| = 1.42742646e+01) ==> Suspected discontinuity encountered at r=1.39499963e+00 (|T^5| = 1.23709422e+01) ==> Suspected discontinuity encountered at r=1.40499963e+00 (|T^5| = 1.07244954e+01) ==> Suspected discontinuity encountered at r=1.41499963e+00 (|T^5| = 9.31785667e+00) ==> Suspected discontinuity encountered at r=1.42499963e+00 (|T^5| = 8.08027256e+00) ==> Suspected discontinuity encountered at r=1.43499963e+00 (|T^5| = 7.05699157e+00) ==> Suspected discontinuity encountered at r=1.44499963e+00 (|T^5| = 6.11065134e+00) ==> Suspected discontinuity encountered at r=1.45499963e+00 (|T^5| = 5.35172138e+00) ==> Suspected discontinuity encountered at r=1.46499963e+00 (|T^5| = 4.65381553e+00) ==> Suspected discontinuity encountered at r=1.47499963e+00 (|T^5| = 4.07033319e+00) ==> Suspected discontinuity encountered at r=1.48499963e+00 (|T^5| = 3.55380655e+00) ==> Suspected discontinuity encountered at r=1.49499963e+00 (|T^5| = 3.10463345e+00) ==> Suspected discontinuity encountered at r=1.50499963e+00 (|T^5| = 2.73048598e+00) ==> Suspected discontinuity encountered at r=1.51499963e+00 (|T^5| = 2.37889916e+00) ==> Suspected discontinuity encountered at r=1.52499963e+00 (|T^5| = 2.09508915e+00) ==> Suspected discontinuity encountered at r=1.53499963e+00 (|T^5| = 1.83330492e+00) ==> Suspected discontinuity encountered at r=1.54499963e+00 (|T^5| = 1.61427411e+00) ==> Suspected discontinuity encountered at r=1.55499963e+00 (|T^5| = 1.42002845e+00) ==> Suspected discontinuity encountered at r=1.56499963e+00 (|T^5| = 1.24400143e+00) ==> Suspected discontinuity encountered at r=1.57499963e+00 (|T^5| = 1.10296263e+00) ----------------------------------------------------------------------------------------------------- DIMER Ce--Fe ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.36000035e+00 -1.74301840e+00 33 66 none Cutoff separation: 1.19736950e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 8.53363013e-04 ** NO ** 2nd-Deriv -4.98687825e-04 ** NO ** 3rd-Deriv 3.32864222e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.68000,11.97370] at 1030 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CeFe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CeFe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CeFe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CeFe.dat") ==> Suspected discontinuity encountered at r=1.70000017e+00 (|T^5| = 4.25593666e+00) ==> Suspected discontinuity encountered at r=1.71000017e+00 (|T^5| = 3.85666401e+00) ==> Suspected discontinuity encountered at r=1.72000017e+00 (|T^5| = 3.31685607e+00) ==> Suspected discontinuity encountered at r=1.73000017e+00 (|T^5| = 3.01213091e+00) ==> Suspected discontinuity encountered at r=1.74000017e+00 (|T^5| = 2.70600837e+00) ==> Suspected discontinuity encountered at r=1.75000017e+00 (|T^5| = 2.38319270e+00) ==> Suspected discontinuity encountered at r=1.76000017e+00 (|T^5| = 2.13814263e+00) ==> Suspected discontinuity encountered at r=1.77000017e+00 (|T^5| = 1.91183039e+00) ==> Suspected discontinuity encountered at r=1.78000017e+00 (|T^5| = 1.69400745e+00) ==> Suspected discontinuity encountered at r=1.79000017e+00 (|T^5| = 1.53726387e+00) ==> Suspected discontinuity encountered at r=1.80000017e+00 (|T^5| = 1.35597728e+00) ==> Suspected discontinuity encountered at r=1.81000017e+00 (|T^5| = 1.22720717e+00) ==> Suspected discontinuity encountered at r=1.82000017e+00 (|T^5| = 1.08639343e+00) ==> Suspected discontinuity encountered at r=1.19400002e+01 (|T^5| = 4.11742367e+00) ----------------------------------------------------------------------------------------------------- DIMER Ce--Fl ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.47000163e+00 -1.40819860e+00 33 67 none Cutoff separation: 1.23657000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 6.67581418e-04 ** NO ** 2nd-Deriv -3.77757540e-04 ** NO ** 3rd-Deriv 2.44137895e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.73500,12.36570] at 1064 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CeFl.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CeFl.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CeFl.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CeFl.dat") ==> Suspected discontinuity encountered at r=1.75500081e+00 (|T^5| = 2.67256055e+00) ==> Suspected discontinuity encountered at r=1.76500081e+00 (|T^5| = 2.41809184e+00) ==> Suspected discontinuity encountered at r=1.77500081e+00 (|T^5| = 2.12666176e+00) ==> Suspected discontinuity encountered at r=1.78500081e+00 (|T^5| = 1.93711725e+00) ==> Suspected discontinuity encountered at r=1.79500081e+00 (|T^5| = 1.69715067e+00) ==> Suspected discontinuity encountered at r=1.80500081e+00 (|T^5| = 1.54814536e+00) ==> Suspected discontinuity encountered at r=1.81500081e+00 (|T^5| = 1.36268049e+00) ==> Suspected discontinuity encountered at r=1.82500081e+00 (|T^5| = 1.24821789e+00) ==> Suspected discontinuity encountered at r=1.83500081e+00 (|T^5| = 1.08533675e+00) ==> Suspected discontinuity encountered at r=1.84500081e+00 (|T^5| = 1.00853695e+00) ==> Suspected discontinuity encountered at r=1.23350008e+01 (|T^5| = 3.20584196e+00) ----------------------------------------------------------------------------------------------------- DIMER Ce--Fm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.71000085e+00 -1.30594176e+00 35 70 none Cutoff separation: 1.32209500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 5.79058471e-04 ** NO ** 2nd-Deriv -3.06469552e-04 ** NO ** 3rd-Deriv 1.85248588e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.85500,13.22095] at 1137 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CeFm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CeFm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CeFm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CeFm.dat") ==> Suspected discontinuity encountered at r=1.87500042e+00 (|T^5| = 1.48664711e+00) ==> Suspected discontinuity encountered at r=1.88500042e+00 (|T^5| = 1.34151767e+00) ==> Suspected discontinuity encountered at r=1.89500042e+00 (|T^5| = 1.20171065e+00) ==> Suspected discontinuity encountered at r=1.90500042e+00 (|T^5| = 1.07757617e+00) ----------------------------------------------------------------------------------------------------- DIMER Ce--Fr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.63999994e+00 -9.80735471e-01 37 74 none Cutoff separation: 1.65351000e+01 -7.45668718e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -7.45668718e-13 yes 1st-Deriv 3.47700494e-04 ** NO ** 2nd-Deriv -1.47134538e-04 ** NO ** 3rd-Deriv 7.11380627e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [2.32000,16.53510] at 1422 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CeFr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CeFr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CeFr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CeFr.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ce--Ga ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.26000021e+00 -1.65219283e+00 33 66 none Cutoff separation: 1.16173350e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 8.33708545e-04 ** NO ** 2nd-Deriv -5.02139575e-04 ** NO ** 3rd-Deriv 3.45537988e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.63000,11.61734] at 999 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CeGa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CeGa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CeGa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CeGa.dat") ==> Suspected discontinuity encountered at r=1.65000010e+00 (|T^5| = 5.10295510e+00) ==> Suspected discontinuity encountered at r=1.66000010e+00 (|T^5| = 4.52450114e+00) ==> Suspected discontinuity encountered at r=1.67000010e+00 (|T^5| = 4.01817699e+00) ==> Suspected discontinuity encountered at r=1.68000010e+00 (|T^5| = 3.56206500e+00) ==> Suspected discontinuity encountered at r=1.69000010e+00 (|T^5| = 3.15938828e+00) ==> Suspected discontinuity encountered at r=1.70000010e+00 (|T^5| = 2.81529169e+00) ==> Suspected discontinuity encountered at r=1.71000010e+00 (|T^5| = 2.54488084e+00) ==> Suspected discontinuity encountered at r=1.72000010e+00 (|T^5| = 2.16883486e+00) ==> Suspected discontinuity encountered at r=1.73000010e+00 (|T^5| = 2.01690106e+00) ==> Suspected discontinuity encountered at r=1.74000010e+00 (|T^5| = 1.75415979e+00) ==> Suspected discontinuity encountered at r=1.75000010e+00 (|T^5| = 1.59342544e+00) ==> Suspected discontinuity encountered at r=1.76000010e+00 (|T^5| = 1.40286434e+00) ==> Suspected discontinuity encountered at r=1.77000010e+00 (|T^5| = 1.25675368e+00) ==> Suspected discontinuity encountered at r=1.78000010e+00 (|T^5| = 1.12172027e+00) ==> Suspected discontinuity encountered at r=1.79000010e+00 (|T^5| = 1.01714418e+00) ----------------------------------------------------------------------------------------------------- DIMER Ce--Gd ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.00000014e+00 -2.32066926e+00 34 68 none Cutoff separation: 1.42544000e+01 -4.11136533e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -4.11136533e-12 yes 1st-Deriv 9.54385989e-04 ** NO ** 2nd-Deriv -4.68480224e-04 ** NO ** 3rd-Deriv 2.62746270e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [2.00000,14.25440] at 1226 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CeGd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CeGd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CeGd.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CeGd.dat") ==> Suspected discontinuity encountered at r=2.02000007e+00 (|T^5| = 1.56951900e+00) ==> Suspected discontinuity encountered at r=2.03000007e+00 (|T^5| = 1.32179907e+00) ==> Suspected discontinuity encountered at r=2.04000007e+00 (|T^5| = 1.16288704e+00) ==> Suspected discontinuity encountered at r=2.05000007e+00 (|T^5| = 1.16612127e+00) ----------------------------------------------------------------------------------------------------- DIMER Ce--Ge ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.24000354e+00 -2.63250053e+00 33 66 none Cutoff separation: 1.15460650e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.33658512e-03 ** NO ** 2nd-Deriv -8.10005320e-04 ** NO ** 3rd-Deriv 5.60678831e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.62000,11.54607] at 993 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CeGe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CeGe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CeGe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CeGe.dat") ==> Suspected discontinuity encountered at r=1.64000177e+00 (|T^5| = 8.50314726e+00) ==> Suspected discontinuity encountered at r=1.65000177e+00 (|T^5| = 7.58238842e+00) ==> Suspected discontinuity encountered at r=1.66000177e+00 (|T^5| = 6.68120189e+00) ==> Suspected discontinuity encountered at r=1.67000177e+00 (|T^5| = 5.94076177e+00) ==> Suspected discontinuity encountered at r=1.68000177e+00 (|T^5| = 5.27780134e+00) ==> Suspected discontinuity encountered at r=1.69000177e+00 (|T^5| = 4.68611649e+00) ==> Suspected discontinuity encountered at r=1.70000177e+00 (|T^5| = 4.14704935e+00) ==> Suspected discontinuity encountered at r=1.71000177e+00 (|T^5| = 3.78570851e+00) ==> Suspected discontinuity encountered at r=1.72000177e+00 (|T^5| = 3.19093599e+00) ==> Suspected discontinuity encountered at r=1.73000177e+00 (|T^5| = 2.99105359e+00) ==> Suspected discontinuity encountered at r=1.74000177e+00 (|T^5| = 2.60645651e+00) ==> Suspected discontinuity encountered at r=1.75000177e+00 (|T^5| = 2.34648848e+00) ==> Suspected discontinuity encountered at r=1.76000177e+00 (|T^5| = 2.07571960e+00) ==> Suspected discontinuity encountered at r=1.77000177e+00 (|T^5| = 1.86016154e+00) ==> Suspected discontinuity encountered at r=1.78000177e+00 (|T^5| = 1.68056022e+00) ==> Suspected discontinuity encountered at r=1.79000177e+00 (|T^5| = 1.46578709e+00) ==> Suspected discontinuity encountered at r=1.80000177e+00 (|T^5| = 1.34787782e+00) ==> Suspected discontinuity encountered at r=1.81000177e+00 (|T^5| = 1.18297415e+00) ==> Suspected discontinuity encountered at r=1.82000177e+00 (|T^5| = 1.07457839e+00) ----------------------------------------------------------------------------------------------------- DIMER Ce--H ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.35000169e+00 -3.38911118e+00 32 64 none Cutoff separation: 8.37446500e+00 -9.74840868e-14 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -9.74840868e-14 yes 1st-Deriv 2.37240441e-03 ** NO ** 2nd-Deriv -1.98220150e-03 ** NO ** 3rd-Deriv 1.89227820e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.17500,8.37446] at 720 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CeH.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CeH.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CeH.dat") ==> Suspected discontinuity encountered at r=1.19500085e+00 (|T^5| = 8.08962280e+00) ==> Suspected discontinuity encountered at r=1.20500085e+00 (|T^5| = 6.90858117e+00) ==> Suspected discontinuity encountered at r=1.21500085e+00 (|T^5| = 5.90773592e+00) ==> Suspected discontinuity encountered at r=1.22500085e+00 (|T^5| = 5.05818540e+00) ==> Suspected discontinuity encountered at r=1.23500085e+00 (|T^5| = 4.33637524e+00) ==> Suspected discontinuity encountered at r=1.24500085e+00 (|T^5| = 3.72208766e+00) ==> Suspected discontinuity encountered at r=1.25500085e+00 (|T^5| = 3.19874744e+00) ==> Suspected discontinuity encountered at r=1.26500085e+00 (|T^5| = 2.75225072e+00) ==> Suspected discontinuity encountered at r=1.27500085e+00 (|T^5| = 2.37089444e+00) ==> Suspected discontinuity encountered at r=1.28500085e+00 (|T^5| = 2.04473054e+00) ==> Suspected discontinuity encountered at r=1.29500085e+00 (|T^5| = 1.76546124e+00) ==> Suspected discontinuity encountered at r=1.30500085e+00 (|T^5| = 1.52604950e+00) ==> Suspected discontinuity encountered at r=1.31500085e+00 (|T^5| = 1.32054114e+00) ==> Suspected discontinuity encountered at r=1.32500085e+00 (|T^5| = 1.14399139e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CeH.dat") ==> Suspected discontinuity encountered at r=1.19500085e+00 (|T^5| = 1.28265935e+02) ==> Suspected discontinuity encountered at r=1.20500085e+00 (|T^5| = 1.08508147e+02) ==> Suspected discontinuity encountered at r=1.21500085e+00 (|T^5| = 9.21417757e+01) ==> Suspected discontinuity encountered at r=1.22500085e+00 (|T^5| = 7.81874149e+01) ==> Suspected discontinuity encountered at r=1.23500085e+00 (|T^5| = 6.65008095e+01) ==> Suspected discontinuity encountered at r=1.24500085e+00 (|T^5| = 5.66240434e+01) ==> Suspected discontinuity encountered at r=1.25500085e+00 (|T^5| = 4.82898952e+01) ==> Suspected discontinuity encountered at r=1.26500085e+00 (|T^5| = 4.12158918e+01) ==> Suspected discontinuity encountered at r=1.27500085e+00 (|T^5| = 3.52107371e+01) ==> Suspected discontinuity encountered at r=1.28500085e+00 (|T^5| = 3.01588384e+01) ==> Suspected discontinuity encountered at r=1.29500085e+00 (|T^5| = 2.58234082e+01) ==> Suspected discontinuity encountered at r=1.30500085e+00 (|T^5| = 2.21578704e+01) ==> Suspected discontinuity encountered at r=1.31500085e+00 (|T^5| = 1.90183864e+01) ==> Suspected discontinuity encountered at r=1.32500085e+00 (|T^5| = 1.63701876e+01) ==> Suspected discontinuity encountered at r=1.33500085e+00 (|T^5| = 1.40741770e+01) ==> Suspected discontinuity encountered at r=1.34500085e+00 (|T^5| = 1.21354524e+01) ==> Suspected discontinuity encountered at r=1.35500085e+00 (|T^5| = 1.04693175e+01) ==> Suspected discontinuity encountered at r=1.36500085e+00 (|T^5| = 9.03772774e+00) ==> Suspected discontinuity encountered at r=1.37500085e+00 (|T^5| = 7.81997962e+00) ==> Suspected discontinuity encountered at r=1.38500085e+00 (|T^5| = 6.75292808e+00) ==> Suspected discontinuity encountered at r=1.39500085e+00 (|T^5| = 5.87171978e+00) ==> Suspected discontinuity encountered at r=1.40500085e+00 (|T^5| = 5.07392392e+00) ==> Suspected discontinuity encountered at r=1.41500085e+00 (|T^5| = 4.41190256e+00) ==> Suspected discontinuity encountered at r=1.42500085e+00 (|T^5| = 3.83391929e+00) ==> Suspected discontinuity encountered at r=1.43500085e+00 (|T^5| = 3.33286350e+00) ==> Suspected discontinuity encountered at r=1.44500085e+00 (|T^5| = 2.90276773e+00) ==> Suspected discontinuity encountered at r=1.45500085e+00 (|T^5| = 2.52982531e+00) ==> Suspected discontinuity encountered at r=1.46500085e+00 (|T^5| = 2.20496480e+00) ==> Suspected discontinuity encountered at r=1.47500085e+00 (|T^5| = 1.92712223e+00) ==> Suspected discontinuity encountered at r=1.48500085e+00 (|T^5| = 1.68356648e+00) ==> Suspected discontinuity encountered at r=1.49500085e+00 (|T^5| = 1.47108425e+00) ==> Suspected discontinuity encountered at r=1.50500085e+00 (|T^5| = 1.28987966e+00) ==> Suspected discontinuity encountered at r=1.51500085e+00 (|T^5| = 1.12930007e+00) ----------------------------------------------------------------------------------------------------- DIMER Ce--He ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.32000166e+00 -4.91583850e-02 32 64 none Cutoff separation: 8.26755501e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.48562574e-05 ** NO ** 2nd-Deriv -2.95008049e-05 ** NO ** 3rd-Deriv 2.85048295e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.16000,8.26756] at 711 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CeHe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CeHe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CeHe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CeHe.dat") ==> Suspected discontinuity encountered at r=1.18000083e+00 (|T^5| = 2.05014781e+00) ==> Suspected discontinuity encountered at r=1.19000083e+00 (|T^5| = 1.73267665e+00) ==> Suspected discontinuity encountered at r=1.20000083e+00 (|T^5| = 1.46630639e+00) ==> Suspected discontinuity encountered at r=1.21000083e+00 (|T^5| = 1.24339782e+00) ==> Suspected discontinuity encountered at r=1.22000083e+00 (|T^5| = 1.05392004e+00) ----------------------------------------------------------------------------------------------------- DIMER Ce--Hf ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.79000434e+00 -2.93612347e+00 35 70 none Cutoff separation: 1.35060500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.27440479e-03 ** NO ** 2nd-Deriv -6.60233137e-04 ** NO ** 3rd-Deriv 3.90738866e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.89500,13.50605] at 1162 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CeHf.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CeHf.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CeHf.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CeHf.dat") ==> Suspected discontinuity encountered at r=1.91500217e+00 (|T^5| = 2.81830570e+00) ==> Suspected discontinuity encountered at r=1.92500217e+00 (|T^5| = 2.57778792e+00) ==> Suspected discontinuity encountered at r=1.93500217e+00 (|T^5| = 2.27778231e+00) ==> Suspected discontinuity encountered at r=1.94500217e+00 (|T^5| = 2.08443771e+00) ==> Suspected discontinuity encountered at r=1.95500217e+00 (|T^5| = 1.89633144e+00) ==> Suspected discontinuity encountered at r=1.96500217e+00 (|T^5| = 1.67067447e+00) ==> Suspected discontinuity encountered at r=1.97500217e+00 (|T^5| = 1.52042179e+00) ==> Suspected discontinuity encountered at r=1.98500217e+00 (|T^5| = 1.44802647e+00) ==> Suspected discontinuity encountered at r=1.99500217e+00 (|T^5| = 1.16673702e+00) ==> Suspected discontinuity encountered at r=2.00500217e+00 (|T^5| = 1.18702808e+00) ==> Suspected discontinuity encountered at r=2.01500217e+00 (|T^5| = 1.00849863e+00) ==> Suspected discontinuity encountered at r=1.34750022e+01 (|T^5| = 8.36834550e+00) ----------------------------------------------------------------------------------------------------- DIMER Ce--Hg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.36000035e+00 -3.41306047e-01 33 66 none Cutoff separation: 1.19736950e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.67099739e-04 ** NO ** 2nd-Deriv -9.76509299e-05 ** NO ** 3rd-Deriv 6.51763503e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.68000,11.97370] at 1030 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CeHg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CeHg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CeHg.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CeHg.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ce--Ho ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.96000121e+00 -1.33042672e+00 34 68 none Cutoff separation: 1.41118500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 5.52673256e-04 ** NO ** 2nd-Deriv -2.74036009e-04 ** NO ** 3rd-Deriv 1.55192782e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.98000,14.11185] at 1214 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CeHo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CeHo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CeHo.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CeHo.dat") ==> Suspected discontinuity encountered at r=1.40800006e+01 (|T^5| = 6.12924426e+00) ----------------------------------------------------------------------------------------------------- DIMER Ce--Hs ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.38000262e+00 -3.13692461e+00 33 66 none Cutoff separation: 1.20449650e+01 -1.35946549e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.35946549e-12 yes 1st-Deriv 1.52672515e-03 ** NO ** 2nd-Deriv -8.86893490e-04 ** NO ** 3rd-Deriv 5.88654087e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.69000,12.04496] at 1036 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CeHs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CeHs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CeHs.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CeHs.dat") ==> Suspected discontinuity encountered at r=1.71000131e+00 (|T^5| = 7.48561659e+00) ==> Suspected discontinuity encountered at r=1.72000131e+00 (|T^5| = 6.33674555e+00) ==> Suspected discontinuity encountered at r=1.73000131e+00 (|T^5| = 5.90141834e+00) ==> Suspected discontinuity encountered at r=1.74000131e+00 (|T^5| = 5.17590561e+00) ==> Suspected discontinuity encountered at r=1.75000131e+00 (|T^5| = 4.62826188e+00) ==> Suspected discontinuity encountered at r=1.76000131e+00 (|T^5| = 4.12448692e+00) ==> Suspected discontinuity encountered at r=1.77000131e+00 (|T^5| = 3.69303163e+00) ==> Suspected discontinuity encountered at r=1.78000131e+00 (|T^5| = 3.29413739e+00) ==> Suspected discontinuity encountered at r=1.79000131e+00 (|T^5| = 2.93276001e+00) ==> Suspected discontinuity encountered at r=1.80000131e+00 (|T^5| = 2.66443304e+00) ==> Suspected discontinuity encountered at r=1.81000131e+00 (|T^5| = 2.33094944e+00) ==> Suspected discontinuity encountered at r=1.82000131e+00 (|T^5| = 2.13073778e+00) ==> Suspected discontinuity encountered at r=1.83000131e+00 (|T^5| = 1.89214464e+00) ==> Suspected discontinuity encountered at r=1.84000131e+00 (|T^5| = 1.70294498e+00) ==> Suspected discontinuity encountered at r=1.85000131e+00 (|T^5| = 1.51740771e+00) ==> Suspected discontinuity encountered at r=1.86000131e+00 (|T^5| = 1.38335067e+00) ==> Suspected discontinuity encountered at r=1.87000131e+00 (|T^5| = 1.21322724e+00) ==> Suspected discontinuity encountered at r=1.88000131e+00 (|T^5| = 1.13002882e+00) ----------------------------------------------------------------------------------------------------- DIMER Ce--I ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.43000269e+00 -1.98711052e+00 33 66 none Cutoff separation: 1.22231450e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 9.53018415e-04 ** NO ** 2nd-Deriv -5.45558748e-04 ** NO ** 3rd-Deriv 3.56715806e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.71500,12.22315] at 1051 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CeI.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CeI.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CeI.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CeI.dat") ==> Suspected discontinuity encountered at r=1.73500134e+00 (|T^5| = 4.20304219e+00) ==> Suspected discontinuity encountered at r=1.74500134e+00 (|T^5| = 3.67455429e+00) ==> Suspected discontinuity encountered at r=1.75500134e+00 (|T^5| = 3.31642278e+00) ==> Suspected discontinuity encountered at r=1.76500134e+00 (|T^5| = 2.93794523e+00) ==> Suspected discontinuity encountered at r=1.77500134e+00 (|T^5| = 2.65021017e+00) ==> Suspected discontinuity encountered at r=1.78500134e+00 (|T^5| = 2.32775922e+00) ==> Suspected discontinuity encountered at r=1.79500134e+00 (|T^5| = 2.12551728e+00) ==> Suspected discontinuity encountered at r=1.80500134e+00 (|T^5| = 1.87525894e+00) ==> Suspected discontinuity encountered at r=1.81500134e+00 (|T^5| = 1.70413604e+00) ==> Suspected discontinuity encountered at r=1.82500134e+00 (|T^5| = 1.48114171e+00) ==> Suspected discontinuity encountered at r=1.83500134e+00 (|T^5| = 1.38791554e+00) ==> Suspected discontinuity encountered at r=1.84500134e+00 (|T^5| = 1.20130935e+00) ==> Suspected discontinuity encountered at r=1.85500134e+00 (|T^5| = 1.09347064e+00) ----------------------------------------------------------------------------------------------------- DIMER Ce--In ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.46000049e+00 -1.44259223e+00 33 66 none Cutoff separation: 1.23300500e+01 -3.50754321e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -3.50754321e-12 yes 1st-Deriv 6.85867211e-04 ** NO ** 2nd-Deriv -3.89216598e-04 ** NO ** 3rd-Deriv 2.52360140e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.73000,12.33005] at 1061 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CeIn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CeIn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CeIn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CeIn.dat") ==> Suspected discontinuity encountered at r=1.75000025e+00 (|T^5| = 2.77866133e+00) ==> Suspected discontinuity encountered at r=1.76000025e+00 (|T^5| = 2.55237656e+00) ==> Suspected discontinuity encountered at r=1.77000025e+00 (|T^5| = 2.21792944e+00) ==> Suspected discontinuity encountered at r=1.78000025e+00 (|T^5| = 2.01788270e+00) ==> Suspected discontinuity encountered at r=1.79000025e+00 (|T^5| = 1.79478806e+00) ==> Suspected discontinuity encountered at r=1.80000025e+00 (|T^5| = 1.59582831e+00) ==> Suspected discontinuity encountered at r=1.81000025e+00 (|T^5| = 1.45306368e+00) ==> Suspected discontinuity encountered at r=1.82000025e+00 (|T^5| = 1.27552410e+00) ==> Suspected discontinuity encountered at r=1.83000025e+00 (|T^5| = 1.15397982e+00) ==> Suspected discontinuity encountered at r=1.84000025e+00 (|T^5| = 1.04683343e+00) ----------------------------------------------------------------------------------------------------- DIMER Ce--Ir ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.44999935e+00 -3.08189852e+00 33 66 none Cutoff separation: 1.22944000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.46951556e-03 ** NO ** 2nd-Deriv -8.36377757e-04 ** NO ** 3rd-Deriv 5.43638265e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.72500,12.29440] at 1057 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CeIr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CeIr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CeIr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CeIr.dat") ==> Suspected discontinuity encountered at r=1.74499968e+00 (|T^5| = 6.13077697e+00) ==> Suspected discontinuity encountered at r=1.75499968e+00 (|T^5| = 5.53976901e+00) ==> Suspected discontinuity encountered at r=1.76499968e+00 (|T^5| = 4.85368453e+00) ==> Suspected discontinuity encountered at r=1.77499968e+00 (|T^5| = 4.39711718e+00) ==> Suspected discontinuity encountered at r=1.78499968e+00 (|T^5| = 3.93202042e+00) ==> Suspected discontinuity encountered at r=1.79499968e+00 (|T^5| = 3.45652296e+00) ==> Suspected discontinuity encountered at r=1.80499968e+00 (|T^5| = 3.18697042e+00) ==> Suspected discontinuity encountered at r=1.81499968e+00 (|T^5| = 2.77461990e+00) ==> Suspected discontinuity encountered at r=1.82499968e+00 (|T^5| = 2.52115199e+00) ==> Suspected discontinuity encountered at r=1.83499968e+00 (|T^5| = 2.26481773e+00) ==> Suspected discontinuity encountered at r=1.84499968e+00 (|T^5| = 2.01665529e+00) ==> Suspected discontinuity encountered at r=1.85499968e+00 (|T^5| = 1.80724518e+00) ==> Suspected discontinuity encountered at r=1.86499968e+00 (|T^5| = 1.65447290e+00) ==> Suspected discontinuity encountered at r=1.87499968e+00 (|T^5| = 1.45529784e+00) ==> Suspected discontinuity encountered at r=1.88499968e+00 (|T^5| = 1.31000109e+00) ==> Suspected discontinuity encountered at r=1.89499968e+00 (|T^5| = 1.20248312e+00) ==> Suspected discontinuity encountered at r=1.90499968e+00 (|T^5| = 1.06043973e+00) ----------------------------------------------------------------------------------------------------- DIMER Ce--K ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.07000248e+00 -1.18970574e+00 34 68 none Cutoff separation: 1.45038500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 4.80858933e-04 ** NO ** 2nd-Deriv -2.31986493e-04 ** NO ** 3rd-Deriv 1.27817735e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [2.03500,14.50385] at 1247 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CeK.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CeK.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CeK.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CeK.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ce--Kr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.20000460e+00 -2.10823155e-01 34 68 none Cutoff separation: 1.14035200e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.08378367e-04 ** NO ** 2nd-Deriv -6.65023241e-05 ** NO ** 3rd-Deriv 4.66048389e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.60000,11.40352] at 981 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CeKr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CeKr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CeKr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CeKr.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ce--La ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.11000142e+00 -2.53212553e+00 34 68 none Cutoff separation: 1.46464000e+01 -3.61844669e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -3.61844669e-12 yes 1st-Deriv 1.01347767e-03 ** NO ** 2nd-Deriv -4.84171747e-04 ** NO ** 3rd-Deriv 2.64279086e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [2.05500,14.64640] at 1260 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CeLa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CeLa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CeLa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CeLa.dat") ==> Suspected discontinuity encountered at r=2.07500071e+00 (|T^5| = 1.33685068e+00) ==> Suspected discontinuity encountered at r=2.08500071e+00 (|T^5| = 1.22243349e+00) ==> Suspected discontinuity encountered at r=2.10500071e+00 (|T^5| = 1.05147217e+00) ==> Suspected discontinuity encountered at r=1.46150007e+01 (|T^5| = 8.18043683e+00) ----------------------------------------------------------------------------------------------------- DIMER Ce--Li ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.32000141e+00 -1.64089063e+00 33 66 none Cutoff separation: 1.18311500e+01 -3.85989439e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -3.85989439e-12 yes 1st-Deriv 8.13043672e-04 ** NO ** 2nd-Deriv -4.80842740e-04 ** NO ** 3rd-Deriv 3.24915437e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.66000,11.83115] at 1018 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CeLi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CeLi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CeLi.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CeLi.dat") ==> Suspected discontinuity encountered at r=1.68000071e+00 (|T^5| = 4.39231753e+00) ==> Suspected discontinuity encountered at r=1.69000071e+00 (|T^5| = 3.91795949e+00) ==> Suspected discontinuity encountered at r=1.70000071e+00 (|T^5| = 3.46466901e+00) ==> Suspected discontinuity encountered at r=1.71000071e+00 (|T^5| = 3.16171471e+00) ==> Suspected discontinuity encountered at r=1.72000071e+00 (|T^5| = 2.67362074e+00) ==> Suspected discontinuity encountered at r=1.73000071e+00 (|T^5| = 2.48538167e+00) ==> Suspected discontinuity encountered at r=1.74000071e+00 (|T^5| = 2.19059944e+00) ==> Suspected discontinuity encountered at r=1.75000071e+00 (|T^5| = 1.94290166e+00) ==> Suspected discontinuity encountered at r=1.76000071e+00 (|T^5| = 1.75621818e+00) ==> Suspected discontinuity encountered at r=1.77000071e+00 (|T^5| = 1.53996213e+00) ==> Suspected discontinuity encountered at r=1.78000071e+00 (|T^5| = 1.39896336e+00) ==> Suspected discontinuity encountered at r=1.79000071e+00 (|T^5| = 1.23849962e+00) ==> Suspected discontinuity encountered at r=1.80000071e+00 (|T^5| = 1.11909780e+00) ==> Suspected discontinuity encountered at r=1.18000007e+01 (|T^5| = 6.74329283e+00) ----------------------------------------------------------------------------------------------------- DIMER Ce--Lr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.64999964e+00 -1.81893084e+00 34 68 none Cutoff separation: 1.30071500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 8.19768855e-04 ** NO ** 2nd-Deriv -4.40989320e-04 ** NO ** 3rd-Deriv 2.71021697e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.82500,13.00715] at 1119 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CeLr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CeLr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CeLr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CeLr.dat") ==> Suspected discontinuity encountered at r=1.84499982e+00 (|T^5| = 2.35063549e+00) ==> Suspected discontinuity encountered at r=1.85499982e+00 (|T^5| = 2.09626660e+00) ==> Suspected discontinuity encountered at r=1.86499982e+00 (|T^5| = 1.90057945e+00) ==> Suspected discontinuity encountered at r=1.87499982e+00 (|T^5| = 1.71429625e+00) ==> Suspected discontinuity encountered at r=1.88499982e+00 (|T^5| = 1.50572274e+00) ==> Suspected discontinuity encountered at r=1.89499982e+00 (|T^5| = 1.40148578e+00) ==> Suspected discontinuity encountered at r=1.90499982e+00 (|T^5| = 1.23514830e+00) ==> Suspected discontinuity encountered at r=1.91499982e+00 (|T^5| = 1.10510123e+00) ==> Suspected discontinuity encountered at r=1.92499982e+00 (|T^5| = 1.02742886e+00) ==> Suspected discontinuity encountered at r=1.29749998e+01 (|T^5| = 1.15123921e+01) ----------------------------------------------------------------------------------------------------- DIMER Ce--Lu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.91000113e+00 -1.91732142e+00 35 70 none Cutoff separation: 1.39336500e+01 -3.37885449e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -3.37885449e-12 yes 1st-Deriv 8.06668878e-04 ** NO ** 2nd-Deriv -4.05085364e-04 ** NO ** 3rd-Deriv 2.32421283e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.95500,13.93365] at 1198 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CeLu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CeLu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CeLu.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CeLu.dat") ==> Suspected discontinuity encountered at r=1.97500057e+00 (|T^5| = 1.46238645e+00) ==> Suspected discontinuity encountered at r=1.98500057e+00 (|T^5| = 1.31005988e+00) ==> Suspected discontinuity encountered at r=1.99500057e+00 (|T^5| = 1.17815651e+00) ==> Suspected discontinuity encountered at r=2.00500057e+00 (|T^5| = 1.08774896e+00) ----------------------------------------------------------------------------------------------------- DIMER Ce--Lv ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.79000432e+00 -2.09408081e+00 35 71 none Cutoff separation: 1.35060500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 9.08921663e-04 ** NO ** 2nd-Deriv -4.70891323e-04 ** NO ** 3rd-Deriv 2.78643928e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.89500,13.50605] at 1162 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CeLv.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CeLv.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CeLv.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CeLv.dat") ==> Suspected discontinuity encountered at r=1.91500216e+00 (|T^5| = 2.03744371e+00) ==> Suspected discontinuity encountered at r=1.92500216e+00 (|T^5| = 1.80979911e+00) ==> Suspected discontinuity encountered at r=1.93500216e+00 (|T^5| = 1.65439051e+00) ==> Suspected discontinuity encountered at r=1.94500216e+00 (|T^5| = 1.47253714e+00) ==> Suspected discontinuity encountered at r=1.95500216e+00 (|T^5| = 1.34446793e+00) ==> Suspected discontinuity encountered at r=1.96500216e+00 (|T^5| = 1.20736163e+00) ==> Suspected discontinuity encountered at r=1.97500216e+00 (|T^5| = 1.09152289e+00) ==> Suspected discontinuity encountered at r=1.34750022e+01 (|T^5| = 5.96844510e+00) ----------------------------------------------------------------------------------------------------- DIMER Ce--Mc ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.66000078e+00 -2.19123245e+00 34 68 none Cutoff separation: 1.30427500e+01 -4.93104212e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -4.93104212e-12 yes 1st-Deriv 9.84883095e-04 ** NO ** 2nd-Deriv -5.28362104e-04 ** NO ** 3rd-Deriv 3.23859563e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.83000,13.04275] at 1122 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CeMc.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CeMc.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CeMc.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CeMc.dat") ==> Suspected discontinuity encountered at r=1.85000039e+00 (|T^5| = 2.77893311e+00) ==> Suspected discontinuity encountered at r=1.86000039e+00 (|T^5| = 2.48851717e+00) ==> Suspected discontinuity encountered at r=1.87000039e+00 (|T^5| = 2.22287857e+00) ==> Suspected discontinuity encountered at r=1.88000039e+00 (|T^5| = 2.02281525e+00) ==> Suspected discontinuity encountered at r=1.89000039e+00 (|T^5| = 1.79755357e+00) ==> Suspected discontinuity encountered at r=1.90000039e+00 (|T^5| = 1.63296599e+00) ==> Suspected discontinuity encountered at r=1.91000039e+00 (|T^5| = 1.47684047e+00) ==> Suspected discontinuity encountered at r=1.92000039e+00 (|T^5| = 1.29384670e+00) ==> Suspected discontinuity encountered at r=1.93000039e+00 (|T^5| = 1.22007579e+00) ==> Suspected discontinuity encountered at r=1.94000039e+00 (|T^5| = 1.05305241e+00) ==> Suspected discontinuity encountered at r=1.30100004e+01 (|T^5| = 1.58013851e+01) ----------------------------------------------------------------------------------------------------- DIMER Ce--Md ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.77000206e+00 -1.09683186e+00 35 70 none Cutoff separation: 1.34347500e+01 -9.73457426e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -9.73457426e-13 yes 1st-Deriv 4.78603437e-04 ** NO ** 2nd-Deriv -2.49265614e-04 ** NO ** 3rd-Deriv 1.48329324e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.88500,13.43475] at 1155 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CeMd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CeMd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CeMd.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CeMd.dat") ==> Suspected discontinuity encountered at r=1.90500103e+00 (|T^5| = 1.08066365e+00) ==> Suspected discontinuity encountered at r=1.91500103e+00 (|T^5| = 1.01590542e+00) ----------------------------------------------------------------------------------------------------- DIMER Ce--Mg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.44999936e+00 -4.48953951e-01 33 66 none Cutoff separation: 1.22944000e+01 -5.79276156e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -5.79276156e-13 yes 1st-Deriv 2.14071012e-04 ** NO ** 2nd-Deriv -1.21833486e-04 ** NO ** 3rd-Deriv 7.92234183e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.72500,12.29440] at 1057 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CeMg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CeMg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CeMg.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CeMg.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ce--Mn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.43000269e+00 -1.24046407e+00 33 66 none Cutoff separation: 1.22231450e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 5.94926699e-04 ** NO ** 2nd-Deriv -3.40567884e-04 ** NO ** 3rd-Deriv 2.22681696e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.71500,12.22315] at 1051 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CeMn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CeMn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CeMn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CeMn.dat") ==> Suspected discontinuity encountered at r=1.73500134e+00 (|T^5| = 2.62062374e+00) ==> Suspected discontinuity encountered at r=1.74500134e+00 (|T^5| = 2.29615585e+00) ==> Suspected discontinuity encountered at r=1.75500134e+00 (|T^5| = 2.06992154e+00) ==> Suspected discontinuity encountered at r=1.76500134e+00 (|T^5| = 1.83290389e+00) ==> Suspected discontinuity encountered at r=1.77500134e+00 (|T^5| = 1.65565906e+00) ==> Suspected discontinuity encountered at r=1.78500134e+00 (|T^5| = 1.45194405e+00) ==> Suspected discontinuity encountered at r=1.79500134e+00 (|T^5| = 1.32883759e+00) ==> Suspected discontinuity encountered at r=1.80500134e+00 (|T^5| = 1.16797238e+00) ==> Suspected discontinuity encountered at r=1.81500134e+00 (|T^5| = 1.06566744e+00) ----------------------------------------------------------------------------------------------------- DIMER Ce--Mo ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.58000290e+00 -3.38801356e+00 33 66 none Cutoff separation: 1.27577000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.55679693e-03 ** NO ** 2nd-Deriv -8.53852125e-04 ** NO ** 3rd-Deriv 5.34896686e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.79000,12.75770] at 1097 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CeMo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CeMo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CeMo.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CeMo.dat") ==> Suspected discontinuity encountered at r=1.81000145e+00 (|T^5| = 5.04860604e+00) ==> Suspected discontinuity encountered at r=1.82000145e+00 (|T^5| = 4.56596100e+00) ==> Suspected discontinuity encountered at r=1.83000145e+00 (|T^5| = 4.08970322e+00) ==> Suspected discontinuity encountered at r=1.84000145e+00 (|T^5| = 3.65483852e+00) ==> Suspected discontinuity encountered at r=1.85000145e+00 (|T^5| = 3.28245773e+00) ==> Suspected discontinuity encountered at r=1.86000145e+00 (|T^5| = 2.97132797e+00) ==> Suspected discontinuity encountered at r=1.87000145e+00 (|T^5| = 2.62487588e+00) ==> Suspected discontinuity encountered at r=1.88000145e+00 (|T^5| = 2.38806633e+00) ==> Suspected discontinuity encountered at r=1.89000145e+00 (|T^5| = 2.17451638e+00) ==> Suspected discontinuity encountered at r=1.90000145e+00 (|T^5| = 1.88811728e+00) ==> Suspected discontinuity encountered at r=1.91000145e+00 (|T^5| = 1.76493534e+00) ==> Suspected discontinuity encountered at r=1.92000145e+00 (|T^5| = 1.55768234e+00) ==> Suspected discontinuity encountered at r=1.93000145e+00 (|T^5| = 1.41492539e+00) ==> Suspected discontinuity encountered at r=1.94000145e+00 (|T^5| = 1.26946148e+00) ==> Suspected discontinuity encountered at r=1.95000145e+00 (|T^5| = 1.14859792e+00) ==> Suspected discontinuity encountered at r=1.96000145e+00 (|T^5| = 1.04638882e+00) ----------------------------------------------------------------------------------------------------- DIMER Ce--Mt ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.33000255e+00 -2.92374566e+00 33 66 none Cutoff separation: 1.18667850e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.44433776e-03 ** NO ** 2nd-Deriv -8.51638374e-04 ** NO ** 3rd-Deriv 5.73617508e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.66500,11.86679] at 1021 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CeMt.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CeMt.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CeMt.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CeMt.dat") ==> Suspected discontinuity encountered at r=1.68500127e+00 (|T^5| = 7.65345195e+00) ==> Suspected discontinuity encountered at r=1.69500127e+00 (|T^5| = 6.81779308e+00) ==> Suspected discontinuity encountered at r=1.70500127e+00 (|T^5| = 6.14142890e+00) ==> Suspected discontinuity encountered at r=1.71500127e+00 (|T^5| = 5.29407527e+00) ==> Suspected discontinuity encountered at r=1.72500127e+00 (|T^5| = 4.85702799e+00) ==> Suspected discontinuity encountered at r=1.73500127e+00 (|T^5| = 4.23167606e+00) ==> Suspected discontinuity encountered at r=1.74500127e+00 (|T^5| = 3.86842817e+00) ==> Suspected discontinuity encountered at r=1.75500127e+00 (|T^5| = 3.37245543e+00) ==> Suspected discontinuity encountered at r=1.76500127e+00 (|T^5| = 3.05361861e+00) ==> Suspected discontinuity encountered at r=1.77500127e+00 (|T^5| = 2.71535030e+00) ==> Suspected discontinuity encountered at r=1.78500127e+00 (|T^5| = 2.42919566e+00) ==> Suspected discontinuity encountered at r=1.79500127e+00 (|T^5| = 2.16603007e+00) ==> Suspected discontinuity encountered at r=1.80500127e+00 (|T^5| = 1.95383936e+00) ==> Suspected discontinuity encountered at r=1.81500127e+00 (|T^5| = 1.72556599e+00) ==> Suspected discontinuity encountered at r=1.82500127e+00 (|T^5| = 1.57828183e+00) ==> Suspected discontinuity encountered at r=1.83500127e+00 (|T^5| = 1.38640186e+00) ==> Suspected discontinuity encountered at r=1.84500127e+00 (|T^5| = 1.25795019e+00) ==> Suspected discontinuity encountered at r=1.85500127e+00 (|T^5| = 1.13460533e+00) ==> Suspected discontinuity encountered at r=1.18350013e+01 (|T^5| = 1.85536633e+01) ----------------------------------------------------------------------------------------------------- DIMER Ce--N ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.75000396e+00 -5.00190918e+00 32 64 none Cutoff separation: 9.79990000e+00 -3.83318377e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -3.83318377e-13 yes 1st-Deriv 2.99211004e-03 ** NO ** 2nd-Deriv -2.13634833e-03 ** NO ** 3rd-Deriv 1.74278845e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.37500,9.79990] at 843 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CeN.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CeN.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CeN.dat") ==> Suspected discontinuity encountered at r=1.39500198e+00 (|T^5| = 4.20280715e+00) ==> Suspected discontinuity encountered at r=1.40500198e+00 (|T^5| = 3.67079823e+00) ==> Suspected discontinuity encountered at r=1.41500198e+00 (|T^5| = 3.20927029e+00) ==> Suspected discontinuity encountered at r=1.42500198e+00 (|T^5| = 2.80841838e+00) ==> Suspected discontinuity encountered at r=1.43500198e+00 (|T^5| = 2.45989456e+00) ==> Suspected discontinuity encountered at r=1.44500198e+00 (|T^5| = 2.15658232e+00) ==> Suspected discontinuity encountered at r=1.45500198e+00 (|T^5| = 1.89240563e+00) ==> Suspected discontinuity encountered at r=1.46500198e+00 (|T^5| = 1.66207974e+00) ==> Suspected discontinuity encountered at r=1.47500198e+00 (|T^5| = 1.46101956e+00) ==> Suspected discontinuity encountered at r=1.48500198e+00 (|T^5| = 1.28547163e+00) ==> Suspected discontinuity encountered at r=1.49500198e+00 (|T^5| = 1.13187798e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CeN.dat") ==> Suspected discontinuity encountered at r=1.39500198e+00 (|T^5| = 5.70186491e+01) ==> Suspected discontinuity encountered at r=1.40500198e+00 (|T^5| = 4.95962993e+01) ==> Suspected discontinuity encountered at r=1.41500198e+00 (|T^5| = 4.28893587e+01) ==> Suspected discontinuity encountered at r=1.42500198e+00 (|T^5| = 3.73860295e+01) ==> Suspected discontinuity encountered at r=1.43500198e+00 (|T^5| = 3.24723766e+01) ==> Suspected discontinuity encountered at r=1.44500198e+00 (|T^5| = 2.82495231e+01) ==> Suspected discontinuity encountered at r=1.45500198e+00 (|T^5| = 2.47091144e+01) ==> Suspected discontinuity encountered at r=1.46500198e+00 (|T^5| = 2.14323328e+01) ==> Suspected discontinuity encountered at r=1.47500198e+00 (|T^5| = 1.88227212e+01) ==> Suspected discontinuity encountered at r=1.48500198e+00 (|T^5| = 1.63684390e+01) ==> Suspected discontinuity encountered at r=1.49500198e+00 (|T^5| = 1.43737013e+01) ==> Suspected discontinuity encountered at r=1.50500198e+00 (|T^5| = 1.25426752e+01) ==> Suspected discontinuity encountered at r=1.51500198e+00 (|T^5| = 1.10290064e+01) ==> Suspected discontinuity encountered at r=1.52500198e+00 (|T^5| = 9.63063425e+00) ==> Suspected discontinuity encountered at r=1.53500198e+00 (|T^5| = 8.50053130e+00) ==> Suspected discontinuity encountered at r=1.54500198e+00 (|T^5| = 7.41197150e+00) ==> Suspected discontinuity encountered at r=1.55500198e+00 (|T^5| = 6.58134658e+00) ==> Suspected discontinuity encountered at r=1.56500198e+00 (|T^5| = 5.72607008e+00) ==> Suspected discontinuity encountered at r=1.57500198e+00 (|T^5| = 5.09902999e+00) ==> Suspected discontinuity encountered at r=1.58500198e+00 (|T^5| = 4.44857114e+00) ==> Suspected discontinuity encountered at r=1.59500198e+00 (|T^5| = 3.96334585e+00) ==> Suspected discontinuity encountered at r=1.60500198e+00 (|T^5| = 3.46424972e+00) ==> Suspected discontinuity encountered at r=1.61500198e+00 (|T^5| = 3.08328363e+00) ==> Suspected discontinuity encountered at r=1.62500198e+00 (|T^5| = 2.72276183e+00) ==> Suspected discontinuity encountered at r=1.63500198e+00 (|T^5| = 2.39462616e+00) ==> Suspected discontinuity encountered at r=1.64500198e+00 (|T^5| = 2.13910024e+00) ==> Suspected discontinuity encountered at r=1.65500198e+00 (|T^5| = 1.88311403e+00) ==> Suspected discontinuity encountered at r=1.66500198e+00 (|T^5| = 1.67639860e+00) ==> Suspected discontinuity encountered at r=1.67500198e+00 (|T^5| = 1.48084901e+00) ==> Suspected discontinuity encountered at r=1.68500198e+00 (|T^5| = 1.32363218e+00) ==> Suspected discontinuity encountered at r=1.69500198e+00 (|T^5| = 1.16240905e+00) ==> Suspected discontinuity encountered at r=1.70500198e+00 (|T^5| = 1.05757401e+00) ----------------------------------------------------------------------------------------------------- DIMER Ce--Na ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.69999971e+00 -1.37469926e+00 34 68 none Cutoff separation: 1.31853000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 6.11196633e-04 ** NO ** 2nd-Deriv -3.24351867e-04 ** NO ** 3rd-Deriv 1.96592575e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.85000,13.18530] at 1134 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CeNa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CeNa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CeNa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CeNa.dat") ==> Suspected discontinuity encountered at r=1.86999986e+00 (|T^5| = 1.61307424e+00) ==> Suspected discontinuity encountered at r=1.87999986e+00 (|T^5| = 1.43397099e+00) ==> Suspected discontinuity encountered at r=1.88999986e+00 (|T^5| = 1.29022470e+00) ==> Suspected discontinuity encountered at r=1.89999986e+00 (|T^5| = 1.15757905e+00) ==> Suspected discontinuity encountered at r=1.90999986e+00 (|T^5| = 1.06169718e+00) ----------------------------------------------------------------------------------------------------- DIMER Ce--Nb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.68000305e+00 -3.67952726e+00 34 68 none Cutoff separation: 1.31140500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.64481310e-03 ** NO ** 2nd-Deriv -8.77604146e-04 ** NO ** 3rd-Deriv 5.34892461e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.84000,13.11405] at 1128 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CeNb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CeNb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CeNb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CeNb.dat") ==> Suspected discontinuity encountered at r=1.86000152e+00 (|T^5| = 4.41259559e+00) ==> Suspected discontinuity encountered at r=1.87000152e+00 (|T^5| = 4.04897968e+00) ==> Suspected discontinuity encountered at r=1.88000152e+00 (|T^5| = 3.54977494e+00) ==> Suspected discontinuity encountered at r=1.89000152e+00 (|T^5| = 3.30688509e+00) ==> Suspected discontinuity encountered at r=1.90000152e+00 (|T^5| = 2.86029298e+00) ==> Suspected discontinuity encountered at r=1.91000152e+00 (|T^5| = 2.66697959e+00) ==> Suspected discontinuity encountered at r=1.92000152e+00 (|T^5| = 2.33678025e+00) ==> Suspected discontinuity encountered at r=1.93000152e+00 (|T^5| = 2.16707659e+00) ==> Suspected discontinuity encountered at r=1.94000152e+00 (|T^5| = 1.89979463e+00) ==> Suspected discontinuity encountered at r=1.95000152e+00 (|T^5| = 1.74411094e+00) ==> Suspected discontinuity encountered at r=1.96000152e+00 (|T^5| = 1.58014654e+00) ==> Suspected discontinuity encountered at r=1.97000152e+00 (|T^5| = 1.39005392e+00) ==> Suspected discontinuity encountered at r=1.98000152e+00 (|T^5| = 1.32059795e+00) ==> Suspected discontinuity encountered at r=1.99000152e+00 (|T^5| = 1.10557683e+00) ==> Suspected discontinuity encountered at r=2.00000152e+00 (|T^5| = 1.12001927e+00) ==> Suspected discontinuity encountered at r=1.30800015e+01 (|T^5| = 3.31422778e+00) ----------------------------------------------------------------------------------------------------- DIMER Ce--Nd ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.05000021e+00 -1.44994460e+00 34 68 none Cutoff separation: 1.44326000e+01 -3.10571165e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -3.10571165e-12 yes 1st-Deriv 5.88929097e-04 ** NO ** 2nd-Deriv -2.85518720e-04 ** NO ** 3rd-Deriv 1.58155485e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [2.02500,14.43260] at 1241 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CeNd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CeNd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CeNd.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CeNd.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ce--Ne ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.62000040e+00 -9.67214818e-02 32 64 none Cutoff separation: 9.33663500e+00 -1.92420719e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.92420719e-13 yes 1st-Deriv 6.07283912e-05 ** NO ** 2nd-Deriv -4.55111223e-05 ** NO ** 3rd-Deriv 3.89691924e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.31000,9.33663] at 803 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CeNe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CeNe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CeNe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CeNe.dat") ==> Suspected discontinuity encountered at r=1.33000020e+00 (|T^5| = 1.60053278e+00) ==> Suspected discontinuity encountered at r=1.34000020e+00 (|T^5| = 1.37425791e+00) ==> Suspected discontinuity encountered at r=1.35000020e+00 (|T^5| = 1.18815013e+00) ==> Suspected discontinuity encountered at r=1.36000020e+00 (|T^5| = 1.02357836e+00) ----------------------------------------------------------------------------------------------------- DIMER Ce--Nh ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.39999928e+00 -1.15422641e+00 33 66 none Cutoff separation: 1.21162400e+01 -2.48694121e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.48694121e-12 yes 1st-Deriv 5.58447357e-04 ** NO ** 2nd-Deriv -3.22500597e-04 ** NO ** 3rd-Deriv 2.12792785e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.70000,12.11624] at 1042 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CeNh.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CeNh.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CeNh.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CeNh.dat") ==> Suspected discontinuity encountered at r=1.71999964e+00 (|T^5| = 2.51551410e+00) ==> Suspected discontinuity encountered at r=1.72999964e+00 (|T^5| = 2.32822220e+00) ==> Suspected discontinuity encountered at r=1.73999964e+00 (|T^5| = 2.03397468e+00) ==> Suspected discontinuity encountered at r=1.74999964e+00 (|T^5| = 1.84434075e+00) ==> Suspected discontinuity encountered at r=1.75999964e+00 (|T^5| = 1.61974014e+00) ==> Suspected discontinuity encountered at r=1.76999964e+00 (|T^5| = 1.45259509e+00) ==> Suspected discontinuity encountered at r=1.77999964e+00 (|T^5| = 1.31849420e+00) ==> Suspected discontinuity encountered at r=1.78999964e+00 (|T^5| = 1.14134582e+00) ==> Suspected discontinuity encountered at r=1.79999964e+00 (|T^5| = 1.06083738e+00) ----------------------------------------------------------------------------------------------------- DIMER Ce--Ni ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.28000247e+00 -2.30745632e+00 33 66 none Cutoff separation: 1.16886100e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.15726227e-03 ** NO ** 2nd-Deriv -6.92763775e-04 ** NO ** 3rd-Deriv 4.73816308e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.64000,11.68861] at 1005 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CeNi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CeNi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CeNi.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CeNi.dat") ==> Suspected discontinuity encountered at r=1.66000124e+00 (|T^5| = 6.80369650e+00) ==> Suspected discontinuity encountered at r=1.67000124e+00 (|T^5| = 6.04197710e+00) ==> Suspected discontinuity encountered at r=1.68000124e+00 (|T^5| = 5.33691609e+00) ==> Suspected discontinuity encountered at r=1.69000124e+00 (|T^5| = 4.77543954e+00) ==> Suspected discontinuity encountered at r=1.70000124e+00 (|T^5| = 4.20787750e+00) ==> Suspected discontinuity encountered at r=1.71000124e+00 (|T^5| = 3.85065288e+00) ==> Suspected discontinuity encountered at r=1.72000124e+00 (|T^5| = 3.22143233e+00) ==> Suspected discontinuity encountered at r=1.73000124e+00 (|T^5| = 3.06117310e+00) ==> Suspected discontinuity encountered at r=1.74000124e+00 (|T^5| = 2.64156947e+00) ==> Suspected discontinuity encountered at r=1.75000124e+00 (|T^5| = 2.36455209e+00) ==> Suspected discontinuity encountered at r=1.76000124e+00 (|T^5| = 2.13670428e+00) ==> Suspected discontinuity encountered at r=1.77000124e+00 (|T^5| = 1.86943591e+00) ==> Suspected discontinuity encountered at r=1.78000124e+00 (|T^5| = 1.71127045e+00) ==> Suspected discontinuity encountered at r=1.79000124e+00 (|T^5| = 1.49136901e+00) ==> Suspected discontinuity encountered at r=1.80000124e+00 (|T^5| = 1.36913474e+00) ==> Suspected discontinuity encountered at r=1.81000124e+00 (|T^5| = 1.20053709e+00) ==> Suspected discontinuity encountered at r=1.82000124e+00 (|T^5| = 1.08492045e+00) ----------------------------------------------------------------------------------------------------- DIMER Ce--No ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.79999986e+00 -5.48665300e-01 35 70 none Cutoff separation: 1.35417000e+01 -8.36308561e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -8.36308561e-13 yes 1st-Deriv 2.37514435e-04 ** NO ** 2nd-Deriv -1.22724981e-04 ** NO ** 3rd-Deriv 7.24526081e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.90000,13.54170] at 1165 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CeNo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CeNo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CeNo.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CeNo.dat") ==> Suspected discontinuity encountered at r=1.35099999e+01 (|T^5| = 2.52679368e+00) ----------------------------------------------------------------------------------------------------- DIMER Ce--Np ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.94000454e+00 -2.73547440e+00 34 69 none Cutoff separation: 1.40406000e+01 -4.09974181e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -4.09974181e-12 yes 1st-Deriv 1.14210670e-03 ** NO ** 2nd-Deriv -5.69163656e-04 ** NO ** 3rd-Deriv 3.24075154e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.97000,14.04060] at 1208 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CeNp.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CeNp.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CeNp.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CeNp.dat") ==> Suspected discontinuity encountered at r=1.99000227e+00 (|T^5| = 2.01179480e+00) ==> Suspected discontinuity encountered at r=2.00000227e+00 (|T^5| = 1.67845616e+00) ==> Suspected discontinuity encountered at r=2.01000227e+00 (|T^5| = 1.68425939e+00) ==> Suspected discontinuity encountered at r=2.02000227e+00 (|T^5| = 1.41089957e+00) ==> Suspected discontinuity encountered at r=2.03000227e+00 (|T^5| = 1.31152572e+00) ==> Suspected discontinuity encountered at r=2.04000227e+00 (|T^5| = 1.21801796e+00) ==> Suspected discontinuity encountered at r=2.05000227e+00 (|T^5| = 1.03894171e+00) ==> Suspected discontinuity encountered at r=2.06000227e+00 (|T^5| = 1.00508661e+00) ==> Suspected discontinuity encountered at r=1.40100023e+01 (|T^5| = 4.09988037e+00) ----------------------------------------------------------------------------------------------------- DIMER Ce--O ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.70000389e+00 -3.62625477e+00 32 64 none Cutoff separation: 9.62172499e+00 -1.91079006e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.91079006e-11 yes 1st-Deriv 2.20936477e-03 ** NO ** 2nd-Deriv -1.60668461e-03 ** NO ** 3rd-Deriv 1.33497129e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.35000,9.62172] at 828 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CeO.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CeO.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CeO.dat") ==> Suspected discontinuity encountered at r=1.37000194e+00 (|T^5| = 3.44331602e+00) ==> Suspected discontinuity encountered at r=1.38000194e+00 (|T^5| = 3.00010470e+00) ==> Suspected discontinuity encountered at r=1.39000194e+00 (|T^5| = 2.61659746e+00) ==> Suspected discontinuity encountered at r=1.40000194e+00 (|T^5| = 2.28423202e+00) ==> Suspected discontinuity encountered at r=1.41000194e+00 (|T^5| = 1.99614048e+00) ==> Suspected discontinuity encountered at r=1.42000194e+00 (|T^5| = 1.74591363e+00) ==> Suspected discontinuity encountered at r=1.43000194e+00 (|T^5| = 1.52856774e+00) ==> Suspected discontinuity encountered at r=1.44000194e+00 (|T^5| = 1.33948530e+00) ==> Suspected discontinuity encountered at r=1.45000194e+00 (|T^5| = 1.17485221e+00) ==> Suspected discontinuity encountered at r=1.46000194e+00 (|T^5| = 1.03136487e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CeO.dat") ==> Suspected discontinuity encountered at r=1.37000194e+00 (|T^5| = 4.76187608e+01) ==> Suspected discontinuity encountered at r=1.38000194e+00 (|T^5| = 4.11439309e+01) ==> Suspected discontinuity encountered at r=1.39000194e+00 (|T^5| = 3.57308165e+01) ==> Suspected discontinuity encountered at r=1.40000194e+00 (|T^5| = 3.08657498e+01) ==> Suspected discontinuity encountered at r=1.41000194e+00 (|T^5| = 2.68377034e+01) ==> Suspected discontinuity encountered at r=1.42000194e+00 (|T^5| = 2.33139434e+01) ==> Suspected discontinuity encountered at r=1.43000194e+00 (|T^5| = 2.02117536e+01) ==> Suspected discontinuity encountered at r=1.44000194e+00 (|T^5| = 1.76805838e+01) ==> Suspected discontinuity encountered at r=1.45000194e+00 (|T^5| = 1.53072231e+01) ==> Suspected discontinuity encountered at r=1.46000194e+00 (|T^5| = 1.34167769e+01) ==> Suspected discontinuity encountered at r=1.47000194e+00 (|T^5| = 1.16648959e+01) ==> Suspected discontinuity encountered at r=1.48000194e+00 (|T^5| = 1.02234818e+01) ==> Suspected discontinuity encountered at r=1.49000194e+00 (|T^5| = 8.90266564e+00) ==> Suspected discontinuity encountered at r=1.50000194e+00 (|T^5| = 7.82509474e+00) ==> Suspected discontinuity encountered at r=1.51000194e+00 (|T^5| = 6.82970347e+00) ==> Suspected discontinuity encountered at r=1.52000194e+00 (|T^5| = 5.99280810e+00) ==> Suspected discontinuity encountered at r=1.53000194e+00 (|T^5| = 5.27780134e+00) ==> Suspected discontinuity encountered at r=1.54000194e+00 (|T^5| = 4.59127181e+00) ==> Suspected discontinuity encountered at r=1.55000194e+00 (|T^5| = 4.08005574e+00) ==> Suspected discontinuity encountered at r=1.56000194e+00 (|T^5| = 3.56878994e+00) ==> Suspected discontinuity encountered at r=1.57000194e+00 (|T^5| = 3.13312108e+00) ==> Suspected discontinuity encountered at r=1.58000194e+00 (|T^5| = 2.77962260e+00) ==> Suspected discontinuity encountered at r=1.59000194e+00 (|T^5| = 2.43483012e+00) ==> Suspected discontinuity encountered at r=1.60000194e+00 (|T^5| = 2.16001522e+00) ==> Suspected discontinuity encountered at r=1.61000194e+00 (|T^5| = 1.89799565e+00) ==> Suspected discontinuity encountered at r=1.62000194e+00 (|T^5| = 1.68477847e+00) ==> Suspected discontinuity encountered at r=1.63000194e+00 (|T^5| = 1.48479146e+00) ==> Suspected discontinuity encountered at r=1.64000194e+00 (|T^5| = 1.31946421e+00) ==> Suspected discontinuity encountered at r=1.65000194e+00 (|T^5| = 1.16362649e+00) ==> Suspected discontinuity encountered at r=1.66000194e+00 (|T^5| = 1.03338460e+00) ==> Suspected discontinuity encountered at r=9.59000194e+00 (|T^5| = 3.46457412e+01) ----------------------------------------------------------------------------------------------------- DIMER Ce--Og ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.61000071e+00 -2.22782839e-01 33 66 none Cutoff separation: 1.28646000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.01518379e-04 ** NO ** 2nd-Deriv -5.52170355e-05 ** NO ** 3rd-Deriv 3.43024496e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.80500,12.86460] at 1106 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CeOg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CeOg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CeOg.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CeOg.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ce--Os ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.48000276e+00 -3.30660891e+00 33 66 none Cutoff separation: 1.24013500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.56304293e-03 ** NO ** 2nd-Deriv -8.81904645e-04 ** NO ** 3rd-Deriv 5.68392272e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.74000,12.40135] at 1067 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CeOs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CeOs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CeOs.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CeOs.dat") ==> Suspected discontinuity encountered at r=1.76000138e+00 (|T^5| = 6.14391337e+00) ==> Suspected discontinuity encountered at r=1.77000138e+00 (|T^5| = 5.61108621e+00) ==> Suspected discontinuity encountered at r=1.78000138e+00 (|T^5| = 4.83639952e+00) ==> Suspected discontinuity encountered at r=1.79000138e+00 (|T^5| = 4.46788276e+00) ==> Suspected discontinuity encountered at r=1.80000138e+00 (|T^5| = 3.89327938e+00) ==> Suspected discontinuity encountered at r=1.81000138e+00 (|T^5| = 3.57771478e+00) ==> Suspected discontinuity encountered at r=1.82000138e+00 (|T^5| = 3.13948849e+00) ==> Suspected discontinuity encountered at r=1.83000138e+00 (|T^5| = 2.83147053e+00) ==> Suspected discontinuity encountered at r=1.84000138e+00 (|T^5| = 2.54713513e+00) ==> Suspected discontinuity encountered at r=1.85000138e+00 (|T^5| = 2.30155610e+00) ==> Suspected discontinuity encountered at r=1.86000138e+00 (|T^5| = 2.02371570e+00) ==> Suspected discontinuity encountered at r=1.87000138e+00 (|T^5| = 1.85062683e+00) ==> Suspected discontinuity encountered at r=1.88000138e+00 (|T^5| = 1.65972278e+00) ==> Suspected discontinuity encountered at r=1.89000138e+00 (|T^5| = 1.49128829e+00) ==> Suspected discontinuity encountered at r=1.90000138e+00 (|T^5| = 1.33206907e+00) ==> Suspected discontinuity encountered at r=1.91000138e+00 (|T^5| = 1.21464504e+00) ==> Suspected discontinuity encountered at r=1.92000138e+00 (|T^5| = 1.07893881e+00) ==> Suspected discontinuity encountered at r=1.23700014e+01 (|T^5| = 1.44671552e+01) ----------------------------------------------------------------------------------------------------- DIMER Ce--P ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.10999999e+00 -3.59215181e+00 33 66 none Cutoff separation: 1.10827950e+01 -8.34883161e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -8.34883161e-12 yes 1st-Deriv 1.90005100e-03 ** NO ** 2nd-Deriv -1.19958799e-03 ** NO ** 3rd-Deriv 8.65320609e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.55500,11.08279] at 953 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CeP.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CeP.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CeP.dat") ==> Suspected discontinuity encountered at r=1.57500000e+00 (|T^5| = 1.32577225e+00) ==> Suspected discontinuity encountered at r=1.58500000e+00 (|T^5| = 1.17589176e+00) ==> Suspected discontinuity encountered at r=1.59500000e+00 (|T^5| = 1.04378766e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CeP.dat") ==> Suspected discontinuity encountered at r=1.57500000e+00 (|T^5| = 1.59717147e+01) ==> Suspected discontinuity encountered at r=1.58500000e+00 (|T^5| = 1.40259471e+01) ==> Suspected discontinuity encountered at r=1.59500000e+00 (|T^5| = 1.24524927e+01) ==> Suspected discontinuity encountered at r=1.60500000e+00 (|T^5| = 1.08926386e+01) ==> Suspected discontinuity encountered at r=1.61500000e+00 (|T^5| = 9.71849453e+00) ==> Suspected discontinuity encountered at r=1.62500000e+00 (|T^5| = 8.51630340e+00) ==> Suspected discontinuity encountered at r=1.63500000e+00 (|T^5| = 7.60527289e+00) ==> Suspected discontinuity encountered at r=1.64500000e+00 (|T^5| = 6.65694814e+00) ==> Suspected discontinuity encountered at r=1.65500000e+00 (|T^5| = 5.98258480e+00) ==> Suspected discontinuity encountered at r=1.66500000e+00 (|T^5| = 5.21997723e+00) ==> Suspected discontinuity encountered at r=1.67500000e+00 (|T^5| = 4.71109263e+00) ==> Suspected discontinuity encountered at r=1.68500000e+00 (|T^5| = 4.11919804e+00) ==> Suspected discontinuity encountered at r=1.69500000e+00 (|T^5| = 3.68669490e+00) ==> Suspected discontinuity encountered at r=1.70500000e+00 (|T^5| = 3.32001098e+00) ==> Suspected discontinuity encountered at r=1.71500000e+00 (|T^5| = 2.89215857e+00) ==> Suspected discontinuity encountered at r=1.72500000e+00 (|T^5| = 2.56729512e+00) ==> Suspected discontinuity encountered at r=1.73500000e+00 (|T^5| = 2.36329274e+00) ==> Suspected discontinuity encountered at r=1.74500000e+00 (|T^5| = 2.02042993e+00) ==> Suspected discontinuity encountered at r=1.75500000e+00 (|T^5| = 1.87631765e+00) ==> Suspected discontinuity encountered at r=1.76500000e+00 (|T^5| = 1.62881700e+00) ==> Suspected discontinuity encountered at r=1.77500000e+00 (|T^5| = 1.46773634e+00) ==> Suspected discontinuity encountered at r=1.78500000e+00 (|T^5| = 1.31995697e+00) ==> Suspected discontinuity encountered at r=1.79500000e+00 (|T^5| = 1.16977166e+00) ==> Suspected discontinuity encountered at r=1.80500000e+00 (|T^5| = 1.05278340e+00) ----------------------------------------------------------------------------------------------------- DIMER Ce--Pa ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.03999908e+00 -1.73201568e+00 35 70 none Cutoff separation: 1.43969500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 7.05243651e-04 ** NO ** 2nd-Deriv -3.42761068e-04 ** NO ** 3rd-Deriv 1.90269713e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [2.02000,14.39695] at 1238 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CePa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CePa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CePa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CePa.dat") ==> Suspected discontinuity encountered at r=2.03999954e+00 (|T^5| = 1.05242511e+00) ----------------------------------------------------------------------------------------------------- DIMER Ce--Pb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.49999943e+00 -1.48437166e+00 33 66 none Cutoff separation: 1.24726000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 6.97661483e-04 ** NO ** 2nd-Deriv -3.91393664e-04 ** NO ** 3rd-Deriv 2.50785652e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.75000,12.47260] at 1073 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CePb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CePb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CePb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CePb.dat") ==> Suspected discontinuity encountered at r=1.76999971e+00 (|T^5| = 2.64925007e+00) ==> Suspected discontinuity encountered at r=1.77999971e+00 (|T^5| = 2.36244875e+00) ==> Suspected discontinuity encountered at r=1.78999971e+00 (|T^5| = 2.13420804e+00) ==> Suspected discontinuity encountered at r=1.79999971e+00 (|T^5| = 1.88644072e+00) ==> Suspected discontinuity encountered at r=1.80999971e+00 (|T^5| = 1.69673964e+00) ==> Suspected discontinuity encountered at r=1.81999971e+00 (|T^5| = 1.53015598e+00) ==> Suspected discontinuity encountered at r=1.82999971e+00 (|T^5| = 1.35378106e+00) ==> Suspected discontinuity encountered at r=1.83999971e+00 (|T^5| = 1.22477195e+00) ==> Suspected discontinuity encountered at r=1.84999971e+00 (|T^5| = 1.10866740e+00) ==> Suspected discontinuity encountered at r=1.24399997e+01 (|T^5| = 1.23936595e+01) ----------------------------------------------------------------------------------------------------- DIMER Ce--Pd ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.43000269e+00 -1.87526686e+00 33 66 none Cutoff separation: 1.22231450e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 8.99378183e-04 ** NO ** 2nd-Deriv -5.14852208e-04 ** NO ** 3rd-Deriv 3.36638210e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.71500,12.22315] at 1051 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CePd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CePd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CePd.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CePd.dat") ==> Suspected discontinuity encountered at r=1.73500134e+00 (|T^5| = 3.96783360e+00) ==> Suspected discontinuity encountered at r=1.74500134e+00 (|T^5| = 3.46843832e+00) ==> Suspected discontinuity encountered at r=1.75500134e+00 (|T^5| = 3.13027362e+00) ==> Suspected discontinuity encountered at r=1.76500134e+00 (|T^5| = 2.77152165e+00) ==> Suspected discontinuity encountered at r=1.77500134e+00 (|T^5| = 2.50148439e+00) ==> Suspected discontinuity encountered at r=1.78500134e+00 (|T^5| = 2.19510964e+00) ==> Suspected discontinuity encountered at r=1.79500134e+00 (|T^5| = 2.01016497e+00) ==> Suspected discontinuity encountered at r=1.80500134e+00 (|T^5| = 1.76495482e+00) ==> Suspected discontinuity encountered at r=1.81500134e+00 (|T^5| = 1.61108507e+00) ==> Suspected discontinuity encountered at r=1.82500134e+00 (|T^5| = 1.39691385e+00) ==> Suspected discontinuity encountered at r=1.83500134e+00 (|T^5| = 1.30904769e+00) ==> Suspected discontinuity encountered at r=1.84500134e+00 (|T^5| = 1.13504055e+00) ==> Suspected discontinuity encountered at r=1.85500134e+00 (|T^5| = 1.03183278e+00) ----------------------------------------------------------------------------------------------------- DIMER Ce--Pm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.03000355e+00 -2.88344317e+00 35 70 none Cutoff separation: 1.43613000e+01 -6.37007331e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -6.37007331e-12 yes 1st-Deriv 1.17701242e-03 ** NO ** 2nd-Deriv -5.73460408e-04 ** NO ** 3rd-Deriv 3.19230163e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [2.01500,14.36130] at 1235 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CePm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CePm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CePm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CePm.dat") ==> Suspected discontinuity encountered at r=2.03500177e+00 (|T^5| = 1.67378363e+00) ==> Suspected discontinuity encountered at r=2.04500177e+00 (|T^5| = 1.60293139e+00) ==> Suspected discontinuity encountered at r=2.05500177e+00 (|T^5| = 1.42489192e+00) ==> Suspected discontinuity encountered at r=2.06500177e+00 (|T^5| = 1.24859515e+00) ==> Suspected discontinuity encountered at r=2.07500177e+00 (|T^5| = 1.24782211e+00) ==> Suspected discontinuity encountered at r=2.09500177e+00 (|T^5| = 1.03535024e+00) ----------------------------------------------------------------------------------------------------- DIMER Ce--Po ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.44000382e+00 -2.20735498e+00 33 66 none Cutoff separation: 1.22587850e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.05556967e-03 ** NO ** 2nd-Deriv -6.02521260e-04 ** NO ** 3rd-Deriv 3.92781803e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.72000,12.25879] at 1054 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CePo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CePo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CePo.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CePo.dat") ==> Suspected discontinuity encountered at r=1.74000191e+00 (|T^5| = 4.52291689e+00) ==> Suspected discontinuity encountered at r=1.75000191e+00 (|T^5| = 4.01661420e+00) ==> Suspected discontinuity encountered at r=1.76000191e+00 (|T^5| = 3.56851207e+00) ==> Suspected discontinuity encountered at r=1.77000191e+00 (|T^5| = 3.21931660e+00) ==> Suspected discontinuity encountered at r=1.78000191e+00 (|T^5| = 2.87393564e+00) ==> Suspected discontinuity encountered at r=1.79000191e+00 (|T^5| = 2.54232517e+00) ==> Suspected discontinuity encountered at r=1.80000191e+00 (|T^5| = 2.29243182e+00) ==> Suspected discontinuity encountered at r=1.81000191e+00 (|T^5| = 2.06516561e+00) ==> Suspected discontinuity encountered at r=1.82000191e+00 (|T^5| = 1.82668479e+00) ==> Suspected discontinuity encountered at r=1.83000191e+00 (|T^5| = 1.65502428e+00) ==> Suspected discontinuity encountered at r=1.84000191e+00 (|T^5| = 1.47065882e+00) ==> Suspected discontinuity encountered at r=1.85000191e+00 (|T^5| = 1.32969168e+00) ==> Suspected discontinuity encountered at r=1.86000191e+00 (|T^5| = 1.19309482e+00) ==> Suspected discontinuity encountered at r=1.87000191e+00 (|T^5| = 1.06531187e+00) ----------------------------------------------------------------------------------------------------- DIMER Ce--Pr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.07000248e+00 -1.82570482e+00 34 69 none Cutoff separation: 1.45038500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 7.37918997e-04 ** NO ** 2nd-Deriv -3.56003038e-04 ** NO ** 3rd-Deriv 1.96147204e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [2.03500,14.50385] at 1247 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CePr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CePr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CePr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CePr.dat") ==> Suspected discontinuity encountered at r=2.05500124e+00 (|T^5| = 1.00071024e+00) ----------------------------------------------------------------------------------------------------- DIMER Ce--Pt ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.39999928e+00 -2.83805525e+00 33 67 none Cutoff separation: 1.21162400e+01 -3.86424443e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -3.86424443e-12 yes 1st-Deriv 1.37313134e-03 ** NO ** 2nd-Deriv -7.92976581e-04 ** NO ** 3rd-Deriv 5.23222899e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.70000,12.11624] at 1042 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CePt.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CePt.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CePt.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CePt.dat") ==> Suspected discontinuity encountered at r=1.71999964e+00 (|T^5| = 6.20890043e+00) ==> Suspected discontinuity encountered at r=1.72999964e+00 (|T^5| = 5.68641608e+00) ==> Suspected discontinuity encountered at r=1.73999964e+00 (|T^5| = 5.04834110e+00) ==> Suspected discontinuity encountered at r=1.74999964e+00 (|T^5| = 4.48703954e+00) ==> Suspected discontinuity encountered at r=1.75999964e+00 (|T^5| = 4.00836514e+00) ==> Suspected discontinuity encountered at r=1.76999964e+00 (|T^5| = 3.59520800e+00) ==> Suspected discontinuity encountered at r=1.77999964e+00 (|T^5| = 3.17588942e+00) ==> Suspected discontinuity encountered at r=1.78999964e+00 (|T^5| = 2.87475739e+00) ==> Suspected discontinuity encountered at r=1.79999964e+00 (|T^5| = 2.56345842e+00) ==> Suspected discontinuity encountered at r=1.80999964e+00 (|T^5| = 2.28588002e+00) ==> Suspected discontinuity encountered at r=1.81999964e+00 (|T^5| = 2.04731777e+00) ==> Suspected discontinuity encountered at r=1.82999964e+00 (|T^5| = 1.85962458e+00) ==> Suspected discontinuity encountered at r=1.83999964e+00 (|T^5| = 1.63217136e+00) ==> Suspected discontinuity encountered at r=1.84999964e+00 (|T^5| = 1.49393731e+00) ==> Suspected discontinuity encountered at r=1.85999964e+00 (|T^5| = 1.32464996e+00) ==> Suspected discontinuity encountered at r=1.86999964e+00 (|T^5| = 1.20158295e+00) ==> Suspected discontinuity encountered at r=1.87999964e+00 (|T^5| = 1.06619870e+00) ----------------------------------------------------------------------------------------------------- DIMER Ce--Pu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.91000113e+00 -1.09683186e+00 35 71 none Cutoff separation: 1.39336500e+01 -1.93292322e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.93292322e-12 yes 1st-Deriv 4.61466774e-04 ** NO ** 2nd-Deriv -2.31735029e-04 ** NO ** 3rd-Deriv 1.32960007e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.95500,13.93365] at 1198 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CePu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CePu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CePu.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CePu.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ce--Ra ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.25000050e+00 -2.09433987e+00 34 69 none Cutoff separation: 1.51453000e+01 -3.91626098e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -3.91626098e-12 yes 1st-Deriv 8.10642262e-04 ** NO ** 2nd-Deriv -3.74513528e-04 ** NO ** 3rd-Deriv 1.97689618e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [2.12500,15.14530] at 1303 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CeRa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CeRa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CeRa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CeRa.dat") ==> Suspected discontinuity encountered at r=1.51150003e+01 (|T^5| = 1.34414935e+00) ----------------------------------------------------------------------------------------------------- DIMER Ce--Rb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.23999937e+00 -1.09596063e+00 34 68 none Cutoff separation: 1.51096500e+01 -1.28373896e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.28373896e-12 yes 1st-Deriv 4.25208783e-04 ** NO ** 2nd-Deriv -1.96908276e-04 ** NO ** 3rd-Deriv 1.04184665e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [2.12000,15.10965] at 1299 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CeRb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CeRb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CeRb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CeRb.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ce--Re ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.54999950e+00 -3.37425186e+00 33 66 none Cutoff separation: 1.26508000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.56355976e-03 ** NO ** 2nd-Deriv -8.64822981e-04 ** NO ** 3rd-Deriv 5.46305764e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.77500,12.65080] at 1088 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CeRe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CeRe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CeRe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CeRe.dat") ==> Suspected discontinuity encountered at r=1.79499975e+00 (|T^5| = 5.45158526e+00) ==> Suspected discontinuity encountered at r=1.80499975e+00 (|T^5| = 4.80517244e+00) ==> Suspected discontinuity encountered at r=1.81499975e+00 (|T^5| = 4.33381391e+00) ==> Suspected discontinuity encountered at r=1.82499975e+00 (|T^5| = 3.89632940e+00) ==> Suspected discontinuity encountered at r=1.83499975e+00 (|T^5| = 3.46065228e+00) ==> Suspected discontinuity encountered at r=1.84499975e+00 (|T^5| = 3.14706496e+00) ==> Suspected discontinuity encountered at r=1.85499975e+00 (|T^5| = 2.76730989e+00) ==> Suspected discontinuity encountered at r=1.86499975e+00 (|T^5| = 2.56094081e+00) ==> Suspected discontinuity encountered at r=1.87499975e+00 (|T^5| = 2.23217365e+00) ==> Suspected discontinuity encountered at r=1.88499975e+00 (|T^5| = 2.03543598e+00) ==> Suspected discontinuity encountered at r=1.89499975e+00 (|T^5| = 1.85343971e+00) ==> Suspected discontinuity encountered at r=1.90499975e+00 (|T^5| = 1.63928169e+00) ==> Suspected discontinuity encountered at r=1.91499975e+00 (|T^5| = 1.47126672e+00) ==> Suspected discontinuity encountered at r=1.92499975e+00 (|T^5| = 1.35041563e+00) ==> Suspected discontinuity encountered at r=1.93499975e+00 (|T^5| = 1.21218788e+00) ==> Suspected discontinuity encountered at r=1.94499975e+00 (|T^5| = 1.07778931e+00) ----------------------------------------------------------------------------------------------------- DIMER Ce--Rf ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.61000071e+00 -2.78545131e+00 33 66 none Cutoff separation: 1.28646000e+01 -2.63650690e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.63650690e-12 yes 1st-Deriv 1.26928350e-03 ** NO ** 2nd-Deriv -6.90364574e-04 ** NO ** 3rd-Deriv 4.29018921e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.80500,12.86460] at 1106 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CeRf.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CeRf.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CeRf.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CeRf.dat") ==> Suspected discontinuity encountered at r=1.82500035e+00 (|T^5| = 3.92730067e+00) ==> Suspected discontinuity encountered at r=1.83500035e+00 (|T^5| = 3.49877438e+00) ==> Suspected discontinuity encountered at r=1.84500035e+00 (|T^5| = 3.17805318e+00) ==> Suspected discontinuity encountered at r=1.85500035e+00 (|T^5| = 2.80675897e+00) ==> Suspected discontinuity encountered at r=1.86500035e+00 (|T^5| = 2.54706491e+00) ==> Suspected discontinuity encountered at r=1.87500035e+00 (|T^5| = 2.29052954e+00) ==> Suspected discontinuity encountered at r=1.88500035e+00 (|T^5| = 2.04947058e+00) ==> Suspected discontinuity encountered at r=1.89500035e+00 (|T^5| = 1.85533872e+00) ==> Suspected discontinuity encountered at r=1.90500035e+00 (|T^5| = 1.65518592e+00) ==> Suspected discontinuity encountered at r=1.91500035e+00 (|T^5| = 1.50101547e+00) ==> Suspected discontinuity encountered at r=1.92500035e+00 (|T^5| = 1.35992589e+00) ==> Suspected discontinuity encountered at r=1.93500035e+00 (|T^5| = 1.20949750e+00) ==> Suspected discontinuity encountered at r=1.94500035e+00 (|T^5| = 1.09806928e+00) ==> Suspected discontinuity encountered at r=1.95500035e+00 (|T^5| = 1.00561390e+00) ----------------------------------------------------------------------------------------------------- DIMER Ce--Rg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.24999906e+00 -2.30717841e+00 33 66 none Cutoff separation: 1.15817000e+01 -6.15661385e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -6.15661385e-12 yes 1st-Deriv 1.16779811e-03 ** NO ** 2nd-Deriv -7.05523702e-04 ** NO ** 3rd-Deriv 4.87005145e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.62500,11.58170] at 996 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CeRg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CeRg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CeRg.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CeRg.dat") ==> Suspected discontinuity encountered at r=1.64499953e+00 (|T^5| = 7.28791102e+00) ==> Suspected discontinuity encountered at r=1.65499953e+00 (|T^5| = 6.46672993e+00) ==> Suspected discontinuity encountered at r=1.66499953e+00 (|T^5| = 5.75877309e+00) ==> Suspected discontinuity encountered at r=1.67499953e+00 (|T^5| = 5.05853230e+00) ==> Suspected discontinuity encountered at r=1.68499953e+00 (|T^5| = 4.54370800e+00) ==> Suspected discontinuity encountered at r=1.69499953e+00 (|T^5| = 3.99392183e+00) ==> Suspected discontinuity encountered at r=1.70499953e+00 (|T^5| = 3.61346794e+00) ==> Suspected discontinuity encountered at r=1.71499953e+00 (|T^5| = 3.16343360e+00) ==> Suspected discontinuity encountered at r=1.72499953e+00 (|T^5| = 2.80776490e+00) ==> Suspected discontinuity encountered at r=1.73499953e+00 (|T^5| = 2.53314860e+00) ==> Suspected discontinuity encountered at r=1.74499953e+00 (|T^5| = 2.25573921e+00) ==> Suspected discontinuity encountered at r=1.75499953e+00 (|T^5| = 2.00093676e+00) ==> Suspected discontinuity encountered at r=1.76499953e+00 (|T^5| = 1.79961763e+00) ==> Suspected discontinuity encountered at r=1.77499953e+00 (|T^5| = 1.59315232e+00) ==> Suspected discontinuity encountered at r=1.78499953e+00 (|T^5| = 1.43439870e+00) ==> Suspected discontinuity encountered at r=1.79499953e+00 (|T^5| = 1.27881015e+00) ==> Suspected discontinuity encountered at r=1.80499953e+00 (|T^5| = 1.14753992e+00) ==> Suspected discontinuity encountered at r=1.81499953e+00 (|T^5| = 1.02537666e+00) ----------------------------------------------------------------------------------------------------- DIMER Ce--Rh ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.46000049e+00 -2.48416632e+00 33 66 none Cutoff separation: 1.23300500e+01 -6.04004390e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -6.04004390e-12 yes 1st-Deriv 1.18107403e-03 ** NO ** 2nd-Deriv -6.70237052e-04 ** NO ** 3rd-Deriv 4.34568095e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.73000,12.33005] at 1061 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CeRh.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CeRh.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CeRh.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CeRh.dat") ==> Suspected discontinuity encountered at r=1.75000025e+00 (|T^5| = 4.78989402e+00) ==> Suspected discontinuity encountered at r=1.76000025e+00 (|T^5| = 4.38731609e+00) ==> Suspected discontinuity encountered at r=1.77000025e+00 (|T^5| = 3.82769155e+00) ==> Suspected discontinuity encountered at r=1.78000025e+00 (|T^5| = 3.46954457e+00) ==> Suspected discontinuity encountered at r=1.79000025e+00 (|T^5| = 3.09210446e+00) ==> Suspected discontinuity encountered at r=1.80000025e+00 (|T^5| = 2.74903218e+00) ==> Suspected discontinuity encountered at r=1.81000025e+00 (|T^5| = 2.50043653e+00) ==> Suspected discontinuity encountered at r=1.82000025e+00 (|T^5| = 2.19800876e+00) ==> Suspected discontinuity encountered at r=1.83000025e+00 (|T^5| = 1.98524649e+00) ==> Suspected discontinuity encountered at r=1.84000025e+00 (|T^5| = 1.80507173e+00) ==> Suspected discontinuity encountered at r=1.85000025e+00 (|T^5| = 1.58185341e+00) ==> Suspected discontinuity encountered at r=1.86000025e+00 (|T^5| = 1.43593539e+00) ==> Suspected discontinuity encountered at r=1.87000025e+00 (|T^5| = 1.30199961e+00) ==> Suspected discontinuity encountered at r=1.88000025e+00 (|T^5| = 1.15465693e+00) ==> Suspected discontinuity encountered at r=1.89000025e+00 (|T^5| = 1.04626172e+00) ----------------------------------------------------------------------------------------------------- DIMER Ce--Rn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.54000397e+00 -2.34833610e-01 33 66 none Cutoff separation: 1.26151500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.09126211e-04 ** NO ** 2nd-Deriv -6.05283783e-05 ** NO ** 3rd-Deriv 3.83471173e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.77000,12.61515] at 1085 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CeRn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CeRn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CeRn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CeRn.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ce--Ru ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.49999943e+00 -2.24319803e+00 33 66 none Cutoff separation: 1.24726000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.05431336e-03 ** NO ** 2nd-Deriv -5.91478214e-04 ** NO ** 3rd-Deriv 3.78989909e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.75000,12.47260] at 1073 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CeRu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CeRu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CeRu.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CeRu.dat") ==> Suspected discontinuity encountered at r=1.76999971e+00 (|T^5| = 4.01083374e+00) ==> Suspected discontinuity encountered at r=1.77999971e+00 (|T^5| = 3.56704792e+00) ==> Suspected discontinuity encountered at r=1.78999971e+00 (|T^5| = 3.22667109e+00) ==> Suspected discontinuity encountered at r=1.79999971e+00 (|T^5| = 2.84669253e+00) ==> Suspected discontinuity encountered at r=1.80999971e+00 (|T^5| = 2.57159584e+00) ==> Suspected discontinuity encountered at r=1.81999971e+00 (|T^5| = 2.30527869e+00) ==> Suspected discontinuity encountered at r=1.82999971e+00 (|T^5| = 2.04991649e+00) ==> Suspected discontinuity encountered at r=1.83999971e+00 (|T^5| = 1.84836427e+00) ==> Suspected discontinuity encountered at r=1.84999971e+00 (|T^5| = 1.67836525e+00) ==> Suspected discontinuity encountered at r=1.85999971e+00 (|T^5| = 1.46552636e+00) ==> Suspected discontinuity encountered at r=1.86999971e+00 (|T^5| = 1.34717187e+00) ==> Suspected discontinuity encountered at r=1.87999971e+00 (|T^5| = 1.20716622e+00) ==> Suspected discontinuity encountered at r=1.88999971e+00 (|T^5| = 1.07869237e+00) ==> Suspected discontinuity encountered at r=1.24399997e+01 (|T^5| = 1.87294284e+01) ----------------------------------------------------------------------------------------------------- DIMER Ce--S ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.09000332e+00 -3.34775405e+00 34 68 none Cutoff separation: 1.10115250e+01 -1.86160722e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.86160722e-12 yes 1st-Deriv 1.78224865e-03 ** NO ** 2nd-Deriv -1.13249678e-03 ** NO ** 3rd-Deriv 8.22211871e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.54500,11.01152] at 947 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CeS.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CeS.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CeS.dat") ==> Suspected discontinuity encountered at r=1.56500166e+00 (|T^5| = 1.29012551e+00) ==> Suspected discontinuity encountered at r=1.57500166e+00 (|T^5| = 1.14348707e+00) ==> Suspected discontinuity encountered at r=1.58500166e+00 (|T^5| = 1.01421271e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CeS.dat") ==> Suspected discontinuity encountered at r=1.56500166e+00 (|T^5| = 1.56236505e+01) ==> Suspected discontinuity encountered at r=1.57500166e+00 (|T^5| = 1.37843163e+01) ==> Suspected discontinuity encountered at r=1.58500166e+00 (|T^5| = 1.21023376e+01) ==> Suspected discontinuity encountered at r=1.59500166e+00 (|T^5| = 1.07141980e+01) ==> Suspected discontinuity encountered at r=1.60500166e+00 (|T^5| = 9.42747269e+00) ==> Suspected discontinuity encountered at r=1.61500166e+00 (|T^5| = 8.35044071e+00) ==> Suspected discontinuity encountered at r=1.62500166e+00 (|T^5| = 7.38303862e+00) ==> Suspected discontinuity encountered at r=1.63500166e+00 (|T^5| = 6.51581104e+00) ==> Suspected discontinuity encountered at r=1.64500166e+00 (|T^5| = 5.78576539e+00) ==> Suspected discontinuity encountered at r=1.65500166e+00 (|T^5| = 5.11888217e+00) ==> Suspected discontinuity encountered at r=1.66500166e+00 (|T^5| = 4.53361885e+00) ==> Suspected discontinuity encountered at r=1.67500166e+00 (|T^5| = 4.04770199e+00) ==> Suspected discontinuity encountered at r=1.68500166e+00 (|T^5| = 3.56101953e+00) ==> Suspected discontinuity encountered at r=1.69500166e+00 (|T^5| = 3.16246933e+00) ==> Suspected discontinuity encountered at r=1.70500166e+00 (|T^5| = 2.89392338e+00) ==> Suspected discontinuity encountered at r=1.71500166e+00 (|T^5| = 2.45740537e+00) ==> Suspected discontinuity encountered at r=1.72500166e+00 (|T^5| = 2.25834297e+00) ==> Suspected discontinuity encountered at r=1.73500166e+00 (|T^5| = 1.98335864e+00) ==> Suspected discontinuity encountered at r=1.74500166e+00 (|T^5| = 1.80023237e+00) ==> Suspected discontinuity encountered at r=1.75500166e+00 (|T^5| = 1.57437307e+00) ==> Suspected discontinuity encountered at r=1.76500166e+00 (|T^5| = 1.42821546e+00) ==> Suspected discontinuity encountered at r=1.77500166e+00 (|T^5| = 1.25749589e+00) ==> Suspected discontinuity encountered at r=1.78500166e+00 (|T^5| = 1.13961747e+00) ==> Suspected discontinuity encountered at r=1.79500166e+00 (|T^5| = 1.00981894e+00) ----------------------------------------------------------------------------------------------------- DIMER Ce--Sb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.43000269e+00 -2.81454008e+00 33 66 none Cutoff separation: 1.22231450e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.34985372e-03 ** NO ** 2nd-Deriv -7.72728515e-04 ** NO ** 3rd-Deriv 5.05251682e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.71500,12.22315] at 1051 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CeSb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CeSb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CeSb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CeSb.dat") ==> Suspected discontinuity encountered at r=1.73500134e+00 (|T^5| = 5.96399867e+00) ==> Suspected discontinuity encountered at r=1.74500134e+00 (|T^5| = 5.19853905e+00) ==> Suspected discontinuity encountered at r=1.75500134e+00 (|T^5| = 4.69868587e+00) ==> Suspected discontinuity encountered at r=1.76500134e+00 (|T^5| = 4.16146994e+00) ==> Suspected discontinuity encountered at r=1.77500134e+00 (|T^5| = 3.75456004e+00) ==> Suspected discontinuity encountered at r=1.78500134e+00 (|T^5| = 3.29377477e+00) ==> Suspected discontinuity encountered at r=1.79500134e+00 (|T^5| = 3.01678553e+00) ==> Suspected discontinuity encountered at r=1.80500134e+00 (|T^5| = 2.64925945e+00) ==> Suspected discontinuity encountered at r=1.81500134e+00 (|T^5| = 2.41802323e+00) ==> Suspected discontinuity encountered at r=1.82500134e+00 (|T^5| = 2.09740338e+00) ==> Suspected discontinuity encountered at r=1.83500134e+00 (|T^5| = 1.96374722e+00) ==> Suspected discontinuity encountered at r=1.84500134e+00 (|T^5| = 1.70308811e+00) ==> Suspected discontinuity encountered at r=1.85500134e+00 (|T^5| = 1.54980016e+00) ==> Suspected discontinuity encountered at r=1.86500134e+00 (|T^5| = 1.39176964e+00) ==> Suspected discontinuity encountered at r=1.87500134e+00 (|T^5| = 1.25127062e+00) ==> Suspected discontinuity encountered at r=1.88500134e+00 (|T^5| = 1.12136732e+00) ==> Suspected discontinuity encountered at r=1.89500134e+00 (|T^5| = 1.00656231e+00) ----------------------------------------------------------------------------------------------------- DIMER Ce--Sc ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.74000425e+00 -2.05776762e+00 35 71 none Cutoff separation: 1.33278500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 9.05110220e-04 ** NO ** 2nd-Deriv -4.75188375e-04 ** NO ** 3rd-Deriv 2.84938385e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.87000,13.32785] at 1146 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CeSc.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CeSc.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CeSc.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CeSc.dat") ==> Suspected discontinuity encountered at r=1.89000213e+00 (|T^5| = 2.23460525e+00) ==> Suspected discontinuity encountered at r=1.90000213e+00 (|T^5| = 1.95481165e+00) ==> Suspected discontinuity encountered at r=1.91000213e+00 (|T^5| = 1.79312868e+00) ==> Suspected discontinuity encountered at r=1.92000213e+00 (|T^5| = 1.60348764e+00) ==> Suspected discontinuity encountered at r=1.93000213e+00 (|T^5| = 1.46783776e+00) ==> Suspected discontinuity encountered at r=1.94000213e+00 (|T^5| = 1.27272236e+00) ==> Suspected discontinuity encountered at r=1.95000213e+00 (|T^5| = 1.21332564e+00) ==> Suspected discontinuity encountered at r=1.96000213e+00 (|T^5| = 1.04748473e+00) ----------------------------------------------------------------------------------------------------- DIMER Ce--Se ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.24000354e+00 -2.94741952e+00 33 66 none Cutoff separation: 1.15460650e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.49647722e-03 ** NO ** 2nd-Deriv -9.06904085e-04 ** NO ** 3rd-Deriv 6.27751336e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.62000,11.54607] at 993 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CeSe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CeSe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CeSe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CeSe.dat") ==> Suspected discontinuity encountered at r=1.64000177e+00 (|T^5| = 9.51400070e+00) ==> Suspected discontinuity encountered at r=1.65000177e+00 (|T^5| = 8.49790609e+00) ==> Suspected discontinuity encountered at r=1.66000177e+00 (|T^5| = 7.47549707e+00) ==> Suspected discontinuity encountered at r=1.67000177e+00 (|T^5| = 6.65432061e+00) ==> Suspected discontinuity encountered at r=1.68000177e+00 (|T^5| = 5.90684446e+00) ==> Suspected discontinuity encountered at r=1.69000177e+00 (|T^5| = 5.24956781e+00) ==> Suspected discontinuity encountered at r=1.70000177e+00 (|T^5| = 4.63882235e+00) ==> Suspected discontinuity encountered at r=1.71000177e+00 (|T^5| = 4.24196516e+00) ==> Suspected discontinuity encountered at r=1.72000177e+00 (|T^5| = 3.57293637e+00) ==> Suspected discontinuity encountered at r=1.73000177e+00 (|T^5| = 3.34708871e+00) ==> Suspected discontinuity encountered at r=1.74000177e+00 (|T^5| = 2.91629311e+00) ==> Suspected discontinuity encountered at r=1.75000177e+00 (|T^5| = 2.63392918e+00) ==> Suspected discontinuity encountered at r=1.76000177e+00 (|T^5| = 2.31765694e+00) ==> Suspected discontinuity encountered at r=1.77000177e+00 (|T^5| = 2.08477334e+00) ==> Suspected discontinuity encountered at r=1.78000177e+00 (|T^5| = 1.88177581e+00) ==> Suspected discontinuity encountered at r=1.79000177e+00 (|T^5| = 1.64243947e+00) ==> Suspected discontinuity encountered at r=1.80000177e+00 (|T^5| = 1.50574797e+00) ==> Suspected discontinuity encountered at r=1.81000177e+00 (|T^5| = 1.32769399e+00) ==> Suspected discontinuity encountered at r=1.82000177e+00 (|T^5| = 1.20167596e+00) ==> Suspected discontinuity encountered at r=1.83000177e+00 (|T^5| = 1.06481727e+00) ----------------------------------------------------------------------------------------------------- DIMER Ce--Sg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.47000163e+00 -3.98066397e+00 33 66 none Cutoff separation: 1.23657000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.88710406e-03 ** NO ** 2nd-Deriv -1.06783647e-03 ** NO ** 3rd-Deriv 6.90123483e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.73500,12.36570] at 1064 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CeSg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CeSg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CeSg.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CeSg.dat") ==> Suspected discontinuity encountered at r=1.75500081e+00 (|T^5| = 7.54659582e+00) ==> Suspected discontinuity encountered at r=1.76500081e+00 (|T^5| = 6.83884463e+00) ==> Suspected discontinuity encountered at r=1.77500081e+00 (|T^5| = 6.00925105e+00) ==> Suspected discontinuity encountered at r=1.78500081e+00 (|T^5| = 5.47932435e+00) ==> Suspected discontinuity encountered at r=1.79500081e+00 (|T^5| = 4.79486936e+00) ==> Suspected discontinuity encountered at r=1.80500081e+00 (|T^5| = 4.37262688e+00) ==> Suspected discontinuity encountered at r=1.81500081e+00 (|T^5| = 3.86250988e+00) ==> Suspected discontinuity encountered at r=1.82500081e+00 (|T^5| = 3.51774627e+00) ==> Suspected discontinuity encountered at r=1.83500081e+00 (|T^5| = 3.07328503e+00) ==> Suspected discontinuity encountered at r=1.84500081e+00 (|T^5| = 2.85117504e+00) ==> Suspected discontinuity encountered at r=1.85500081e+00 (|T^5| = 2.47893310e+00) ==> Suspected discontinuity encountered at r=1.86500081e+00 (|T^5| = 2.28451152e+00) ==> Suspected discontinuity encountered at r=1.87500081e+00 (|T^5| = 2.01362353e+00) ==> Suspected discontinuity encountered at r=1.88500081e+00 (|T^5| = 1.83600753e+00) ==> Suspected discontinuity encountered at r=1.89500081e+00 (|T^5| = 1.63621698e+00) ==> Suspected discontinuity encountered at r=1.90500081e+00 (|T^5| = 1.49095920e+00) ==> Suspected discontinuity encountered at r=1.91500081e+00 (|T^5| = 1.32117011e+00) ==> Suspected discontinuity encountered at r=1.92500081e+00 (|T^5| = 1.20029116e+00) ==> Suspected discontinuity encountered at r=1.93500081e+00 (|T^5| = 1.09945829e+00) ==> Suspected discontinuity encountered at r=1.23350008e+01 (|T^5| = 9.06220156e+00) ----------------------------------------------------------------------------------------------------- DIMER Ce--Si ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.15000453e+00 -2.85347302e+00 33 66 none Cutoff separation: 1.12253400e+01 -6.63399630e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -6.63399630e-12 yes 1st-Deriv 1.49017636e-03 ** NO ** 2nd-Deriv -9.28868671e-04 ** NO ** 3rd-Deriv 6.61529250e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.57500,11.22534] at 966 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CeSi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CeSi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CeSi.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CeSi.dat") ==> Suspected discontinuity encountered at r=1.59500226e+00 (|T^5| = 1.14700564e+01) ==> Suspected discontinuity encountered at r=1.60500226e+00 (|T^5| = 1.01811568e+01) ==> Suspected discontinuity encountered at r=1.61500226e+00 (|T^5| = 8.91790808e+00) ==> Suspected discontinuity encountered at r=1.62500226e+00 (|T^5| = 7.93251113e+00) ==> Suspected discontinuity encountered at r=1.63500226e+00 (|T^5| = 7.01103064e+00) ==> Suspected discontinuity encountered at r=1.64500226e+00 (|T^5| = 6.20606807e+00) ==> Suspected discontinuity encountered at r=1.65500226e+00 (|T^5| = 5.48908604e+00) ==> Suspected discontinuity encountered at r=1.66500226e+00 (|T^5| = 4.88432905e+00) ==> Suspected discontinuity encountered at r=1.67500226e+00 (|T^5| = 4.32571802e+00) ==> Suspected discontinuity encountered at r=1.68500226e+00 (|T^5| = 3.83386841e+00) ==> Suspected discontinuity encountered at r=1.69500226e+00 (|T^5| = 3.40502280e+00) ==> Suspected discontinuity encountered at r=1.70500226e+00 (|T^5| = 3.08355497e+00) ==> Suspected discontinuity encountered at r=1.71500226e+00 (|T^5| = 2.66635356e+00) ==> Suspected discontinuity encountered at r=1.72500226e+00 (|T^5| = 2.39645211e+00) ==> Suspected discontinuity encountered at r=1.73500226e+00 (|T^5| = 2.16038242e+00) ==> Suspected discontinuity encountered at r=1.74500226e+00 (|T^5| = 1.90045374e+00) ==> Suspected discontinuity encountered at r=1.75500226e+00 (|T^5| = 1.71402758e+00) ==> Suspected discontinuity encountered at r=1.76500226e+00 (|T^5| = 1.52841856e+00) ==> Suspected discontinuity encountered at r=1.77500226e+00 (|T^5| = 1.34563449e+00) ==> Suspected discontinuity encountered at r=1.78500226e+00 (|T^5| = 1.22254329e+00) ==> Suspected discontinuity encountered at r=1.79500226e+00 (|T^5| = 1.09178302e+00) ==> Suspected discontinuity encountered at r=1.11950023e+01 (|T^5| = 3.82006044e+00) ----------------------------------------------------------------------------------------------------- DIMER Ce--Sm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.02000241e+00 -1.15616230e+00 34 69 none Cutoff separation: 1.43256500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 4.73118194e-04 ** NO ** 2nd-Deriv -2.31086024e-04 ** NO ** 3rd-Deriv 1.28935774e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [2.01000,14.32565] at 1232 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CeSm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CeSm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CeSm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CeSm.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ce--Sn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.43000269e+00 -2.20795917e+00 33 66 none Cutoff separation: 1.22231450e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.05893745e-03 ** NO ** 2nd-Deriv -6.06192472e-04 ** NO ** 3rd-Deriv 3.96361413e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.71500,12.22315] at 1051 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CeSn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CeSn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CeSn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CeSn.dat") ==> Suspected discontinuity encountered at r=1.73500134e+00 (|T^5| = 4.67290487e+00) ==> Suspected discontinuity encountered at r=1.74500134e+00 (|T^5| = 4.08467493e+00) ==> Suspected discontinuity encountered at r=1.75500134e+00 (|T^5| = 3.68197257e+00) ==> Suspected discontinuity encountered at r=1.76500134e+00 (|T^5| = 3.26541102e+00) ==> Suspected discontinuity encountered at r=1.77500134e+00 (|T^5| = 2.94685092e+00) ==> Suspected discontinuity encountered at r=1.78500134e+00 (|T^5| = 2.58287360e+00) ==> Suspected discontinuity encountered at r=1.79500134e+00 (|T^5| = 2.36502262e+00) ==> Suspected discontinuity encountered at r=1.80500134e+00 (|T^5| = 2.08128526e+00) ==> Suspected discontinuity encountered at r=1.81500134e+00 (|T^5| = 1.89475332e+00) ==> Suspected discontinuity encountered at r=1.82500134e+00 (|T^5| = 1.64567174e+00) ==> Suspected discontinuity encountered at r=1.83500134e+00 (|T^5| = 1.54208395e+00) ==> Suspected discontinuity encountered at r=1.84500134e+00 (|T^5| = 1.33437294e+00) ==> Suspected discontinuity encountered at r=1.85500134e+00 (|T^5| = 1.21586601e+00) ==> Suspected discontinuity encountered at r=1.86500134e+00 (|T^5| = 1.09272394e+00) ----------------------------------------------------------------------------------------------------- DIMER Ce--Sr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.99000462e+00 -5.86106698e-01 34 68 none Cutoff separation: 1.42187500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.41646430e-04 ** NO ** 2nd-Deriv -1.18916646e-04 ** NO ** 3rd-Deriv 6.68380376e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.99500,14.21875] at 1223 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CeSr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CeSr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CeSr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CeSr.dat") ==> Suspected discontinuity encountered at r=1.41850023e+01 (|T^5| = 1.45853337e+00) ----------------------------------------------------------------------------------------------------- DIMER Ce--Ta ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.74000426e+00 -3.20453648e+00 35 70 none Cutoff separation: 1.33278500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.40951720e-03 ** NO ** 2nd-Deriv -7.40002261e-04 ** NO ** 3rd-Deriv 4.43741572e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.87000,13.32785] at 1146 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CeTa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CeTa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CeTa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CeTa.dat") ==> Suspected discontinuity encountered at r=1.89000213e+00 (|T^5| = 3.38646436e+00) ==> Suspected discontinuity encountered at r=1.90000213e+00 (|T^5| = 3.09378786e+00) ==> Suspected discontinuity encountered at r=1.91000213e+00 (|T^5| = 2.81127023e+00) ==> Suspected discontinuity encountered at r=1.92000213e+00 (|T^5| = 2.46176332e+00) ==> Suspected discontinuity encountered at r=1.93000213e+00 (|T^5| = 2.27290357e+00) ==> Suspected discontinuity encountered at r=1.94000213e+00 (|T^5| = 2.04978181e+00) ==> Suspected discontinuity encountered at r=1.95000213e+00 (|T^5| = 1.81362724e+00) ==> Suspected discontinuity encountered at r=1.96000213e+00 (|T^5| = 1.67684734e+00) ==> Suspected discontinuity encountered at r=1.97000213e+00 (|T^5| = 1.49036685e+00) ==> Suspected discontinuity encountered at r=1.98000213e+00 (|T^5| = 1.35337472e+00) ==> Suspected discontinuity encountered at r=1.99000213e+00 (|T^5| = 1.23760038e+00) ==> Suspected discontinuity encountered at r=2.00000213e+00 (|T^5| = 1.09926424e+00) ----------------------------------------------------------------------------------------------------- DIMER Ce--Tb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.98000348e+00 -1.89501026e+00 34 68 none Cutoff separation: 1.41831000e+01 -4.94167402e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -4.94167402e-12 yes 1st-Deriv 7.83262764e-04 ** NO ** 2nd-Deriv -3.86413652e-04 ** NO ** 3rd-Deriv 2.17808856e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.99000,14.18310] at 1220 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CeTb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CeTb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CeTb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CeTb.dat") ==> Suspected discontinuity encountered at r=2.01000174e+00 (|T^5| = 1.23118604e+00) ==> Suspected discontinuity encountered at r=2.02000174e+00 (|T^5| = 1.11029940e+00) ==> Suspected discontinuity encountered at r=2.03000174e+00 (|T^5| = 1.09649559e+00) ==> Suspected discontinuity encountered at r=1.41500017e+01 (|T^5| = 9.77230743e+00) ----------------------------------------------------------------------------------------------------- DIMER Ce--Tc ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.51000056e+00 -2.94516468e+00 33 66 none Cutoff separation: 1.25082500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.38028932e-03 ** NO ** 2nd-Deriv -7.72134465e-04 ** NO ** 3rd-Deriv 4.93396615e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.75500,12.50825] at 1076 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CeTc.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CeTc.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CeTc.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CeTc.dat") ==> Suspected discontinuity encountered at r=1.77500028e+00 (|T^5| = 5.10404706e+00) ==> Suspected discontinuity encountered at r=1.78500028e+00 (|T^5| = 4.62372895e+00) ==> Suspected discontinuity encountered at r=1.79500028e+00 (|T^5| = 4.15775751e+00) ==> Suspected discontinuity encountered at r=1.80500028e+00 (|T^5| = 3.60405336e+00) ==> Suspected discontinuity encountered at r=1.81500028e+00 (|T^5| = 3.36342908e+00) ==> Suspected discontinuity encountered at r=1.82500028e+00 (|T^5| = 2.93020463e+00) ==> Suspected discontinuity encountered at r=1.83500028e+00 (|T^5| = 2.64836330e+00) ==> Suspected discontinuity encountered at r=1.84500028e+00 (|T^5| = 2.39697310e+00) ==> Suspected discontinuity encountered at r=1.85500028e+00 (|T^5| = 2.11355515e+00) ==> Suspected discontinuity encountered at r=1.86500028e+00 (|T^5| = 1.94904202e+00) ==> Suspected discontinuity encountered at r=1.87500028e+00 (|T^5| = 1.67851812e+00) ==> Suspected discontinuity encountered at r=1.88500028e+00 (|T^5| = 1.59555977e+00) ==> Suspected discontinuity encountered at r=1.89500028e+00 (|T^5| = 1.37503996e+00) ==> Suspected discontinuity encountered at r=1.90500028e+00 (|T^5| = 1.24521711e+00) ==> Suspected discontinuity encountered at r=1.91500028e+00 (|T^5| = 1.16018046e+00) ==> Suspected discontinuity encountered at r=1.24750003e+01 (|T^5| = 1.43429064e+01) ----------------------------------------------------------------------------------------------------- DIMER Ce--Te ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.42000155e+00 -2.59793637e+00 33 66 none Cutoff separation: 1.21875100e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.24961029e-03 ** NO ** 2nd-Deriv -7.17452447e-04 ** NO ** 3rd-Deriv 4.70439936e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.71000,12.18751] at 1048 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CeTe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CeTe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CeTe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CeTe.dat") ==> Suspected discontinuity encountered at r=1.73000078e+00 (|T^5| = 5.59570839e+00) ==> Suspected discontinuity encountered at r=1.74000078e+00 (|T^5| = 4.92754077e+00) ==> Suspected discontinuity encountered at r=1.75000078e+00 (|T^5| = 4.44409400e+00) ==> Suspected discontinuity encountered at r=1.76000078e+00 (|T^5| = 3.91689340e+00) ==> Suspected discontinuity encountered at r=1.77000078e+00 (|T^5| = 3.51809016e+00) ==> Suspected discontinuity encountered at r=1.78000078e+00 (|T^5| = 3.15255483e+00) ==> Suspected discontinuity encountered at r=1.79000078e+00 (|T^5| = 2.79769571e+00) ==> Suspected discontinuity encountered at r=1.80000078e+00 (|T^5| = 2.53313996e+00) ==> Suspected discontinuity encountered at r=1.81000078e+00 (|T^5| = 2.21470025e+00) ==> Suspected discontinuity encountered at r=1.82000078e+00 (|T^5| = 2.06430142e+00) ==> Suspected discontinuity encountered at r=1.83000078e+00 (|T^5| = 1.77554154e+00) ==> Suspected discontinuity encountered at r=1.84000078e+00 (|T^5| = 1.63332596e+00) ==> Suspected discontinuity encountered at r=1.85000078e+00 (|T^5| = 1.44768115e+00) ==> Suspected discontinuity encountered at r=1.86000078e+00 (|T^5| = 1.32147032e+00) ==> Suspected discontinuity encountered at r=1.87000078e+00 (|T^5| = 1.15761868e+00) ==> Suspected discontinuity encountered at r=1.88000078e+00 (|T^5| = 1.07045966e+00) ----------------------------------------------------------------------------------------------------- DIMER Ce--Th ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.10000029e+00 -2.43581151e+00 34 69 none Cutoff separation: 1.46107500e+01 -3.46601133e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -3.46601133e-12 yes 1st-Deriv 9.77311005e-04 ** NO ** 2nd-Deriv -4.68032949e-04 ** NO ** 3rd-Deriv 2.56093263e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [2.05000,14.61075] at 1257 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CeTh.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CeTh.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CeTh.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CeTh.dat") ==> Suspected discontinuity encountered at r=2.07000014e+00 (|T^5| = 1.29675743e+00) ==> Suspected discontinuity encountered at r=2.08000014e+00 (|T^5| = 1.17424034e+00) ==> Suspected discontinuity encountered at r=2.09000014e+00 (|T^5| = 1.03500797e+00) ==> Suspected discontinuity encountered at r=1.45800001e+01 (|T^5| = 4.22941776e+00) ----------------------------------------------------------------------------------------------------- DIMER Ce--Ti ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.64000411e+00 -1.73996209e+00 35 71 none Cutoff separation: 1.29715000e+01 -1.15412476e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.15412476e-12 yes 1st-Deriv 7.86344746e-04 ** NO ** 2nd-Deriv -4.24169012e-04 ** NO ** 3rd-Deriv 2.61422504e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.82000,12.97150] at 1116 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CeTi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CeTi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CeTi.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CeTi.dat") ==> Suspected discontinuity encountered at r=1.84000206e+00 (|T^5| = 2.30510714e+00) ==> Suspected discontinuity encountered at r=1.85000206e+00 (|T^5| = 2.03103860e+00) ==> Suspected discontinuity encountered at r=1.86000206e+00 (|T^5| = 1.88224190e+00) ==> Suspected discontinuity encountered at r=1.87000206e+00 (|T^5| = 1.63606284e+00) ==> Suspected discontinuity encountered at r=1.88000206e+00 (|T^5| = 1.51564767e+00) ==> Suspected discontinuity encountered at r=1.89000206e+00 (|T^5| = 1.33024345e+00) ==> Suspected discontinuity encountered at r=1.90000206e+00 (|T^5| = 1.21493353e+00) ==> Suspected discontinuity encountered at r=1.91000206e+00 (|T^5| = 1.09319647e+00) ==> Suspected discontinuity encountered at r=1.29400021e+01 (|T^5| = 7.70910287e+00) ----------------------------------------------------------------------------------------------------- DIMER Ce--Tl ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.49000390e+00 -1.21666144e+00 33 66 none Cutoff separation: 1.24369500e+01 -2.15602080e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.15602080e-12 yes 1st-Deriv 5.73484068e-04 ** NO ** 2nd-Deriv -3.22644017e-04 ** NO ** 3rd-Deriv 2.07397716e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.74500,12.43695] at 1070 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CeTl.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CeTl.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CeTl.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CeTl.dat") ==> Suspected discontinuity encountered at r=1.76500195e+00 (|T^5| = 2.24119974e+00) ==> Suspected discontinuity encountered at r=1.77500195e+00 (|T^5| = 1.97129773e+00) ==> Suspected discontinuity encountered at r=1.78500195e+00 (|T^5| = 1.78198897e+00) ==> Suspected discontinuity encountered at r=1.79500195e+00 (|T^5| = 1.58986315e+00) ==> Suspected discontinuity encountered at r=1.80500195e+00 (|T^5| = 1.41062500e+00) ==> Suspected discontinuity encountered at r=1.81500195e+00 (|T^5| = 1.28197685e+00) ==> Suspected discontinuity encountered at r=1.82500195e+00 (|T^5| = 1.14148190e+00) ==> Suspected discontinuity encountered at r=1.83500195e+00 (|T^5| = 1.01084563e+00) ==> Suspected discontinuity encountered at r=1.24050019e+01 (|T^5| = 7.65086407e+00) ----------------------------------------------------------------------------------------------------- DIMER Ce--Tm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.94000454e+00 -1.15616231e+00 34 68 none Cutoff separation: 1.40406000e+01 -1.73277712e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.73277712e-12 yes 1st-Deriv 4.82717266e-04 ** NO ** 2nd-Deriv -2.40559945e-04 ** NO ** 3rd-Deriv 1.36972030e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.97000,14.04060] at 1208 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CeTm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CeTm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CeTm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CeTm.dat") ==> Suspected discontinuity encountered at r=1.40100023e+01 (|T^5| = 1.73283551e+00) ----------------------------------------------------------------------------------------------------- DIMER Ce--Ts ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.69000418e+00 -1.78839948e+00 34 69 none Cutoff separation: 1.31497000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 7.97274951e-04 ** NO ** 2nd-Deriv -4.24238262e-04 ** NO ** 3rd-Deriv 2.57907929e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.84500,13.14970] at 1131 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CeTs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CeTs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CeTs.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CeTs.dat") ==> Suspected discontinuity encountered at r=1.86500209e+00 (|T^5| = 2.13893638e+00) ==> Suspected discontinuity encountered at r=1.87500209e+00 (|T^5| = 1.88300052e+00) ==> Suspected discontinuity encountered at r=1.88500209e+00 (|T^5| = 1.74394739e+00) ==> Suspected discontinuity encountered at r=1.89500209e+00 (|T^5| = 1.52033624e+00) ==> Suspected discontinuity encountered at r=1.90500209e+00 (|T^5| = 1.41081706e+00) ==> Suspected discontinuity encountered at r=1.91500209e+00 (|T^5| = 1.22448134e+00) ==> Suspected discontinuity encountered at r=1.92500209e+00 (|T^5| = 1.16581626e+00) ----------------------------------------------------------------------------------------------------- DIMER Ce--U ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.00000014e+00 -1.37553821e+00 34 68 none Cutoff separation: 1.42544000e+01 -2.43694323e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.43694323e-12 yes 1st-Deriv 5.65696464e-04 ** NO ** 2nd-Deriv -2.77683882e-04 ** NO ** 3rd-Deriv 1.55738493e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [2.00000,14.25440] at 1226 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CeU.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CeU.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CeU.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CeU.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ce--V ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.57000177e+00 -2.65712496e+00 33 66 none Cutoff separation: 1.27220500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.22437946e-03 ** NO ** 2nd-Deriv -6.73428930e-04 ** NO ** 3rd-Deriv 4.23013577e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.78500,12.72205] at 1094 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CeV.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CeV.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CeV.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CeV.dat") ==> Suspected discontinuity encountered at r=1.80500088e+00 (|T^5| = 4.03705744e+00) ==> Suspected discontinuity encountered at r=1.81500088e+00 (|T^5| = 3.69655593e+00) ==> Suspected discontinuity encountered at r=1.82500088e+00 (|T^5| = 3.21846357e+00) ==> Suspected discontinuity encountered at r=1.83500088e+00 (|T^5| = 2.99315773e+00) ==> Suspected discontinuity encountered at r=1.84500088e+00 (|T^5| = 2.56584534e+00) ==> Suspected discontinuity encountered at r=1.85500088e+00 (|T^5| = 2.41118795e+00) ==> Suspected discontinuity encountered at r=1.86500088e+00 (|T^5| = 2.09285562e+00) ==> Suspected discontinuity encountered at r=1.87500088e+00 (|T^5| = 1.91616813e+00) ==> Suspected discontinuity encountered at r=1.88500088e+00 (|T^5| = 1.71972669e+00) ==> Suspected discontinuity encountered at r=1.89500088e+00 (|T^5| = 1.53452802e+00) ==> Suspected discontinuity encountered at r=1.90500088e+00 (|T^5| = 1.38616502e+00) ==> Suspected discontinuity encountered at r=1.91500088e+00 (|T^5| = 1.26324344e+00) ==> Suspected discontinuity encountered at r=1.92500088e+00 (|T^5| = 1.12445574e+00) ==> Suspected discontinuity encountered at r=1.93500088e+00 (|T^5| = 1.00280344e+00) ----------------------------------------------------------------------------------------------------- DIMER Ce--W ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.66000078e+00 -4.19598819e+00 34 68 none Cutoff separation: 1.30427500e+01 -9.44244596e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -9.44244596e-12 yes 1st-Deriv 1.88595137e-03 ** NO ** 2nd-Deriv -1.01175991e-03 ** NO ** 3rd-Deriv 6.20158259e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.83000,13.04275] at 1122 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CeW.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CeW.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CeW.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CeW.dat") ==> Suspected discontinuity encountered at r=1.85000039e+00 (|T^5| = 5.30906856e+00) ==> Suspected discontinuity encountered at r=1.86000039e+00 (|T^5| = 4.77025600e+00) ==> Suspected discontinuity encountered at r=1.87000039e+00 (|T^5| = 4.25640465e+00) ==> Suspected discontinuity encountered at r=1.88000039e+00 (|T^5| = 3.87510150e+00) ==> Suspected discontinuity encountered at r=1.89000039e+00 (|T^5| = 3.43543215e+00) ==> Suspected discontinuity encountered at r=1.90000039e+00 (|T^5| = 3.13707625e+00) ==> Suspected discontinuity encountered at r=1.91000039e+00 (|T^5| = 2.81907321e+00) ==> Suspected discontinuity encountered at r=1.92000039e+00 (|T^5| = 2.48368103e+00) ==> Suspected discontinuity encountered at r=1.93000039e+00 (|T^5| = 2.33250537e+00) ==> Suspected discontinuity encountered at r=1.94000039e+00 (|T^5| = 2.01818654e+00) ==> Suspected discontinuity encountered at r=1.95000039e+00 (|T^5| = 1.87183571e+00) ==> Suspected discontinuity encountered at r=1.96000039e+00 (|T^5| = 1.66693791e+00) ==> Suspected discontinuity encountered at r=1.97000039e+00 (|T^5| = 1.53685287e+00) ==> Suspected discontinuity encountered at r=1.98000039e+00 (|T^5| = 1.34282749e+00) ==> Suspected discontinuity encountered at r=1.99000039e+00 (|T^5| = 1.22577741e+00) ==> Suspected discontinuity encountered at r=2.00000039e+00 (|T^5| = 1.17668139e+00) ==> Suspected discontinuity encountered at r=1.30100004e+01 (|T^5| = 3.02580519e+01) ----------------------------------------------------------------------------------------------------- DIMER Ce--Xe ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.44000382e+00 -2.47536359e-01 33 66 none Cutoff separation: 1.22587850e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.18373290e-04 ** NO ** 2nd-Deriv -6.75677088e-05 ** NO ** 3rd-Deriv 4.40471868e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.72000,12.25879] at 1054 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CeXe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CeXe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CeXe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CeXe.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ce--Y ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.94000454e+00 -2.66062689e+00 34 69 none Cutoff separation: 1.40406000e+01 -3.98756592e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -3.98756592e-12 yes 1st-Deriv 1.11085660e-03 ** NO ** 2nd-Deriv -5.53590313e-04 ** NO ** 3rd-Deriv 3.15207874e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.97000,14.04060] at 1208 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CeY.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CeY.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CeY.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CeY.dat") ==> Suspected discontinuity encountered at r=1.99000227e+00 (|T^5| = 1.95189129e+00) ==> Suspected discontinuity encountered at r=2.00000227e+00 (|T^5| = 1.64295130e+00) ==> Suspected discontinuity encountered at r=2.01000227e+00 (|T^5| = 1.62485511e+00) ==> Suspected discontinuity encountered at r=2.02000227e+00 (|T^5| = 1.38439551e+00) ==> Suspected discontinuity encountered at r=2.03000227e+00 (|T^5| = 1.26699542e+00) ==> Suspected discontinuity encountered at r=2.04000227e+00 (|T^5| = 1.18853387e+00) ==> Suspected discontinuity encountered at r=2.05000227e+00 (|T^5| = 1.01041658e+00) ==> Suspected discontinuity encountered at r=1.40100023e+01 (|T^5| = 3.98770026e+00) ----------------------------------------------------------------------------------------------------- DIMER Ce--Yb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.91000114e+00 -5.78343995e-01 35 70 none Cutoff separation: 1.39336500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.43324820e-04 ** NO ** 2nd-Deriv -1.22194718e-04 ** NO ** 3rd-Deriv 7.00802767e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.95500,13.93365] at 1198 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CeYb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CeYb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CeYb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CeYb.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Ce--Zn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.26000020e+00 -7.00947754e-01 33 66 none Cutoff separation: 1.16173350e+01 -8.69312218e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -8.69312218e-13 yes 1st-Deriv 3.53703350e-04 ** NO ** 2nd-Deriv -2.13033945e-04 ** NO ** 3rd-Deriv 1.46600865e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.63000,11.61733] at 999 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CeZn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CeZn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CeZn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CeZn.dat") ==> Suspected discontinuity encountered at r=1.65000010e+00 (|T^5| = 2.17126664e+00) ==> Suspected discontinuity encountered at r=1.66000010e+00 (|T^5| = 1.91766973e+00) ==> Suspected discontinuity encountered at r=1.67000010e+00 (|T^5| = 1.70140753e+00) ==> Suspected discontinuity encountered at r=1.68000010e+00 (|T^5| = 1.51540123e+00) ==> Suspected discontinuity encountered at r=1.69000010e+00 (|T^5| = 1.33772338e+00) ==> Suspected discontinuity encountered at r=1.70000010e+00 (|T^5| = 1.19601403e+00) ==> Suspected discontinuity encountered at r=1.71000010e+00 (|T^5| = 1.07841381e+00) ----------------------------------------------------------------------------------------------------- DIMER Ce--Zr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.79000433e+00 -2.79796373e+00 35 70 none Cutoff separation: 1.35060500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.21443739e-03 ** NO ** 2nd-Deriv -6.29168709e-04 ** NO ** 3rd-Deriv 3.72323122e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.89500,13.50605] at 1162 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CeZr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CeZr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CeZr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CeZr.dat") ==> Suspected discontinuity encountered at r=1.91500217e+00 (|T^5| = 2.69612167e+00) ==> Suspected discontinuity encountered at r=1.92500217e+00 (|T^5| = 2.44177266e+00) ==> Suspected discontinuity encountered at r=1.93500217e+00 (|T^5| = 2.19861586e+00) ==> Suspected discontinuity encountered at r=1.94500217e+00 (|T^5| = 1.96295215e+00) ==> Suspected discontinuity encountered at r=1.95500217e+00 (|T^5| = 1.79813932e+00) ==> Suspected discontinuity encountered at r=1.96500217e+00 (|T^5| = 1.62141444e+00) ==> Suspected discontinuity encountered at r=1.97500217e+00 (|T^5| = 1.44501540e+00) ==> Suspected discontinuity encountered at r=1.98500217e+00 (|T^5| = 1.33087619e+00) ==> Suspected discontinuity encountered at r=1.99500217e+00 (|T^5| = 1.19016901e+00) ==> Suspected discontinuity encountered at r=2.00500217e+00 (|T^5| = 1.06677989e+00) ==> Suspected discontinuity encountered at r=2.01500217e+00 (|T^5| = 1.00715193e+00) ==> Suspected discontinuity encountered at r=1.34750022e+01 (|T^5| = 7.97459447e+00) ----------------------------------------------------------------------------------------------------- DIMER Cf--Cl ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.69999827e+00 -1.66700470e+00 32 64 none Cutoff separation: 9.62171500e+00 -1.08600108e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.08600108e-12 yes 1st-Deriv 1.01564907e-03 ** NO ** 2nd-Deriv -7.38596655e-04 ** NO ** 3rd-Deriv 6.13690062e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.35000,9.62171] at 828 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CfCl.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CfCl.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CfCl.dat") ==> Suspected discontinuity encountered at r=1.36999914e+00 (|T^5| = 1.58294036e+00) ==> Suspected discontinuity encountered at r=1.37999914e+00 (|T^5| = 1.37917565e+00) ==> Suspected discontinuity encountered at r=1.38999914e+00 (|T^5| = 1.20287359e+00) ==> Suspected discontinuity encountered at r=1.39999914e+00 (|T^5| = 1.05009409e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CfCl.dat") ==> Suspected discontinuity encountered at r=1.36999914e+00 (|T^5| = 2.19107325e+01) ==> Suspected discontinuity encountered at r=1.37999914e+00 (|T^5| = 1.89436753e+01) ==> Suspected discontinuity encountered at r=1.38999914e+00 (|T^5| = 1.63720842e+01) ==> Suspected discontinuity encountered at r=1.39999914e+00 (|T^5| = 1.42262290e+01) ==> Suspected discontinuity encountered at r=1.40999914e+00 (|T^5| = 1.23258186e+01) ==> Suspected discontinuity encountered at r=1.41999914e+00 (|T^5| = 1.07163884e+01) ==> Suspected discontinuity encountered at r=1.42999914e+00 (|T^5| = 9.30072454e+00) ==> Suspected discontinuity encountered at r=1.43999914e+00 (|T^5| = 8.11029716e+00) ==> Suspected discontinuity encountered at r=1.44999914e+00 (|T^5| = 7.06089585e+00) ==> Suspected discontinuity encountered at r=1.45999914e+00 (|T^5| = 6.14245923e+00) ==> Suspected discontinuity encountered at r=1.46999914e+00 (|T^5| = 5.38624353e+00) ==> Suspected discontinuity encountered at r=1.47999914e+00 (|T^5| = 4.67847057e+00) ==> Suspected discontinuity encountered at r=1.48999914e+00 (|T^5| = 4.10902793e+00) ==> Suspected discontinuity encountered at r=1.49999914e+00 (|T^5| = 3.58830327e+00) ==> Suspected discontinuity encountered at r=1.50999914e+00 (|T^5| = 3.14344037e+00) ==> Suspected discontinuity encountered at r=1.51999914e+00 (|T^5| = 2.75432108e+00) ==> Suspected discontinuity encountered at r=1.52999914e+00 (|T^5| = 2.42095233e+00) ==> Suspected discontinuity encountered at r=1.53999914e+00 (|T^5| = 2.12217512e+00) ==> Suspected discontinuity encountered at r=1.54999914e+00 (|T^5| = 1.86605766e+00) ==> Suspected discontinuity encountered at r=1.55999914e+00 (|T^5| = 1.64106749e+00) ==> Suspected discontinuity encountered at r=1.56999914e+00 (|T^5| = 1.44544504e+00) ==> Suspected discontinuity encountered at r=1.57999914e+00 (|T^5| = 1.27403354e+00) ==> Suspected discontinuity encountered at r=1.58999914e+00 (|T^5| = 1.12141315e+00) ==> Suspected discontinuity encountered at r=9.58999914e+00 (|T^5| = 1.58600664e+01) ----------------------------------------------------------------------------------------------------- DIMER Cf--Cm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.37000148e+00 -1.08224178e+00 33 66 none Cutoff separation: 1.20093500e+01 -6.95853314e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -6.95853314e-13 yes 1st-Deriv 5.28276977e-04 ** NO ** 2nd-Deriv -3.07792712e-04 ** NO ** 3rd-Deriv 2.04895808e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.68500,12.00935] at 1033 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CfCm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CfCm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CfCm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CfCm.dat") ==> Suspected discontinuity encountered at r=1.70500074e+00 (|T^5| = 2.63401842e+00) ==> Suspected discontinuity encountered at r=1.71500074e+00 (|T^5| = 2.26600506e+00) ==> Suspected discontinuity encountered at r=1.72500074e+00 (|T^5| = 2.05598663e+00) ==> Suspected discontinuity encountered at r=1.73500074e+00 (|T^5| = 1.83503206e+00) ==> Suspected discontinuity encountered at r=1.74500074e+00 (|T^5| = 1.62599711e+00) ==> Suspected discontinuity encountered at r=1.75500074e+00 (|T^5| = 1.46056028e+00) ==> Suspected discontinuity encountered at r=1.76500074e+00 (|T^5| = 1.29144206e+00) ==> Suspected discontinuity encountered at r=1.77500074e+00 (|T^5| = 1.16869041e+00) ==> Suspected discontinuity encountered at r=1.78500074e+00 (|T^5| = 1.03165947e+00) ----------------------------------------------------------------------------------------------------- DIMER Cf--Cn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.89999856e+00 -1.59167731e-01 34 68 none Cutoff separation: 1.03344350e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 9.02875094e-05 ** NO ** 2nd-Deriv -6.11355288e-05 ** NO ** 3rd-Deriv 4.72677189e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.45000,10.33444] at 889 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CfCn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CfCn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CfCn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CfCn.dat") ==> Suspected discontinuity encountered at r=1.46999928e+00 (|T^5| = 1.20797209e+00) ==> Suspected discontinuity encountered at r=1.47999928e+00 (|T^5| = 1.05761956e+00) ----------------------------------------------------------------------------------------------------- DIMER Cf--Co ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.93999749e+00 -8.89921382e-01 34 68 none Cutoff separation: 1.04769800e+01 -1.00699971e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.00699971e-12 yes 1st-Deriv 4.97936490e-04 ** NO ** 2nd-Deriv -3.32547732e-04 ** NO ** 3rd-Deriv 2.53753545e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.47000,10.47698] at 901 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CfCo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CfCo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CfCo.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CfCo.dat") ==> Suspected discontinuity encountered at r=1.48999875e+00 (|T^5| = 6.07877174e+00) ==> Suspected discontinuity encountered at r=1.49999875e+00 (|T^5| = 5.33080987e+00) ==> Suspected discontinuity encountered at r=1.50999875e+00 (|T^5| = 4.66922912e+00) ==> Suspected discontinuity encountered at r=1.51999875e+00 (|T^5| = 4.08424799e+00) ==> Suspected discontinuity encountered at r=1.52999875e+00 (|T^5| = 3.58747869e+00) ==> Suspected discontinuity encountered at r=1.53999875e+00 (|T^5| = 3.15802824e+00) ==> Suspected discontinuity encountered at r=1.54999875e+00 (|T^5| = 2.76107378e+00) ==> Suspected discontinuity encountered at r=1.55999875e+00 (|T^5| = 2.44199452e+00) ==> Suspected discontinuity encountered at r=1.56999875e+00 (|T^5| = 2.14197872e+00) ==> Suspected discontinuity encountered at r=1.57999875e+00 (|T^5| = 1.88802677e+00) ==> Suspected discontinuity encountered at r=1.58999875e+00 (|T^5| = 1.67140144e+00) ==> Suspected discontinuity encountered at r=1.59999875e+00 (|T^5| = 1.46244475e+00) ==> Suspected discontinuity encountered at r=1.60999875e+00 (|T^5| = 1.30536438e+00) ==> Suspected discontinuity encountered at r=1.61999875e+00 (|T^5| = 1.14039680e+00) ==> Suspected discontinuity encountered at r=1.62999875e+00 (|T^5| = 1.02109004e+00) ----------------------------------------------------------------------------------------------------- DIMER Cf--Cr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.07000105e+00 -9.75991764e-01 34 68 none Cutoff separation: 1.09402450e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 5.22975375e-04 ** NO ** 2nd-Deriv -3.34484225e-04 ** NO ** 3rd-Deriv 2.44363329e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.53500,10.94025] at 941 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CfCr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CfCr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CfCr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CfCr.dat") ==> Suspected discontinuity encountered at r=1.55500053e+00 (|T^5| = 4.77349873e+00) ==> Suspected discontinuity encountered at r=1.56500053e+00 (|T^5| = 4.22469698e+00) ==> Suspected discontinuity encountered at r=1.57500053e+00 (|T^5| = 3.70380347e+00) ==> Suspected discontinuity encountered at r=1.58500053e+00 (|T^5| = 3.27893499e+00) ==> Suspected discontinuity encountered at r=1.59500053e+00 (|T^5| = 2.87372209e+00) ==> Suspected discontinuity encountered at r=1.60500053e+00 (|T^5| = 2.55304921e+00) ==> Suspected discontinuity encountered at r=1.61500053e+00 (|T^5| = 2.25042901e+00) ==> Suspected discontinuity encountered at r=1.62500053e+00 (|T^5| = 1.98873788e+00) ==> Suspected discontinuity encountered at r=1.63500053e+00 (|T^5| = 1.75547771e+00) ==> Suspected discontinuity encountered at r=1.64500053e+00 (|T^5| = 1.56435513e+00) ==> Suspected discontinuity encountered at r=1.65500053e+00 (|T^5| = 1.37760752e+00) ==> Suspected discontinuity encountered at r=1.66500053e+00 (|T^5| = 1.22718618e+00) ==> Suspected discontinuity encountered at r=1.67500053e+00 (|T^5| = 1.08182387e+00) ----------------------------------------------------------------------------------------------------- DIMER Cf--Cs ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.12000256e+00 -5.08183323e-01 34 69 none Cutoff separation: 1.46820000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.02909326e-04 ** NO ** 2nd-Deriv -9.67033293e-05 ** NO ** 3rd-Deriv 5.26365615e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [2.06000,14.68200] at 1263 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CfCs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CfCs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CfCs.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CfCs.dat") ==> Suspected discontinuity encountered at r=1.46500013e+01 (|T^5| = 2.33551372e+00) ----------------------------------------------------------------------------------------------------- DIMER Cf--Cu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.99999870e+00 -1.12576115e+00 34 68 none Cutoff separation: 1.06907950e+01 -7.99137449e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -7.99137449e-13 yes 1st-Deriv 6.17299607e-04 ** NO ** 2nd-Deriv -4.04019334e-04 ** NO ** 3rd-Deriv 3.02124820e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.50000,10.69079] at 920 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CfCu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CfCu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CfCu.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CfCu.dat") ==> Suspected discontinuity encountered at r=1.51999935e+00 (|T^5| = 6.59997982e+00) ==> Suspected discontinuity encountered at r=1.52999935e+00 (|T^5| = 5.77789899e+00) ==> Suspected discontinuity encountered at r=1.53999935e+00 (|T^5| = 5.09023379e+00) ==> Suspected discontinuity encountered at r=1.54999935e+00 (|T^5| = 4.46376501e+00) ==> Suspected discontinuity encountered at r=1.55999935e+00 (|T^5| = 3.91147762e+00) ==> Suspected discontinuity encountered at r=1.56999935e+00 (|T^5| = 3.48064980e+00) ==> Suspected discontinuity encountered at r=1.57999935e+00 (|T^5| = 3.02842473e+00) ==> Suspected discontinuity encountered at r=1.58999935e+00 (|T^5| = 2.69362542e+00) ==> Suspected discontinuity encountered at r=1.59999935e+00 (|T^5| = 2.36739101e+00) ==> Suspected discontinuity encountered at r=1.60999935e+00 (|T^5| = 2.09759872e+00) ==> Suspected discontinuity encountered at r=1.61999935e+00 (|T^5| = 1.84194558e+00) ==> Suspected discontinuity encountered at r=1.62999935e+00 (|T^5| = 1.64314974e+00) ==> Suspected discontinuity encountered at r=1.63999935e+00 (|T^5| = 1.44365885e+00) ==> Suspected discontinuity encountered at r=1.64999935e+00 (|T^5| = 1.28621072e+00) ==> Suspected discontinuity encountered at r=1.65999935e+00 (|T^5| = 1.13260211e+00) ==> Suspected discontinuity encountered at r=1.66999935e+00 (|T^5| = 1.01409911e+00) ==> Suspected discontinuity encountered at r=1.06599994e+01 (|T^5| = 3.95680047e+00) ----------------------------------------------------------------------------------------------------- DIMER Cf--Db ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.17000120e+00 -1.49443236e+00 33 66 none Cutoff separation: 1.12966000e+01 -2.87712779e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.87712779e-13 yes 1st-Deriv 7.75518059e-04 ** NO ** 2nd-Deriv -4.80352785e-04 ** NO ** 3rd-Deriv 3.39943543e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.58500,11.29660] at 972 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CfDb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CfDb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CfDb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CfDb.dat") ==> Suspected discontinuity encountered at r=1.60500060e+00 (|T^5| = 5.71766939e+00) ==> Suspected discontinuity encountered at r=1.61500060e+00 (|T^5| = 5.08631331e+00) ==> Suspected discontinuity encountered at r=1.62500060e+00 (|T^5| = 4.45482540e+00) ==> Suspected discontinuity encountered at r=1.63500060e+00 (|T^5| = 3.96588086e+00) ==> Suspected discontinuity encountered at r=1.64500060e+00 (|T^5| = 3.51010424e+00) ==> Suspected discontinuity encountered at r=1.65500060e+00 (|T^5| = 3.10085753e+00) ==> Suspected discontinuity encountered at r=1.66500060e+00 (|T^5| = 2.76192957e+00) ==> Suspected discontinuity encountered at r=1.67500060e+00 (|T^5| = 2.43813072e+00) ==> Suspected discontinuity encountered at r=1.68500060e+00 (|T^5| = 2.17184604e+00) ==> Suspected discontinuity encountered at r=1.69500060e+00 (|T^5| = 1.92300836e+00) ==> Suspected discontinuity encountered at r=1.70500060e+00 (|T^5| = 1.74361563e+00) ==> Suspected discontinuity encountered at r=1.71500060e+00 (|T^5| = 1.50236762e+00) ==> Suspected discontinuity encountered at r=1.72500060e+00 (|T^5| = 1.35938422e+00) ==> Suspected discontinuity encountered at r=1.73500060e+00 (|T^5| = 1.21223969e+00) ==> Suspected discontinuity encountered at r=1.74500060e+00 (|T^5| = 1.09226062e+00) ==> Suspected discontinuity encountered at r=1.12650006e+01 (|T^5| = 9.42306090e+00) ----------------------------------------------------------------------------------------------------- DIMER Cf--Ds ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.95999976e+00 -1.32352420e+00 34 69 none Cutoff separation: 1.05482500e+01 -5.89674273e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -5.89674273e-12 yes 1st-Deriv 7.35550348e-04 ** NO ** 2nd-Deriv -4.87919461e-04 ** NO ** 3rd-Deriv 3.69795793e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.48000,10.54825] at 907 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CfDs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CfDs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CfDs.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CfDs.dat") ==> Suspected discontinuity encountered at r=1.49999988e+00 (|T^5| = 8.57950748e+00) ==> Suspected discontinuity encountered at r=1.50999988e+00 (|T^5| = 7.53855774e+00) ==> Suspected discontinuity encountered at r=1.51999988e+00 (|T^5| = 6.59361454e+00) ==> Suspected discontinuity encountered at r=1.52999988e+00 (|T^5| = 5.79165882e+00) ==> Suspected discontinuity encountered at r=1.53999988e+00 (|T^5| = 5.07760269e+00) ==> Suspected discontinuity encountered at r=1.54999988e+00 (|T^5| = 4.47160133e+00) ==> Suspected discontinuity encountered at r=1.55999988e+00 (|T^5| = 3.93446155e+00) ==> Suspected discontinuity encountered at r=1.56999988e+00 (|T^5| = 3.45597625e+00) ==> Suspected discontinuity encountered at r=1.57999988e+00 (|T^5| = 3.04275008e+00) ==> Suspected discontinuity encountered at r=1.58999988e+00 (|T^5| = 2.69735160e+00) ==> Suspected discontinuity encountered at r=1.59999988e+00 (|T^5| = 2.36631201e+00) ==> Suspected discontinuity encountered at r=1.60999988e+00 (|T^5| = 2.09331626e+00) ==> Suspected discontinuity encountered at r=1.61999988e+00 (|T^5| = 1.85691046e+00) ==> Suspected discontinuity encountered at r=1.62999988e+00 (|T^5| = 1.62958420e+00) ==> Suspected discontinuity encountered at r=1.63999988e+00 (|T^5| = 1.45508489e+00) ==> Suspected discontinuity encountered at r=1.64999988e+00 (|T^5| = 1.28084811e+00) ==> Suspected discontinuity encountered at r=1.65999988e+00 (|T^5| = 1.13897549e+00) ==> Suspected discontinuity encountered at r=1.66999988e+00 (|T^5| = 1.00878449e+00) ----------------------------------------------------------------------------------------------------- DIMER Cf--Dy ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.59999957e+00 -6.54004512e-01 33 66 none Cutoff separation: 1.28289500e+01 -1.01441967e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.01441967e-12 yes 1st-Deriv 2.98848447e-04 ** NO ** 2nd-Deriv -1.62995660e-04 ** NO ** 3rd-Deriv 1.01573208e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.80000,12.82895] at 1103 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CfDy.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CfDy.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CfDy.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CfDy.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Cf--Er ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.57000177e+00 -6.76694024e-01 33 66 none Cutoff separation: 1.27220500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.11814705e-04 ** NO ** 2nd-Deriv -1.71496885e-04 ** NO ** 3rd-Deriv 1.07764397e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.78500,12.72205] at 1094 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CfEr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CfEr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CfEr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CfEr.dat") ==> Suspected discontinuity encountered at r=1.80500088e+00 (|T^5| = 1.02829678e+00) ----------------------------------------------------------------------------------------------------- DIMER Cf--Es ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.33000255e+00 -6.20443161e-01 33 66 none Cutoff separation: 1.18668000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.06497764e-04 ** NO ** 2nd-Deriv -1.80723629e-04 ** NO ** 3rd-Deriv 1.21720235e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.66500,11.86680] at 1021 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CfEs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CfEs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CfEs.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CfEs.dat") ==> Suspected discontinuity encountered at r=1.68500127e+00 (|T^5| = 1.62379832e+00) ==> Suspected discontinuity encountered at r=1.69500127e+00 (|T^5| = 1.44705680e+00) ==> Suspected discontinuity encountered at r=1.70500127e+00 (|T^5| = 1.30288647e+00) ==> Suspected discontinuity encountered at r=1.71500127e+00 (|T^5| = 1.12414936e+00) ==> Suspected discontinuity encountered at r=1.72500127e+00 (|T^5| = 1.02947143e+00) ==> Suspected discontinuity encountered at r=1.18350013e+01 (|T^5| = 3.97039101e+00) ----------------------------------------------------------------------------------------------------- DIMER Cf--Eu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.66000078e+00 -5.16216285e-01 34 68 none Cutoff separation: 1.30427500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.32021267e-04 ** NO ** 2nd-Deriv -1.24475708e-04 ** NO ** 3rd-Deriv 7.62702300e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.83000,13.04275] at 1122 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CfEu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CfEu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CfEu.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CfEu.dat") ==> Suspected discontinuity encountered at r=1.30100004e+01 (|T^5| = 3.72253173e+00) ----------------------------------------------------------------------------------------------------- DIMER Cf--F ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.24999762e+00 -9.97702014e-01 31 62 none Cutoff separation: 8.01810000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 7.29434255e-04 ** NO ** 2nd-Deriv -6.36573992e-04 ** NO ** 3rd-Deriv 6.34493025e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.12500,8.01810] at 690 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CfF.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CfF.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CfF.dat") ==> Suspected discontinuity encountered at r=1.14499881e+00 (|T^5| = 3.17409482e+00) ==> Suspected discontinuity encountered at r=1.15499881e+00 (|T^5| = 2.69222831e+00) ==> Suspected discontinuity encountered at r=1.16499881e+00 (|T^5| = 2.28674283e+00) ==> Suspected discontinuity encountered at r=1.17499881e+00 (|T^5| = 1.94502384e+00) ==> Suspected discontinuity encountered at r=1.18499881e+00 (|T^5| = 1.65663550e+00) ==> Suspected discontinuity encountered at r=1.19499881e+00 (|T^5| = 1.41289206e+00) ==> Suspected discontinuity encountered at r=1.20499881e+00 (|T^5| = 1.20661237e+00) ==> Suspected discontinuity encountered at r=1.21499881e+00 (|T^5| = 1.03177733e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CfF.dat") ==> Suspected discontinuity encountered at r=1.14499881e+00 (|T^5| = 5.24986836e+01) ==> Suspected discontinuity encountered at r=1.15499881e+00 (|T^5| = 4.41351238e+01) ==> Suspected discontinuity encountered at r=1.16499881e+00 (|T^5| = 3.71714742e+01) ==> Suspected discontinuity encountered at r=1.17499881e+00 (|T^5| = 3.13498602e+01) ==> Suspected discontinuity encountered at r=1.18499881e+00 (|T^5| = 2.64724180e+01) ==> Suspected discontinuity encountered at r=1.19499881e+00 (|T^5| = 2.23930712e+01) ==> Suspected discontinuity encountered at r=1.20499881e+00 (|T^5| = 1.89698847e+01) ==> Suspected discontinuity encountered at r=1.21499881e+00 (|T^5| = 1.60799337e+01) ==> Suspected discontinuity encountered at r=1.22499881e+00 (|T^5| = 1.36597701e+01) ==> Suspected discontinuity encountered at r=1.23499881e+00 (|T^5| = 1.16194970e+01) ==> Suspected discontinuity encountered at r=1.24499881e+00 (|T^5| = 9.88734095e+00) ==> Suspected discontinuity encountered at r=1.25499881e+00 (|T^5| = 8.43353107e+00) ==> Suspected discontinuity encountered at r=1.26499881e+00 (|T^5| = 7.19943549e+00) ==> Suspected discontinuity encountered at r=1.27499881e+00 (|T^5| = 6.14927842e+00) ==> Suspected discontinuity encountered at r=1.28499881e+00 (|T^5| = 5.26906470e+00) ==> Suspected discontinuity encountered at r=1.29499881e+00 (|T^5| = 4.50740313e+00) ==> Suspected discontinuity encountered at r=1.30499881e+00 (|T^5| = 3.87187851e+00) ==> Suspected discontinuity encountered at r=1.31499881e+00 (|T^5| = 3.32028618e+00) ==> Suspected discontinuity encountered at r=1.32499881e+00 (|T^5| = 2.85972924e+00) ==> Suspected discontinuity encountered at r=1.33499881e+00 (|T^5| = 2.45721181e+00) ==> Suspected discontinuity encountered at r=1.34499881e+00 (|T^5| = 2.12068499e+00) ==> Suspected discontinuity encountered at r=1.35499881e+00 (|T^5| = 1.82539950e+00) ==> Suspected discontinuity encountered at r=1.36499881e+00 (|T^5| = 1.58240406e+00) ==> Suspected discontinuity encountered at r=1.37499881e+00 (|T^5| = 1.36105797e+00) ==> Suspected discontinuity encountered at r=1.38499881e+00 (|T^5| = 1.18347490e+00) ==> Suspected discontinuity encountered at r=1.39499881e+00 (|T^5| = 1.02202448e+00) ==> Suspected discontinuity encountered at r=7.98499881e+00 (|T^5| = 5.73052302e+00) ----------------------------------------------------------------------------------------------------- DIMER Cf--Fe ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.99999870e+00 -8.56824268e-01 34 69 none Cutoff separation: 1.06907950e+01 -6.08228745e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -6.08228745e-13 yes 1st-Deriv 4.69830820e-04 ** NO ** 2nd-Deriv -3.07501792e-04 ** NO ** 3rd-Deriv 2.29949202e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.50000,10.69079] at 920 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CfFe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CfFe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CfFe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CfFe.dat") ==> Suspected discontinuity encountered at r=1.51999935e+00 (|T^5| = 5.02347469e+00) ==> Suspected discontinuity encountered at r=1.52999935e+00 (|T^5| = 4.39790334e+00) ==> Suspected discontinuity encountered at r=1.53999935e+00 (|T^5| = 3.87359705e+00) ==> Suspected discontinuity encountered at r=1.54999935e+00 (|T^5| = 3.39720035e+00) ==> Suspected discontinuity encountered at r=1.55999935e+00 (|T^5| = 2.97863701e+00) ==> Suspected discontinuity encountered at r=1.56999935e+00 (|T^5| = 2.64664448e+00) ==> Suspected discontinuity encountered at r=1.57999935e+00 (|T^5| = 2.30752570e+00) ==> Suspected discontinuity encountered at r=1.58999935e+00 (|T^5| = 2.04826202e+00) ==> Suspected discontinuity encountered at r=1.59999935e+00 (|T^5| = 1.80245633e+00) ==> Suspected discontinuity encountered at r=1.60999935e+00 (|T^5| = 1.59707548e+00) ==> Suspected discontinuity encountered at r=1.61999935e+00 (|T^5| = 1.40092914e+00) ==> Suspected discontinuity encountered at r=1.62999935e+00 (|T^5| = 1.25109587e+00) ==> Suspected discontinuity encountered at r=1.63999935e+00 (|T^5| = 1.09914161e+00) ==> Suspected discontinuity encountered at r=1.06599994e+01 (|T^5| = 3.01154705e+00) ----------------------------------------------------------------------------------------------------- DIMER Cf--Fl ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.10999998e+00 -6.92235228e-01 33 66 none Cutoff separation: 1.10828000e+01 -8.68593283e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -8.68593283e-13 yes 1st-Deriv 3.66153256e-04 ** NO ** 2nd-Deriv -2.31168979e-04 ** NO ** 3rd-Deriv 1.66753253e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.55500,11.08280] at 953 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CfFl.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CfFl.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CfFl.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CfFl.dat") ==> Suspected discontinuity encountered at r=1.57499999e+00 (|T^5| = 3.06147237e+00) ==> Suspected discontinuity encountered at r=1.58499999e+00 (|T^5| = 2.72368933e+00) ==> Suspected discontinuity encountered at r=1.59499999e+00 (|T^5| = 2.37943346e+00) ==> Suspected discontinuity encountered at r=1.60499999e+00 (|T^5| = 2.11257632e+00) ==> Suspected discontinuity encountered at r=1.61499999e+00 (|T^5| = 1.86684580e+00) ==> Suspected discontinuity encountered at r=1.62499999e+00 (|T^5| = 1.64579692e+00) ==> Suspected discontinuity encountered at r=1.63499999e+00 (|T^5| = 1.45739786e+00) ==> Suspected discontinuity encountered at r=1.64499999e+00 (|T^5| = 1.29351853e+00) ==> Suspected discontinuity encountered at r=1.65499999e+00 (|T^5| = 1.14333427e+00) ==> Suspected discontinuity encountered at r=1.66499999e+00 (|T^5| = 1.01294031e+00) ----------------------------------------------------------------------------------------------------- DIMER Cf--Fm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.34999920e+00 -6.41968318e-01 33 66 none Cutoff separation: 1.19380500e+01 -1.53590248e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.53590248e-13 yes 1st-Deriv 3.15240075e-04 ** NO ** 2nd-Deriv -1.84766902e-04 ** NO ** 3rd-Deriv 1.23732854e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.67500,11.93805] at 1027 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CfFm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CfFm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CfFm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CfFm.dat") ==> Suspected discontinuity encountered at r=1.69499960e+00 (|T^5| = 1.58947234e+00) ==> Suspected discontinuity encountered at r=1.70499960e+00 (|T^5| = 1.45658763e+00) ==> Suspected discontinuity encountered at r=1.71499960e+00 (|T^5| = 1.25984848e+00) ==> Suspected discontinuity encountered at r=1.72499960e+00 (|T^5| = 1.12240772e+00) ==> Suspected discontinuity encountered at r=1.73499960e+00 (|T^5| = 1.01894954e+00) ==> Suspected discontinuity encountered at r=1.19049996e+01 (|T^5| = 3.93432199e+00) ----------------------------------------------------------------------------------------------------- DIMER Cf--Fr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.27999830e+00 -4.82105039e-01 34 68 none Cutoff separation: 1.52522000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.85297267e-04 ** NO ** 2nd-Deriv -8.50084547e-05 ** NO ** 3rd-Deriv 4.45398764e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [2.14000,15.25220] at 1312 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CfFr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CfFr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CfFr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CfFr.dat") ==> Suspected discontinuity encountered at r=1.52199992e+01 (|T^5| = 2.25980325e+00) ----------------------------------------------------------------------------------------------------- DIMER Cf--Ga ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.89999856e+00 -8.12176688e-01 34 68 none Cutoff separation: 1.03344350e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 4.60705493e-04 ** NO ** 2nd-Deriv -3.11928746e-04 ** NO ** 3rd-Deriv 2.41284939e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.45000,10.33444] at 889 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CfGa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CfGa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CfGa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CfGa.dat") ==> Suspected discontinuity encountered at r=1.46999928e+00 (|T^5| = 6.16566520e+00) ==> Suspected discontinuity encountered at r=1.47999928e+00 (|T^5| = 5.39450429e+00) ==> Suspected discontinuity encountered at r=1.48999928e+00 (|T^5| = 4.71307137e+00) ==> Suspected discontinuity encountered at r=1.49999928e+00 (|T^5| = 4.12077895e+00) ==> Suspected discontinuity encountered at r=1.50999928e+00 (|T^5| = 3.61122706e+00) ==> Suspected discontinuity encountered at r=1.51999928e+00 (|T^5| = 3.17421321e+00) ==> Suspected discontinuity encountered at r=1.52999928e+00 (|T^5| = 2.76722164e+00) ==> Suspected discontinuity encountered at r=1.53999928e+00 (|T^5| = 2.44886287e+00) ==> Suspected discontinuity encountered at r=1.54999928e+00 (|T^5| = 2.13863765e+00) ==> Suspected discontinuity encountered at r=1.55999928e+00 (|T^5| = 1.88873743e+00) ==> Suspected discontinuity encountered at r=1.56999928e+00 (|T^5| = 1.66005115e+00) ==> Suspected discontinuity encountered at r=1.57999928e+00 (|T^5| = 1.46189253e+00) ==> Suspected discontinuity encountered at r=1.58999928e+00 (|T^5| = 1.28985017e+00) ==> Suspected discontinuity encountered at r=1.59999928e+00 (|T^5| = 1.13976594e+00) ==> Suspected discontinuity encountered at r=1.60999928e+00 (|T^5| = 1.00283555e+00) ----------------------------------------------------------------------------------------------------- DIMER Cf--Gd ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.63999851e+00 -1.14078299e+00 35 70 none Cutoff separation: 1.29715000e+01 -1.35205822e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.35205822e-12 yes 1st-Deriv 5.15551699e-04 ** NO ** 2nd-Deriv -2.78098196e-04 ** NO ** 3rd-Deriv 1.71396603e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.82000,12.97150] at 1116 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CfGd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CfGd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CfGd.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CfGd.dat") ==> Suspected discontinuity encountered at r=1.83999925e+00 (|T^5| = 1.48868851e+00) ==> Suspected discontinuity encountered at r=1.84999925e+00 (|T^5| = 1.35258880e+00) ==> Suspected discontinuity encountered at r=1.85999925e+00 (|T^5| = 1.22194293e+00) ==> Suspected discontinuity encountered at r=1.86999925e+00 (|T^5| = 1.08002309e+00) ==> Suspected discontinuity encountered at r=1.29399993e+01 (|T^5| = 5.06380034e+00) ----------------------------------------------------------------------------------------------------- DIMER Cf--Ge ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.88000190e+00 -1.29407145e+00 34 68 none Cutoff separation: 1.02631650e+01 -3.35450114e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -3.35450114e-12 yes 1st-Deriv 7.39161059e-04 ** NO ** 2nd-Deriv -5.03934297e-04 ** NO ** 3rd-Deriv 3.92542645e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.44000,10.26316] at 883 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CfGe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CfGe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CfGe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CfGe.dat") ==> Suspected discontinuity encountered at r=1.46000095e+00 (|T^5| = 1.03802800e+01) ==> Suspected discontinuity encountered at r=1.47000095e+00 (|T^5| = 9.02990183e+00) ==> Suspected discontinuity encountered at r=1.48000095e+00 (|T^5| = 7.92289845e+00) ==> Suspected discontinuity encountered at r=1.49000095e+00 (|T^5| = 6.88926000e+00) ==> Suspected discontinuity encountered at r=1.50000095e+00 (|T^5| = 6.06289324e+00) ==> Suspected discontinuity encountered at r=1.51000095e+00 (|T^5| = 5.29240772e+00) ==> Suspected discontinuity encountered at r=1.52000095e+00 (|T^5| = 4.64147239e+00) ==> Suspected discontinuity encountered at r=1.53000095e+00 (|T^5| = 4.07080851e+00) ==> Suspected discontinuity encountered at r=1.54000095e+00 (|T^5| = 3.58163499e+00) ==> Suspected discontinuity encountered at r=1.55000095e+00 (|T^5| = 3.14522713e+00) ==> Suspected discontinuity encountered at r=1.56000095e+00 (|T^5| = 2.76236788e+00) ==> Suspected discontinuity encountered at r=1.57000095e+00 (|T^5| = 2.43441956e+00) ==> Suspected discontinuity encountered at r=1.58000095e+00 (|T^5| = 2.14632247e+00) ==> Suspected discontinuity encountered at r=1.59000095e+00 (|T^5| = 1.89208256e+00) ==> Suspected discontinuity encountered at r=1.60000095e+00 (|T^5| = 1.66590700e+00) ==> Suspected discontinuity encountered at r=1.61000095e+00 (|T^5| = 1.47708466e+00) ==> Suspected discontinuity encountered at r=1.62000095e+00 (|T^5| = 1.29966697e+00) ==> Suspected discontinuity encountered at r=1.63000095e+00 (|T^5| = 1.15458395e+00) ==> Suspected discontinuity encountered at r=1.64000095e+00 (|T^5| = 1.01844517e+00) ==> Suspected discontinuity encountered at r=1.02300010e+01 (|T^5| = 7.40409546e+00) ----------------------------------------------------------------------------------------------------- DIMER Cf--H ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.99000006e+00 -1.66600233e+00 32 64 none Cutoff separation: 7.09156500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.37718608e-03 ** NO ** 2nd-Deriv -1.35887161e-03 ** NO ** 3rd-Deriv 1.53092947e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [0.99500,7.09157] at 610 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CfH.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CfH.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CfH.dat") ==> Suspected discontinuity encountered at r=1.01500003e+00 (|T^5| = 1.18821980e+01) ==> Suspected discontinuity encountered at r=1.02500003e+00 (|T^5| = 9.86970190e+00) ==> Suspected discontinuity encountered at r=1.03500003e+00 (|T^5| = 8.21280370e+00) ==> Suspected discontinuity encountered at r=1.04500003e+00 (|T^5| = 6.84606509e+00) ==> Suspected discontinuity encountered at r=1.05500003e+00 (|T^5| = 5.71664380e+00) ==> Suspected discontinuity encountered at r=1.06500003e+00 (|T^5| = 4.78160875e+00) ==> Suspected discontinuity encountered at r=1.07500003e+00 (|T^5| = 4.00616977e+00) ==> Suspected discontinuity encountered at r=1.08500003e+00 (|T^5| = 3.36195543e+00) ==> Suspected discontinuity encountered at r=1.09500003e+00 (|T^5| = 2.82584354e+00) ==> Suspected discontinuity encountered at r=1.10500003e+00 (|T^5| = 2.37896703e+00) ==> Suspected discontinuity encountered at r=1.11500003e+00 (|T^5| = 2.00583509e+00) ==> Suspected discontinuity encountered at r=1.12500003e+00 (|T^5| = 1.69379897e+00) ==> Suspected discontinuity encountered at r=1.13500003e+00 (|T^5| = 1.43243021e+00) ==> Suspected discontinuity encountered at r=1.14500003e+00 (|T^5| = 1.21316324e+00) ==> Suspected discontinuity encountered at r=1.15500003e+00 (|T^5| = 1.02893989e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CfH.dat") ==> Suspected discontinuity encountered at r=1.01500003e+00 (|T^5| = 2.21572594e+02) ==> Suspected discontinuity encountered at r=1.02500003e+00 (|T^5| = 1.82257478e+02) ==> Suspected discontinuity encountered at r=1.03500003e+00 (|T^5| = 1.50235236e+02) ==> Suspected discontinuity encountered at r=1.04500003e+00 (|T^5| = 1.23995578e+02) ==> Suspected discontinuity encountered at r=1.05500003e+00 (|T^5| = 1.02604020e+02) ==> Suspected discontinuity encountered at r=1.06500003e+00 (|T^5| = 8.49928183e+01) ==> Suspected discontinuity encountered at r=1.07500003e+00 (|T^5| = 7.05697561e+01) ==> Suspected discontinuity encountered at r=1.08500003e+00 (|T^5| = 5.86605348e+01) ==> Suspected discontinuity encountered at r=1.09500003e+00 (|T^5| = 4.88751088e+01) ==> Suspected discontinuity encountered at r=1.10500003e+00 (|T^5| = 4.07673837e+01) ==> Suspected discontinuity encountered at r=1.11500003e+00 (|T^5| = 3.40675555e+01) ==> Suspected discontinuity encountered at r=1.12500003e+00 (|T^5| = 2.85129432e+01) ==> Suspected discontinuity encountered at r=1.13500003e+00 (|T^5| = 2.39069077e+01) ==> Suspected discontinuity encountered at r=1.14500003e+00 (|T^5| = 2.00652319e+01) ==> Suspected discontinuity encountered at r=1.15500003e+00 (|T^5| = 1.68757554e+01) ==> Suspected discontinuity encountered at r=1.16500003e+00 (|T^5| = 1.42120754e+01) ==> Suspected discontinuity encountered at r=1.17500003e+00 (|T^5| = 1.19799917e+01) ==> Suspected discontinuity encountered at r=1.18500003e+00 (|T^5| = 1.01244036e+01) ==> Suspected discontinuity encountered at r=1.19500003e+00 (|T^5| = 8.55832939e+00) ==> Suspected discontinuity encountered at r=1.20500003e+00 (|T^5| = 7.24820377e+00) ==> Suspected discontinuity encountered at r=1.21500003e+00 (|T^5| = 6.14852902e+00) ==> Suspected discontinuity encountered at r=1.22500003e+00 (|T^5| = 5.22199905e+00) ==> Suspected discontinuity encountered at r=1.23500003e+00 (|T^5| = 4.43732088e+00) ==> Suspected discontinuity encountered at r=1.24500003e+00 (|T^5| = 3.78077228e+00) ==> Suspected discontinuity encountered at r=1.25500003e+00 (|T^5| = 3.22260563e+00) ==> Suspected discontinuity encountered at r=1.26500003e+00 (|T^5| = 2.75022453e+00) ==> Suspected discontinuity encountered at r=1.27500003e+00 (|T^5| = 2.35091316e+00) ==> Suspected discontinuity encountered at r=1.28500003e+00 (|T^5| = 2.01168090e+00) ==> Suspected discontinuity encountered at r=1.29500003e+00 (|T^5| = 1.72318858e+00) ==> Suspected discontinuity encountered at r=1.30500003e+00 (|T^5| = 1.47823478e+00) ==> Suspected discontinuity encountered at r=1.31500003e+00 (|T^5| = 1.26956778e+00) ==> Suspected discontinuity encountered at r=1.32500003e+00 (|T^5| = 1.09093261e+00) ----------------------------------------------------------------------------------------------------- DIMER Cf--He ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.96000001e+00 -2.41650331e-02 32 64 none Cutoff separation: 6.98465500e+00 -4.13793857e-14 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -4.13793857e-14 yes 1st-Deriv 2.02816124e-05 ** NO ** 2nd-Deriv -2.03176592e-05 ** NO ** 3rd-Deriv 2.32553538e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [0.98000,6.98465] at 601 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CfHe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CfHe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CfHe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CfHe.dat") ==> Suspected discontinuity encountered at r=1.00000001e+00 (|T^5| = 3.60293428e+00) ==> Suspected discontinuity encountered at r=1.01000001e+00 (|T^5| = 2.95522388e+00) ==> Suspected discontinuity encountered at r=1.02000001e+00 (|T^5| = 2.42866061e+00) ==> Suspected discontinuity encountered at r=1.03000001e+00 (|T^5| = 1.99937437e+00) ==> Suspected discontinuity encountered at r=1.04000001e+00 (|T^5| = 1.64952073e+00) ==> Suspected discontinuity encountered at r=1.05000001e+00 (|T^5| = 1.36285941e+00) ==> Suspected discontinuity encountered at r=1.06000001e+00 (|T^5| = 1.12862139e+00) ----------------------------------------------------------------------------------------------------- DIMER Cf--Hf ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.43000269e+00 -1.44332489e+00 33 66 none Cutoff separation: 1.22231500e+01 -1.30582090e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.30582090e-12 yes 1st-Deriv 6.92216953e-04 ** NO ** 2nd-Deriv -3.96255442e-04 ** NO ** 3rd-Deriv 2.59170959e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.71500,12.22315] at 1051 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CfHf.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CfHf.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CfHf.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CfHf.dat") ==> Suspected discontinuity encountered at r=1.73500134e+00 (|T^5| = 3.05203704e+00) ==> Suspected discontinuity encountered at r=1.74500134e+00 (|T^5| = 2.67115055e+00) ==> Suspected discontinuity encountered at r=1.75500134e+00 (|T^5| = 2.40764674e+00) ==> Suspected discontinuity encountered at r=1.76500134e+00 (|T^5| = 2.13347043e+00) ==> Suspected discontinuity encountered at r=1.77500134e+00 (|T^5| = 1.92682383e+00) ==> Suspected discontinuity encountered at r=1.78500134e+00 (|T^5| = 1.68810368e+00) ==> Suspected discontinuity encountered at r=1.79500134e+00 (|T^5| = 1.54752028e+00) ==> Suspected discontinuity encountered at r=1.80500134e+00 (|T^5| = 1.35750353e+00) ==> Suspected discontinuity encountered at r=1.81500134e+00 (|T^5| = 1.24127929e+00) ==> Suspected discontinuity encountered at r=1.82500134e+00 (|T^5| = 1.07481520e+00) ==> Suspected discontinuity encountered at r=1.83500134e+00 (|T^5| = 1.00776261e+00) ----------------------------------------------------------------------------------------------------- DIMER Cf--Hg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.99999870e+00 -1.67777520e-01 34 68 none Cutoff separation: 1.06907950e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 9.19990132e-05 ** NO ** 2nd-Deriv -6.02143841e-05 ** NO ** 3rd-Deriv 4.49965325e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.50000,10.69080] at 920 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CfHg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CfHg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CfHg.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CfHg.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Cf--Ho ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.59999957e+00 -6.54004512e-01 33 66 none Cutoff separation: 1.28289500e+01 -1.01441967e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.01441967e-12 yes 1st-Deriv 2.98848447e-04 ** NO ** 2nd-Deriv -1.62995660e-04 ** NO ** 3rd-Deriv 1.01573208e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.80000,12.82895] at 1103 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CfHo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CfHo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CfHo.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CfHo.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Cf--Hs ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.02000098e+00 -1.54203371e+00 34 68 none Cutoff separation: 1.07620650e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 8.39963029e-04 ** NO ** 2nd-Deriv -5.46178663e-04 ** NO ** 3rd-Deriv 4.05456279e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.51000,10.76207] at 926 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CfHs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CfHs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CfHs.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CfHs.dat") ==> Suspected discontinuity encountered at r=1.53000049e+00 (|T^5| = 8.59379234e+00) ==> Suspected discontinuity encountered at r=1.54000049e+00 (|T^5| = 7.53102442e+00) ==> Suspected discontinuity encountered at r=1.55000049e+00 (|T^5| = 6.62036398e+00) ==> Suspected discontinuity encountered at r=1.56000049e+00 (|T^5| = 5.83195992e+00) ==> Suspected discontinuity encountered at r=1.57000049e+00 (|T^5| = 5.12970916e+00) ==> Suspected discontinuity encountered at r=1.58000049e+00 (|T^5| = 4.51035274e+00) ==> Suspected discontinuity encountered at r=1.59000049e+00 (|T^5| = 3.99350923e+00) ==> Suspected discontinuity encountered at r=1.60000049e+00 (|T^5| = 3.51246578e+00) ==> Suspected discontinuity encountered at r=1.61000049e+00 (|T^5| = 3.10318438e+00) ==> Suspected discontinuity encountered at r=1.62000049e+00 (|T^5| = 2.74519065e+00) ==> Suspected discontinuity encountered at r=1.63000049e+00 (|T^5| = 2.43252178e+00) ==> Suspected discontinuity encountered at r=1.64000049e+00 (|T^5| = 2.13699082e+00) ==> Suspected discontinuity encountered at r=1.65000049e+00 (|T^5| = 1.91508268e+00) ==> Suspected discontinuity encountered at r=1.66000049e+00 (|T^5| = 1.67822122e+00) ==> Suspected discontinuity encountered at r=1.67000049e+00 (|T^5| = 1.50023975e+00) ==> Suspected discontinuity encountered at r=1.68000049e+00 (|T^5| = 1.32743353e+00) ==> Suspected discontinuity encountered at r=1.69000049e+00 (|T^5| = 1.17825085e+00) ==> Suspected discontinuity encountered at r=1.70000049e+00 (|T^5| = 1.04756419e+00) ==> Suspected discontinuity encountered at r=1.07300005e+01 (|T^5| = 1.39087154e+01) ----------------------------------------------------------------------------------------------------- DIMER Cf--I ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.07000105e+00 -9.76813853e-01 34 68 none Cutoff separation: 1.09402450e+01 -1.12451097e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.12451097e-12 yes 1st-Deriv 5.23415976e-04 ** NO ** 2nd-Deriv -3.34761940e-04 ** NO ** 3rd-Deriv 2.44626369e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.53500,10.94024] at 941 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CfI.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CfI.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CfI.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CfI.dat") ==> Suspected discontinuity encountered at r=1.55500052e+00 (|T^5| = 4.78606044e+00) ==> Suspected discontinuity encountered at r=1.56500052e+00 (|T^5| = 4.22820112e+00) ==> Suspected discontinuity encountered at r=1.57500052e+00 (|T^5| = 3.70091920e+00) ==> Suspected discontinuity encountered at r=1.58500052e+00 (|T^5| = 3.27690190e+00) ==> Suspected discontinuity encountered at r=1.59500052e+00 (|T^5| = 2.89341930e+00) ==> Suspected discontinuity encountered at r=1.60500052e+00 (|T^5| = 2.54073961e+00) ==> Suspected discontinuity encountered at r=1.61500052e+00 (|T^5| = 2.25692381e+00) ==> Suspected discontinuity encountered at r=1.62500052e+00 (|T^5| = 1.98631620e+00) ==> Suspected discontinuity encountered at r=1.63500052e+00 (|T^5| = 1.76907910e+00) ==> Suspected discontinuity encountered at r=1.64500052e+00 (|T^5| = 1.55190444e+00) ==> Suspected discontinuity encountered at r=1.65500052e+00 (|T^5| = 1.38377388e+00) ==> Suspected discontinuity encountered at r=1.66500052e+00 (|T^5| = 1.23130904e+00) ==> Suspected discontinuity encountered at r=1.67500052e+00 (|T^5| = 1.07923739e+00) ----------------------------------------------------------------------------------------------------- DIMER Cf--In ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.09999884e+00 -7.09142275e-01 34 68 none Cutoff separation: 1.10471500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.76308595e-04 ** NO ** 2nd-Deriv -2.38348231e-04 ** NO ** 3rd-Deriv 1.72460490e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.55000,11.04715] at 950 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CfIn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CfIn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CfIn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CfIn.dat") ==> Suspected discontinuity encountered at r=1.56999942e+00 (|T^5| = 3.23104853e+00) ==> Suspected discontinuity encountered at r=1.57999942e+00 (|T^5| = 2.84072071e+00) ==> Suspected discontinuity encountered at r=1.58999942e+00 (|T^5| = 2.51476964e+00) ==> Suspected discontinuity encountered at r=1.59999942e+00 (|T^5| = 2.20114667e+00) ==> Suspected discontinuity encountered at r=1.60999942e+00 (|T^5| = 1.96622464e+00) ==> Suspected discontinuity encountered at r=1.61999942e+00 (|T^5| = 1.72046983e+00) ==> Suspected discontinuity encountered at r=1.62999942e+00 (|T^5| = 1.53016026e+00) ==> Suspected discontinuity encountered at r=1.63999942e+00 (|T^5| = 1.35116339e+00) ==> Suspected discontinuity encountered at r=1.64999942e+00 (|T^5| = 1.19987642e+00) ==> Suspected discontinuity encountered at r=1.65999942e+00 (|T^5| = 1.05870983e+00) ----------------------------------------------------------------------------------------------------- DIMER Cf--Ir ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.08999771e+00 -1.51498426e+00 34 68 none Cutoff separation: 1.10115000e+01 -3.88790562e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -3.88790562e-12 yes 1st-Deriv 8.06538388e-04 ** NO ** 2nd-Deriv -5.12500990e-04 ** NO ** 3rd-Deriv 3.72085267e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.54500,11.01150] at 947 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CfIr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CfIr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CfIr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CfIr.dat") ==> Suspected discontinuity encountered at r=1.56499885e+00 (|T^5| = 7.09548161e+00) ==> Suspected discontinuity encountered at r=1.57499885e+00 (|T^5| = 6.21100625e+00) ==> Suspected discontinuity encountered at r=1.58499885e+00 (|T^5| = 5.50268858e+00) ==> Suspected discontinuity encountered at r=1.59499885e+00 (|T^5| = 4.82152744e+00) ==> Suspected discontinuity encountered at r=1.60499885e+00 (|T^5| = 4.29300114e+00) ==> Suspected discontinuity encountered at r=1.61499885e+00 (|T^5| = 3.76407701e+00) ==> Suspected discontinuity encountered at r=1.62499885e+00 (|T^5| = 3.34413515e+00) ==> Suspected discontinuity encountered at r=1.63499885e+00 (|T^5| = 2.94335852e+00) ==> Suspected discontinuity encountered at r=1.64499885e+00 (|T^5| = 2.63147837e+00) ==> Suspected discontinuity encountered at r=1.65499885e+00 (|T^5| = 2.30216656e+00) ==> Suspected discontinuity encountered at r=1.66499885e+00 (|T^5| = 2.06363052e+00) ==> Suspected discontinuity encountered at r=1.67499885e+00 (|T^5| = 1.82063045e+00) ==> Suspected discontinuity encountered at r=1.68499885e+00 (|T^5| = 1.61795808e+00) ==> Suspected discontinuity encountered at r=1.69499885e+00 (|T^5| = 1.43551027e+00) ==> Suspected discontinuity encountered at r=1.70499885e+00 (|T^5| = 1.29733002e+00) ==> Suspected discontinuity encountered at r=1.71499885e+00 (|T^5| = 1.12575626e+00) ==> Suspected discontinuity encountered at r=1.72499885e+00 (|T^5| = 1.00796076e+00) ----------------------------------------------------------------------------------------------------- DIMER Cf--K ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.71000085e+00 -5.84829600e-01 35 70 none Cutoff separation: 1.32209500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.59315189e-04 ** NO ** 2nd-Deriv -1.37243843e-04 ** NO ** 3rd-Deriv 8.29584145e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.85500,13.22095] at 1137 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CfK.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CfK.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CfK.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CfK.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Cf--Kr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.84000296e+00 -1.03635392e-01 34 68 none Cutoff separation: 1.01206200e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 6.00294253e-05 ** NO ** 2nd-Deriv -4.15048082e-05 ** NO ** 3rd-Deriv 3.27711286e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.42000,10.12062] at 871 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CfKr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CfKr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CfKr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CfKr.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Cf--La ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.74999979e+00 -1.24472961e+00 35 70 none Cutoff separation: 1.33635000e+01 -1.13879826e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.13879826e-13 yes 1st-Deriv 5.46027232e-04 ** NO ** 2nd-Deriv -2.85897419e-04 ** NO ** 3rd-Deriv 1.71034713e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.87500,13.36350] at 1149 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CfLa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CfLa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CfLa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CfLa.dat") ==> Suspected discontinuity encountered at r=1.89499989e+00 (|T^5| = 1.29809912e+00) ==> Suspected discontinuity encountered at r=1.90499989e+00 (|T^5| = 1.18079829e+00) ==> Suspected discontinuity encountered at r=1.91499989e+00 (|T^5| = 1.06170223e+00) ----------------------------------------------------------------------------------------------------- DIMER Cf--Li ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.95999977e+00 -8.06620808e-01 34 68 none Cutoff separation: 1.05482500e+01 -1.58979405e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.58979405e-12 yes 1st-Deriv 4.48280595e-04 ** NO ** 2nd-Deriv -2.97362141e-04 ** NO ** 3rd-Deriv 2.25371764e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.48000,10.54825] at 907 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CfLi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CfLi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CfLi.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CfLi.dat") ==> Suspected discontinuity encountered at r=1.49999988e+00 (|T^5| = 5.23253431e+00) ==> Suspected discontinuity encountered at r=1.50999988e+00 (|T^5| = 4.59130072e+00) ==> Suspected discontinuity encountered at r=1.51999988e+00 (|T^5| = 4.01504871e+00) ==> Suspected discontinuity encountered at r=1.52999988e+00 (|T^5| = 3.53723185e+00) ==> Suspected discontinuity encountered at r=1.53999988e+00 (|T^5| = 3.08635871e+00) ==> Suspected discontinuity encountered at r=1.54999988e+00 (|T^5| = 2.73421794e+00) ==> Suspected discontinuity encountered at r=1.55999988e+00 (|T^5| = 2.38895709e+00) ==> Suspected discontinuity encountered at r=1.56999988e+00 (|T^5| = 2.10945728e+00) ==> Suspected discontinuity encountered at r=1.57999988e+00 (|T^5| = 1.85841389e+00) ==> Suspected discontinuity encountered at r=1.58999988e+00 (|T^5| = 1.64001393e+00) ==> Suspected discontinuity encountered at r=1.59999988e+00 (|T^5| = 1.43922432e+00) ==> Suspected discontinuity encountered at r=1.60999988e+00 (|T^5| = 1.28432681e+00) ==> Suspected discontinuity encountered at r=1.61999988e+00 (|T^5| = 1.12176530e+00) ==> Suspected discontinuity encountered at r=1.62999988e+00 (|T^5| = 1.00238972e+00) ----------------------------------------------------------------------------------------------------- DIMER Cf--Lr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.28999799e+00 -8.94140927e-01 33 66 none Cutoff separation: 1.17242500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 4.47072058e-04 ** NO ** 2nd-Deriv -2.66818781e-04 ** NO ** 3rd-Deriv 1.81884558e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.64500,11.72425] at 1008 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CfLr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CfLr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CfLr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CfLr.dat") ==> Suspected discontinuity encountered at r=1.66499900e+00 (|T^5| = 2.58602167e+00) ==> Suspected discontinuity encountered at r=1.67499900e+00 (|T^5| = 2.27650537e+00) ==> Suspected discontinuity encountered at r=1.68499900e+00 (|T^5| = 2.03132418e+00) ==> Suspected discontinuity encountered at r=1.69499900e+00 (|T^5| = 1.79506567e+00) ==> Suspected discontinuity encountered at r=1.70499900e+00 (|T^5| = 1.63269900e+00) ==> Suspected discontinuity encountered at r=1.71499900e+00 (|T^5| = 1.39536039e+00) ==> Suspected discontinuity encountered at r=1.72499900e+00 (|T^5| = 1.28464248e+00) ==> Suspected discontinuity encountered at r=1.73499900e+00 (|T^5| = 1.12745304e+00) ==> Suspected discontinuity encountered at r=1.74499900e+00 (|T^5| = 1.00752768e+00) ----------------------------------------------------------------------------------------------------- DIMER Cf--Lu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.54999950e+00 -9.42507275e-01 33 66 none Cutoff separation: 1.26507500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 4.36750822e-04 ** NO ** 2nd-Deriv -2.41572238e-04 ** NO ** 3rd-Deriv 1.52602239e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.77500,12.65075] at 1088 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CfLu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CfLu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CfLu.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CfLu.dat") ==> Suspected discontinuity encountered at r=1.79499975e+00 (|T^5| = 1.52410247e+00) ==> Suspected discontinuity encountered at r=1.80499975e+00 (|T^5| = 1.34207020e+00) ==> Suspected discontinuity encountered at r=1.81499975e+00 (|T^5| = 1.21015643e+00) ==> Suspected discontinuity encountered at r=1.82499975e+00 (|T^5| = 1.08836815e+00) ----------------------------------------------------------------------------------------------------- DIMER Cf--Lv ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.43000269e+00 -1.02939777e+00 33 66 none Cutoff separation: 1.22231500e+01 -9.31327931e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -9.31327931e-13 yes 1st-Deriv 4.93697984e-04 ** NO ** 2nd-Deriv -2.82614449e-04 ** NO ** 3rd-Deriv 1.84844043e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.71500,12.22315] at 1051 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CfLv.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CfLv.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CfLv.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CfLv.dat") ==> Suspected discontinuity encountered at r=1.73500134e+00 (|T^5| = 2.17788709e+00) ==> Suspected discontinuity encountered at r=1.74500134e+00 (|T^5| = 1.90431070e+00) ==> Suspected discontinuity encountered at r=1.75500134e+00 (|T^5| = 1.71759577e+00) ==> Suspected discontinuity encountered at r=1.76500134e+00 (|T^5| = 1.52129996e+00) ==> Suspected discontinuity encountered at r=1.77500134e+00 (|T^5| = 1.37404183e+00) ==> Suspected discontinuity encountered at r=1.78500134e+00 (|T^5| = 1.20459870e+00) ==> Suspected discontinuity encountered at r=1.79500134e+00 (|T^5| = 1.10266335e+00) ----------------------------------------------------------------------------------------------------- DIMER Cf--Mc ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.29999914e+00 -1.07715509e+00 33 67 none Cutoff separation: 1.17598500e+01 -1.18337046e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.18337046e-12 yes 1st-Deriv 5.36960174e-04 ** NO ** 2nd-Deriv -3.19489390e-04 ** NO ** 3rd-Deriv 2.17194536e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.65000,11.75985] at 1011 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CfMc.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CfMc.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CfMc.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CfMc.dat") ==> Suspected discontinuity encountered at r=1.66999957e+00 (|T^5| = 3.04255001e+00) ==> Suspected discontinuity encountered at r=1.67999957e+00 (|T^5| = 2.67227213e+00) ==> Suspected discontinuity encountered at r=1.68999957e+00 (|T^5| = 2.40276805e+00) ==> Suspected discontinuity encountered at r=1.69999957e+00 (|T^5| = 2.10895584e+00) ==> Suspected discontinuity encountered at r=1.70999957e+00 (|T^5| = 1.92776157e+00) ==> Suspected discontinuity encountered at r=1.71999957e+00 (|T^5| = 1.64377723e+00) ==> Suspected discontinuity encountered at r=1.72999957e+00 (|T^5| = 1.50057687e+00) ==> Suspected discontinuity encountered at r=1.73999957e+00 (|T^5| = 1.35415977e+00) ==> Suspected discontinuity encountered at r=1.74999957e+00 (|T^5| = 1.17744734e+00) ==> Suspected discontinuity encountered at r=1.75999957e+00 (|T^5| = 1.06721903e+00) ----------------------------------------------------------------------------------------------------- DIMER Cf--Md ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.41000042e+00 -5.39175122e-01 33 66 none Cutoff separation: 1.21518500e+01 -1.05965757e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.05965757e-12 yes 1st-Deriv 2.60107572e-04 ** NO ** 2nd-Deriv -1.49770660e-04 ** NO ** 3rd-Deriv 9.85322895e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.70500,12.15185] at 1045 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CfMd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CfMd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CfMd.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CfMd.dat") ==> Suspected discontinuity encountered at r=1.72500021e+00 (|T^5| = 1.17811920e+00) ==> Suspected discontinuity encountered at r=1.73500021e+00 (|T^5| = 1.05379550e+00) ----------------------------------------------------------------------------------------------------- DIMER Cf--Mg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.08999771e+00 -2.20694538e-01 34 68 none Cutoff separation: 1.10115000e+01 -3.43145515e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -3.43145515e-13 yes 1st-Deriv 1.17492057e-04 ** NO ** 2nd-Deriv -7.46583128e-05 ** NO ** 3rd-Deriv 5.42033252e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.54500,11.01150] at 947 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CfMg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CfMg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CfMg.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CfMg.dat") ==> Suspected discontinuity encountered at r=1.56499885e+00 (|T^5| = 1.03298677e+00) ----------------------------------------------------------------------------------------------------- DIMER Cf--Mn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.07000105e+00 -6.09781125e-01 34 68 none Cutoff separation: 1.09402450e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.26745086e-04 ** NO ** 2nd-Deriv -2.08979394e-04 ** NO ** 3rd-Deriv 1.52673569e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.53500,10.94025] at 941 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CfMn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CfMn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CfMn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CfMn.dat") ==> Suspected discontinuity encountered at r=1.55500053e+00 (|T^5| = 2.98157679e+00) ==> Suspected discontinuity encountered at r=1.56500053e+00 (|T^5| = 2.63988599e+00) ==> Suspected discontinuity encountered at r=1.57500053e+00 (|T^5| = 2.31470861e+00) ==> Suspected discontinuity encountered at r=1.58500053e+00 (|T^5| = 2.04802841e+00) ==> Suspected discontinuity encountered at r=1.59500053e+00 (|T^5| = 1.79507798e+00) ==> Suspected discontinuity encountered at r=1.60500053e+00 (|T^5| = 1.59558131e+00) ==> Suspected discontinuity encountered at r=1.61500053e+00 (|T^5| = 1.40656641e+00) ==> Suspected discontinuity encountered at r=1.62500053e+00 (|T^5| = 1.24130220e+00) ==> Suspected discontinuity encountered at r=1.63500053e+00 (|T^5| = 1.09756186e+00) ----------------------------------------------------------------------------------------------------- DIMER Cf--Mo ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.22000127e+00 -1.66546277e+00 34 68 none Cutoff separation: 1.14748000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 8.50841461e-04 ** NO ** 2nd-Deriv -5.18829942e-04 ** NO ** 3rd-Deriv 3.61430773e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.61000,11.47480] at 987 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CfMo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CfMo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CfMo.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CfMo.dat") ==> Suspected discontinuity encountered at r=1.63000063e+00 (|T^5| = 5.69506942e+00) ==> Suspected discontinuity encountered at r=1.64000063e+00 (|T^5| = 4.98177888e+00) ==> Suspected discontinuity encountered at r=1.65000063e+00 (|T^5| = 4.45343531e+00) ==> Suspected discontinuity encountered at r=1.66000063e+00 (|T^5| = 3.92687966e+00) ==> Suspected discontinuity encountered at r=1.67000063e+00 (|T^5| = 3.49586332e+00) ==> Suspected discontinuity encountered at r=1.68000063e+00 (|T^5| = 3.09445293e+00) ==> Suspected discontinuity encountered at r=1.69000063e+00 (|T^5| = 2.74030104e+00) ==> Suspected discontinuity encountered at r=1.70000063e+00 (|T^5| = 2.46038164e+00) ==> Suspected discontinuity encountered at r=1.71000063e+00 (|T^5| = 2.20112257e+00) ==> Suspected discontinuity encountered at r=1.72000063e+00 (|T^5| = 1.88754108e+00) ==> Suspected discontinuity encountered at r=1.73000063e+00 (|T^5| = 1.74730106e+00) ==> Suspected discontinuity encountered at r=1.74000063e+00 (|T^5| = 1.54646247e+00) ==> Suspected discontinuity encountered at r=1.75000063e+00 (|T^5| = 1.35536270e+00) ==> Suspected discontinuity encountered at r=1.76000063e+00 (|T^5| = 1.23808202e+00) ==> Suspected discontinuity encountered at r=1.77000063e+00 (|T^5| = 1.08779583e+00) ----------------------------------------------------------------------------------------------------- DIMER Cf--Mt ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.97000091e+00 -1.43724027e+00 34 68 none Cutoff separation: 1.05838850e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 7.96060701e-04 ** NO ** 2nd-Deriv -5.26331132e-04 ** NO ** 3rd-Deriv 3.97331306e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.48500,10.58389] at 910 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CfMt.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CfMt.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CfMt.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CfMt.dat") ==> Suspected discontinuity encountered at r=1.50500046e+00 (|T^5| = 9.11975356e+00) ==> Suspected discontinuity encountered at r=1.51500046e+00 (|T^5| = 7.93961887e+00) ==> Suspected discontinuity encountered at r=1.52500046e+00 (|T^5| = 7.01249706e+00) ==> Suspected discontinuity encountered at r=1.53500046e+00 (|T^5| = 6.12153384e+00) ==> Suspected discontinuity encountered at r=1.54500046e+00 (|T^5| = 5.38664252e+00) ==> Suspected discontinuity encountered at r=1.55500046e+00 (|T^5| = 4.74326597e+00) ==> Suspected discontinuity encountered at r=1.56500046e+00 (|T^5| = 4.17184111e+00) ==> Suspected discontinuity encountered at r=1.57500046e+00 (|T^5| = 3.66177690e+00) ==> Suspected discontinuity encountered at r=1.58500046e+00 (|T^5| = 3.24559592e+00) ==> Suspected discontinuity encountered at r=1.59500046e+00 (|T^5| = 2.85002230e+00) ==> Suspected discontinuity encountered at r=1.60500046e+00 (|T^5| = 2.52495710e+00) ==> Suspected discontinuity encountered at r=1.61500046e+00 (|T^5| = 2.21664238e+00) ==> Suspected discontinuity encountered at r=1.62500046e+00 (|T^5| = 1.97841512e+00) ==> Suspected discontinuity encountered at r=1.63500046e+00 (|T^5| = 1.73732440e+00) ==> Suspected discontinuity encountered at r=1.64500046e+00 (|T^5| = 1.54125786e+00) ==> Suspected discontinuity encountered at r=1.65500046e+00 (|T^5| = 1.36725469e+00) ==> Suspected discontinuity encountered at r=1.66500046e+00 (|T^5| = 1.21378602e+00) ==> Suspected discontinuity encountered at r=1.67500046e+00 (|T^5| = 1.07207703e+00) ----------------------------------------------------------------------------------------------------- DIMER Cf--N ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.39000232e+00 -2.45881350e+00 33 66 none Cutoff separation: 8.51700000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.69239661e-03 ** NO ** 2nd-Deriv -1.39055652e-03 ** NO ** 3rd-Deriv 1.30450775e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.19500,8.51700] at 733 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CfN.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CfN.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CfN.dat") ==> Suspected discontinuity encountered at r=1.21500116e+00 (|T^5| = 5.24877517e+00) ==> Suspected discontinuity encountered at r=1.22500116e+00 (|T^5| = 4.49406040e+00) ==> Suspected discontinuity encountered at r=1.23500116e+00 (|T^5| = 3.85274294e+00) ==> Suspected discontinuity encountered at r=1.24500116e+00 (|T^5| = 3.30700398e+00) ==> Suspected discontinuity encountered at r=1.25500116e+00 (|T^5| = 2.84201784e+00) ==> Suspected discontinuity encountered at r=1.26500116e+00 (|T^5| = 2.44534249e+00) ==> Suspected discontinuity encountered at r=1.27500116e+00 (|T^5| = 2.10653237e+00) ==> Suspected discontinuity encountered at r=1.28500116e+00 (|T^5| = 1.81673067e+00) ==> Suspected discontinuity encountered at r=1.29500116e+00 (|T^5| = 1.56861915e+00) ==> Suspected discontinuity encountered at r=1.30500116e+00 (|T^5| = 1.35590547e+00) ==> Suspected discontinuity encountered at r=1.31500116e+00 (|T^5| = 1.17333502e+00) ==> Suspected discontinuity encountered at r=1.32500116e+00 (|T^5| = 1.01643991e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CfN.dat") ==> Suspected discontinuity encountered at r=1.21500116e+00 (|T^5| = 8.18329478e+01) ==> Suspected discontinuity encountered at r=1.22500116e+00 (|T^5| = 6.94721271e+01) ==> Suspected discontinuity encountered at r=1.23500116e+00 (|T^5| = 5.90840340e+01) ==> Suspected discontinuity encountered at r=1.24500116e+00 (|T^5| = 5.03243327e+01) ==> Suspected discontinuity encountered at r=1.25500116e+00 (|T^5| = 4.28716368e+01) ==> Suspected discontinuity encountered at r=1.26500116e+00 (|T^5| = 3.66360044e+01) ==> Suspected discontinuity encountered at r=1.27500116e+00 (|T^5| = 3.12860848e+01) ==> Suspected discontinuity encountered at r=1.28500116e+00 (|T^5| = 2.67866539e+01) ==> Suspected discontinuity encountered at r=1.29500116e+00 (|T^5| = 2.29500909e+01) ==> Suspected discontinuity encountered at r=1.30500116e+00 (|T^5| = 1.96766006e+01) ==> Suspected discontinuity encountered at r=1.31500116e+00 (|T^5| = 1.69102371e+01) ==> Suspected discontinuity encountered at r=1.32500116e+00 (|T^5| = 1.45351994e+01) ==> Suspected discontinuity encountered at r=1.33500116e+00 (|T^5| = 1.25088944e+01) ==> Suspected discontinuity encountered at r=1.34500116e+00 (|T^5| = 1.07787460e+01) ==> Suspected discontinuity encountered at r=1.35500116e+00 (|T^5| = 9.30676948e+00) ==> Suspected discontinuity encountered at r=1.36500116e+00 (|T^5| = 8.02695526e+00) ==> Suspected discontinuity encountered at r=1.37500116e+00 (|T^5| = 6.94245240e+00) ==> Suspected discontinuity encountered at r=1.38500116e+00 (|T^5| = 6.01599442e+00) ==> Suspected discontinuity encountered at r=1.39500116e+00 (|T^5| = 5.19933055e+00) ==> Suspected discontinuity encountered at r=1.40500116e+00 (|T^5| = 4.51743157e+00) ==> Suspected discontinuity encountered at r=1.41500116e+00 (|T^5| = 3.92174140e+00) ==> Suspected discontinuity encountered at r=1.42500116e+00 (|T^5| = 3.39883272e+00) ==> Suspected discontinuity encountered at r=1.43500116e+00 (|T^5| = 2.96955805e+00) ==> Suspected discontinuity encountered at r=1.44500116e+00 (|T^5| = 2.57396130e+00) ==> Suspected discontinuity encountered at r=1.45500116e+00 (|T^5| = 2.24931069e+00) ==> Suspected discontinuity encountered at r=1.46500116e+00 (|T^5| = 1.96031443e+00) ==> Suspected discontinuity encountered at r=1.47500116e+00 (|T^5| = 1.71062875e+00) ==> Suspected discontinuity encountered at r=1.48500116e+00 (|T^5| = 1.49742082e+00) ==> Suspected discontinuity encountered at r=1.49500116e+00 (|T^5| = 1.30651971e+00) ==> Suspected discontinuity encountered at r=1.50500116e+00 (|T^5| = 1.14620582e+00) ==> Suspected discontinuity encountered at r=1.51500116e+00 (|T^5| = 1.00327212e+00) ==> Suspected discontinuity encountered at r=8.48500116e+00 (|T^5| = 3.55288489e+01) ----------------------------------------------------------------------------------------------------- DIMER Cf--Na ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.33999807e+00 -6.75767790e-01 33 66 none Cutoff separation: 1.19024000e+01 -9.22966131e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -9.22966131e-13 yes 1st-Deriv 3.32832977e-04 ** NO ** 2nd-Deriv -1.95662662e-04 ** NO ** 3rd-Deriv 1.31421875e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.67000,11.90240] at 1024 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CfNa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CfNa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CfNa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CfNa.dat") ==> Suspected discontinuity encountered at r=1.68999904e+00 (|T^5| = 1.73697616e+00) ==> Suspected discontinuity encountered at r=1.69999904e+00 (|T^5| = 1.53069745e+00) ==> Suspected discontinuity encountered at r=1.70999904e+00 (|T^5| = 1.39907501e+00) ==> Suspected discontinuity encountered at r=1.71999904e+00 (|T^5| = 1.18596362e+00) ==> Suspected discontinuity encountered at r=1.72999904e+00 (|T^5| = 1.10069603e+00) ==> Suspected discontinuity encountered at r=1.18699990e+01 (|T^5| = 5.74025110e+00) ----------------------------------------------------------------------------------------------------- DIMER Cf--Nb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.32000141e+00 -1.80876361e+00 33 66 none Cutoff separation: 1.18311500e+01 -4.35494566e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -4.35494566e-12 yes 1st-Deriv 8.96222933e-04 ** NO ** 2nd-Deriv -5.30035846e-04 ** NO ** 3rd-Deriv 3.58156233e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.66000,11.83115] at 1018 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CfNb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CfNb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CfNb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CfNb.dat") ==> Suspected discontinuity encountered at r=1.68000071e+00 (|T^5| = 4.84624840e+00) ==> Suspected discontinuity encountered at r=1.69000071e+00 (|T^5| = 4.31649426e+00) ==> Suspected discontinuity encountered at r=1.70000071e+00 (|T^5| = 3.82053129e+00) ==> Suspected discontinuity encountered at r=1.71000071e+00 (|T^5| = 3.48232981e+00) ==> Suspected discontinuity encountered at r=1.72000071e+00 (|T^5| = 2.95146836e+00) ==> Suspected discontinuity encountered at r=1.73000071e+00 (|T^5| = 2.73511431e+00) ==> Suspected discontinuity encountered at r=1.74000071e+00 (|T^5| = 2.41803419e+00) ==> Suspected discontinuity encountered at r=1.75000071e+00 (|T^5| = 2.14065884e+00) ==> Suspected discontinuity encountered at r=1.76000071e+00 (|T^5| = 1.93473374e+00) ==> Suspected discontinuity encountered at r=1.77000071e+00 (|T^5| = 1.69955200e+00) ==> Suspected discontinuity encountered at r=1.78000071e+00 (|T^5| = 1.54015552e+00) ==> Suspected discontinuity encountered at r=1.79000071e+00 (|T^5| = 1.36701027e+00) ==> Suspected discontinuity encountered at r=1.80000071e+00 (|T^5| = 1.23227519e+00) ==> Suspected discontinuity encountered at r=1.81000071e+00 (|T^5| = 1.08886964e+00) ==> Suspected discontinuity encountered at r=1.18000007e+01 (|T^5| = 7.43317227e+00) ----------------------------------------------------------------------------------------------------- DIMER Cf--Nd ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.68999858e+00 -7.12756516e-01 34 69 none Cutoff separation: 1.31497000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.17746460e-04 ** NO ** 2nd-Deriv -1.69078233e-04 ** NO ** 3rd-Deriv 1.02761409e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.84500,13.14970] at 1131 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CfNd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CfNd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CfNd.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CfNd.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Cf--Ne ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.25999876e+00 -4.75458624e-02 31 62 none Cutoff separation: 8.05373500e+00 -7.06697409e-14 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -7.06697409e-14 yes 1st-Deriv 3.46077960e-05 ** NO ** 2nd-Deriv -3.00671842e-05 ** NO ** 3rd-Deriv 2.98462431e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.13000,8.05373] at 693 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CfNe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CfNe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CfNe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CfNe.dat") ==> Suspected discontinuity encountered at r=1.14999938e+00 (|T^5| = 2.41826278e+00) ==> Suspected discontinuity encountered at r=1.15999938e+00 (|T^5| = 2.03550761e+00) ==> Suspected discontinuity encountered at r=1.16999938e+00 (|T^5| = 1.71562778e+00) ==> Suspected discontinuity encountered at r=1.17999938e+00 (|T^5| = 1.44752577e+00) ==> Suspected discontinuity encountered at r=1.18999938e+00 (|T^5| = 1.22357853e+00) ==> Suspected discontinuity encountered at r=1.19999938e+00 (|T^5| = 1.03568102e+00) ----------------------------------------------------------------------------------------------------- DIMER Cf--Nh ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.03999764e+00 -5.67388846e-01 34 68 none Cutoff separation: 1.08333400e+01 -2.42824771e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -2.42824771e-12 yes 1st-Deriv 3.07027314e-04 ** NO ** 2nd-Deriv -1.98303688e-04 ** NO ** 3rd-Deriv 1.46339867e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.52000,10.83334] at 932 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CfNh.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CfNh.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CfNh.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CfNh.dat") ==> Suspected discontinuity encountered at r=1.53999882e+00 (|T^5| = 2.98977278e+00) ==> Suspected discontinuity encountered at r=1.54999882e+00 (|T^5| = 2.64405049e+00) ==> Suspected discontinuity encountered at r=1.55999882e+00 (|T^5| = 2.32175390e+00) ==> Suspected discontinuity encountered at r=1.56999882e+00 (|T^5| = 2.03742116e+00) ==> Suspected discontinuity encountered at r=1.57999882e+00 (|T^5| = 1.80496821e+00) ==> Suspected discontinuity encountered at r=1.58999882e+00 (|T^5| = 1.58358511e+00) ==> Suspected discontinuity encountered at r=1.59999882e+00 (|T^5| = 1.40236607e+00) ==> Suspected discontinuity encountered at r=1.60999882e+00 (|T^5| = 1.23506298e+00) ==> Suspected discontinuity encountered at r=1.61999882e+00 (|T^5| = 1.09487361e+00) ==> Suspected discontinuity encountered at r=1.07999988e+01 (|T^5| = 2.49475036e+00) ----------------------------------------------------------------------------------------------------- DIMER Cf--Ni ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.92000083e+00 -1.13428784e+00 34 68 none Cutoff separation: 1.04057100e+01 -2.41325297e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -2.41325297e-12 yes 1st-Deriv 6.39017066e-04 ** NO ** 2nd-Deriv -4.29691624e-04 ** NO ** 3rd-Deriv 3.30125765e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.46000,10.40571] at 895 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CfNi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CfNi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CfNi.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CfNi.dat") ==> Suspected discontinuity encountered at r=1.48000042e+00 (|T^5| = 8.13849220e+00) ==> Suspected discontinuity encountered at r=1.49000042e+00 (|T^5| = 7.17331287e+00) ==> Suspected discontinuity encountered at r=1.50000042e+00 (|T^5| = 6.23672641e+00) ==> Suspected discontinuity encountered at r=1.51000042e+00 (|T^5| = 5.49371197e+00) ==> Suspected discontinuity encountered at r=1.52000042e+00 (|T^5| = 4.79199088e+00) ==> Suspected discontinuity encountered at r=1.53000042e+00 (|T^5| = 4.21679821e+00) ==> Suspected discontinuity encountered at r=1.54000042e+00 (|T^5| = 3.70299856e+00) ==> Suspected discontinuity encountered at r=1.55000042e+00 (|T^5| = 3.24645519e+00) ==> Suspected discontinuity encountered at r=1.56000042e+00 (|T^5| = 2.86628823e+00) ==> Suspected discontinuity encountered at r=1.57000042e+00 (|T^5| = 2.51822521e+00) ==> Suspected discontinuity encountered at r=1.58000042e+00 (|T^5| = 2.21105657e+00) ==> Suspected discontinuity encountered at r=1.59000042e+00 (|T^5| = 1.96617144e+00) ==> Suspected discontinuity encountered at r=1.60000042e+00 (|T^5| = 1.72088038e+00) ==> Suspected discontinuity encountered at r=1.61000042e+00 (|T^5| = 1.52366545e+00) ==> Suspected discontinuity encountered at r=1.62000042e+00 (|T^5| = 1.35064934e+00) ==> Suspected discontinuity encountered at r=1.63000042e+00 (|T^5| = 1.18934087e+00) ==> Suspected discontinuity encountered at r=1.64000042e+00 (|T^5| = 1.05605339e+00) ----------------------------------------------------------------------------------------------------- DIMER Cf--No ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.43999822e+00 -2.69710145e-01 33 67 none Cutoff separation: 1.22588000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.28974595e-04 ** NO ** 2nd-Deriv -7.36165031e-05 ** NO ** 3rd-Deriv 4.79992330e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.72000,12.25880] at 1054 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CfNo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CfNo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CfNo.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CfNo.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Cf--Np ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.58000290e+00 -1.34469083e+00 33 66 none Cutoff separation: 1.27577000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 6.17887299e-04 ** NO ** 2nd-Deriv -3.38890946e-04 ** NO ** 3rd-Deriv 2.12298638e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.79000,12.75770] at 1097 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CfNp.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CfNp.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CfNp.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CfNp.dat") ==> Suspected discontinuity encountered at r=1.81000145e+00 (|T^5| = 1.99867096e+00) ==> Suspected discontinuity encountered at r=1.82000145e+00 (|T^5| = 1.81300658e+00) ==> Suspected discontinuity encountered at r=1.83000145e+00 (|T^5| = 1.62379208e+00) ==> Suspected discontinuity encountered at r=1.84000145e+00 (|T^5| = 1.45114991e+00) ==> Suspected discontinuity encountered at r=1.85000145e+00 (|T^5| = 1.30135171e+00) ==> Suspected discontinuity encountered at r=1.86000145e+00 (|T^5| = 1.18023171e+00) ==> Suspected discontinuity encountered at r=1.87000145e+00 (|T^5| = 1.04186557e+00) ----------------------------------------------------------------------------------------------------- DIMER Cf--O ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.34000224e+00 -1.78257619e+00 32 64 none Cutoff separation: 8.33882501e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.25315502e-03 ** NO ** 2nd-Deriv -1.05154326e-03 ** NO ** 3rd-Deriv 1.00746076e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.17000,8.33883] at 717 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CfO.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CfO.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CfO.dat") ==> Suspected discontinuity encountered at r=1.19000112e+00 (|T^5| = 4.37662523e+00) ==> Suspected discontinuity encountered at r=1.20000112e+00 (|T^5| = 3.73522425e+00) ==> Suspected discontinuity encountered at r=1.21000112e+00 (|T^5| = 3.19197958e+00) ==> Suspected discontinuity encountered at r=1.22000112e+00 (|T^5| = 2.73128035e+00) ==> Suspected discontinuity encountered at r=1.23000112e+00 (|T^5| = 2.34002209e+00) ==> Suspected discontinuity encountered at r=1.24000112e+00 (|T^5| = 2.00730847e+00) ==> Suspected discontinuity encountered at r=1.25000112e+00 (|T^5| = 1.72402270e+00) ==> Suspected discontinuity encountered at r=1.26000112e+00 (|T^5| = 1.48249410e+00) ==> Suspected discontinuity encountered at r=1.27000112e+00 (|T^5| = 1.27632749e+00) ==> Suspected discontinuity encountered at r=1.28000112e+00 (|T^5| = 1.10009705e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CfO.dat") ==> Suspected discontinuity encountered at r=1.19000112e+00 (|T^5| = 6.96772223e+01) ==> Suspected discontinuity encountered at r=1.20000112e+00 (|T^5| = 5.89035071e+01) ==> Suspected discontinuity encountered at r=1.21000112e+00 (|T^5| = 5.00057125e+01) ==> Suspected discontinuity encountered at r=1.22000112e+00 (|T^5| = 4.23719324e+01) ==> Suspected discontinuity encountered at r=1.23000112e+00 (|T^5| = 3.60458769e+01) ==> Suspected discontinuity encountered at r=1.24000112e+00 (|T^5| = 3.06576500e+01) ==> Suspected discontinuity encountered at r=1.25000112e+00 (|T^5| = 2.61267188e+01) ==> Suspected discontinuity encountered at r=1.26000112e+00 (|T^5| = 2.22840635e+01) ==> Suspected discontinuity encountered at r=1.27000112e+00 (|T^5| = 1.90432392e+01) ==> Suspected discontinuity encountered at r=1.28000112e+00 (|T^5| = 1.62811500e+01) ==> Suspected discontinuity encountered at r=1.29000112e+00 (|T^5| = 1.39360687e+01) ==> Suspected discontinuity encountered at r=1.30000112e+00 (|T^5| = 1.19557963e+01) ==> Suspected discontinuity encountered at r=1.31000112e+00 (|T^5| = 1.02614873e+01) ==> Suspected discontinuity encountered at r=1.32000112e+00 (|T^5| = 8.80830131e+00) ==> Suspected discontinuity encountered at r=1.33000112e+00 (|T^5| = 7.59019583e+00) ==> Suspected discontinuity encountered at r=1.34000112e+00 (|T^5| = 6.52739090e+00) ==> Suspected discontinuity encountered at r=1.35000112e+00 (|T^5| = 5.63057124e+00) ==> Suspected discontinuity encountered at r=1.36000112e+00 (|T^5| = 4.86274678e+00) ==> Suspected discontinuity encountered at r=1.37000112e+00 (|T^5| = 4.19888777e+00) ==> Suspected discontinuity encountered at r=1.38000112e+00 (|T^5| = 3.63110525e+00) ==> Suspected discontinuity encountered at r=1.39000112e+00 (|T^5| = 3.14649695e+00) ==> Suspected discontinuity encountered at r=1.40000112e+00 (|T^5| = 2.72820481e+00) ==> Suspected discontinuity encountered at r=1.41000112e+00 (|T^5| = 2.36149121e+00) ==> Suspected discontinuity encountered at r=1.42000112e+00 (|T^5| = 2.05767290e+00) ==> Suspected discontinuity encountered at r=1.43000112e+00 (|T^5| = 1.78391272e+00) ==> Suspected discontinuity encountered at r=1.44000112e+00 (|T^5| = 1.55617157e+00) ==> Suspected discontinuity encountered at r=1.45000112e+00 (|T^5| = 1.35159418e+00) ==> Suspected discontinuity encountered at r=1.46000112e+00 (|T^5| = 1.18226436e+00) ==> Suspected discontinuity encountered at r=1.47000112e+00 (|T^5| = 1.02840392e+00) ----------------------------------------------------------------------------------------------------- DIMER Cf--Og ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.24999906e+00 -1.09514474e-01 33 66 none Cutoff separation: 1.15817000e+01 -1.22905511e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.22905511e-13 yes 1st-Deriv 5.54316892e-05 ** NO ** 2nd-Deriv -3.34889825e-05 ** NO ** 3rd-Deriv 2.31165960e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.62500,11.58170] at 996 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CfOg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CfOg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CfOg.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CfOg.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Cf--Os ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.12000112e+00 -1.62544628e+00 33 66 none Cutoff separation: 1.11184500e+01 -9.99885071e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -9.99885071e-13 yes 1st-Deriv 8.57007736e-04 ** NO ** 2nd-Deriv -5.39332567e-04 ** NO ** 3rd-Deriv 3.87798969e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.56000,11.11845] at 956 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CfOs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CfOs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CfOs.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CfOs.dat") ==> Suspected discontinuity encountered at r=1.58000056e+00 (|T^5| = 7.03609393e+00) ==> Suspected discontinuity encountered at r=1.59000056e+00 (|T^5| = 6.22232358e+00) ==> Suspected discontinuity encountered at r=1.60000056e+00 (|T^5| = 5.46430725e+00) ==> Suspected discontinuity encountered at r=1.61000056e+00 (|T^5| = 4.84672025e+00) ==> Suspected discontinuity encountered at r=1.62000056e+00 (|T^5| = 4.27930608e+00) ==> Suspected discontinuity encountered at r=1.63000056e+00 (|T^5| = 3.78088070e+00) ==> Suspected discontinuity encountered at r=1.64000056e+00 (|T^5| = 3.34460006e+00) ==> Suspected discontinuity encountered at r=1.65000056e+00 (|T^5| = 2.96767240e+00) ==> Suspected discontinuity encountered at r=1.66000056e+00 (|T^5| = 2.63461475e+00) ==> Suspected discontinuity encountered at r=1.67000056e+00 (|T^5| = 2.32521872e+00) ==> Suspected discontinuity encountered at r=1.68000056e+00 (|T^5| = 2.07041560e+00) ==> Suspected discontinuity encountered at r=1.69000056e+00 (|T^5| = 1.84047111e+00) ==> Suspected discontinuity encountered at r=1.70000056e+00 (|T^5| = 1.62920353e+00) ==> Suspected discontinuity encountered at r=1.71000056e+00 (|T^5| = 1.48704513e+00) ==> Suspected discontinuity encountered at r=1.72000056e+00 (|T^5| = 1.24516174e+00) ==> Suspected discontinuity encountered at r=1.73000056e+00 (|T^5| = 1.18649354e+00) ==> Suspected discontinuity encountered at r=1.74000056e+00 (|T^5| = 1.00840963e+00) ----------------------------------------------------------------------------------------------------- DIMER Cf--P ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.74999834e+00 -1.76581202e+00 32 64 none Cutoff separation: 9.79989499e+00 -6.04849244e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -6.04849244e-12 yes 1st-Deriv 1.05628828e-03 ** NO ** 2nd-Deriv -7.54183783e-04 ** NO ** 3rd-Deriv 6.15247709e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.37500,9.79989] at 843 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CfP.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CfP.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CfP.dat") ==> Suspected discontinuity encountered at r=1.39499917e+00 (|T^5| = 1.48370539e+00) ==> Suspected discontinuity encountered at r=1.40499917e+00 (|T^5| = 1.29592627e+00) ==> Suspected discontinuity encountered at r=1.41499917e+00 (|T^5| = 1.13297316e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CfP.dat") ==> Suspected discontinuity encountered at r=1.39499917e+00 (|T^5| = 2.01339408e+01) ==> Suspected discontinuity encountered at r=1.40499917e+00 (|T^5| = 1.75202353e+01) ==> Suspected discontinuity encountered at r=1.41499917e+00 (|T^5| = 1.51239692e+01) ==> Suspected discontinuity encountered at r=1.42499917e+00 (|T^5| = 1.32191781e+01) ==> Suspected discontinuity encountered at r=1.43499917e+00 (|T^5| = 1.14427241e+01) ==> Suspected discontinuity encountered at r=1.44499917e+00 (|T^5| = 9.98580848e+00) ==> Suspected discontinuity encountered at r=1.45499917e+00 (|T^5| = 8.71773487e+00) ==> Suspected discontinuity encountered at r=1.46499917e+00 (|T^5| = 7.57797991e+00) ==> Suspected discontinuity encountered at r=1.47499917e+00 (|T^5| = 6.62244796e+00) ==> Suspected discontinuity encountered at r=1.48499917e+00 (|T^5| = 5.80130157e+00) ==> Suspected discontinuity encountered at r=1.49499917e+00 (|T^5| = 5.05992701e+00) ==> Suspected discontinuity encountered at r=1.50499917e+00 (|T^5| = 4.43606725e+00) ==> Suspected discontinuity encountered at r=1.51499917e+00 (|T^5| = 3.88814212e+00) ==> Suspected discontinuity encountered at r=1.52499917e+00 (|T^5| = 3.40385937e+00) ==> Suspected discontinuity encountered at r=1.53499917e+00 (|T^5| = 2.99746801e+00) ==> Suspected discontinuity encountered at r=1.54499917e+00 (|T^5| = 2.62049757e+00) ==> Suspected discontinuity encountered at r=1.55499917e+00 (|T^5| = 2.31812948e+00) ==> Suspected discontinuity encountered at r=1.56499917e+00 (|T^5| = 2.03082458e+00) ==> Suspected discontinuity encountered at r=1.57499917e+00 (|T^5| = 1.78667613e+00) ==> Suspected discontinuity encountered at r=1.58499917e+00 (|T^5| = 1.58431139e+00) ==> Suspected discontinuity encountered at r=1.59499917e+00 (|T^5| = 1.38746190e+00) ==> Suspected discontinuity encountered at r=1.60499917e+00 (|T^5| = 1.23226949e+00) ==> Suspected discontinuity encountered at r=1.61499917e+00 (|T^5| = 1.08279531e+00) ----------------------------------------------------------------------------------------------------- DIMER Cf--Pa ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.67999744e+00 -8.51415608e-01 34 68 none Cutoff separation: 1.31140500e+01 -9.45382661e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -9.45382661e-13 yes 1st-Deriv 3.80594241e-04 ** NO ** 2nd-Deriv -2.03068017e-04 ** NO ** 3rd-Deriv 1.23793811e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.84000,13.11405] at 1128 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CfPa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CfPa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CfPa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CfPa.dat") ==> Suspected discontinuity encountered at r=1.85999872e+00 (|T^5| = 1.02910024e+00) ----------------------------------------------------------------------------------------------------- DIMER Cf--Pb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.13999778e+00 -7.29679999e-01 33 66 none Cutoff separation: 1.11897000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.82272033e-04 ** NO ** 2nd-Deriv -2.39053236e-04 ** NO ** 3rd-Deriv 1.70714769e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.57000,11.18970] at 962 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CfPb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CfPb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CfPb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CfPb.dat") ==> Suspected discontinuity encountered at r=1.58999889e+00 (|T^5| = 3.01633140e+00) ==> Suspected discontinuity encountered at r=1.59999889e+00 (|T^5| = 2.65223954e+00) ==> Suspected discontinuity encountered at r=1.60999889e+00 (|T^5| = 2.34547682e+00) ==> Suspected discontinuity encountered at r=1.61999889e+00 (|T^5| = 2.07638652e+00) ==> Suspected discontinuity encountered at r=1.62999889e+00 (|T^5| = 1.82950761e+00) ==> Suspected discontinuity encountered at r=1.63999889e+00 (|T^5| = 1.62522657e+00) ==> Suspected discontinuity encountered at r=1.64999889e+00 (|T^5| = 1.43577858e+00) ==> Suspected discontinuity encountered at r=1.65999889e+00 (|T^5| = 1.27848426e+00) ==> Suspected discontinuity encountered at r=1.66999889e+00 (|T^5| = 1.12406901e+00) ==> Suspected discontinuity encountered at r=1.67999889e+00 (|T^5| = 1.00975189e+00) ----------------------------------------------------------------------------------------------------- DIMER Cf--Pd ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.07000105e+00 -9.21834305e-01 34 68 none Cutoff separation: 1.09402450e+01 -1.06121828e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.06121828e-12 yes 1st-Deriv 4.93955733e-04 ** NO ** 2nd-Deriv -3.15920008e-04 ** NO ** 3rd-Deriv 2.30857679e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.53500,10.94024] at 941 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CfPd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CfPd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CfPd.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CfPd.dat") ==> Suspected discontinuity encountered at r=1.55500052e+00 (|T^5| = 4.51860771e+00) ==> Suspected discontinuity encountered at r=1.56500052e+00 (|T^5| = 3.98729198e+00) ==> Suspected discontinuity encountered at r=1.57500052e+00 (|T^5| = 3.49636176e+00) ==> Suspected discontinuity encountered at r=1.58500052e+00 (|T^5| = 3.08916318e+00) ==> Suspected discontinuity encountered at r=1.59500052e+00 (|T^5| = 2.73305799e+00) ==> Suspected discontinuity encountered at r=1.60500052e+00 (|T^5| = 2.39545305e+00) ==> Suspected discontinuity encountered at r=1.61500052e+00 (|T^5| = 2.13196937e+00) ==> Suspected discontinuity encountered at r=1.62500052e+00 (|T^5| = 1.87273808e+00) ==> Suspected discontinuity encountered at r=1.63500052e+00 (|T^5| = 1.67127076e+00) ==> Suspected discontinuity encountered at r=1.64500052e+00 (|T^5| = 1.46288537e+00) ==> Suspected discontinuity encountered at r=1.65500052e+00 (|T^5| = 1.30724713e+00) ==> Suspected discontinuity encountered at r=1.66500052e+00 (|T^5| = 1.16078038e+00) ==> Suspected discontinuity encountered at r=1.67500052e+00 (|T^5| = 1.01961610e+00) ----------------------------------------------------------------------------------------------------- DIMER Cf--Pm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.67000191e+00 -1.41742857e+00 34 68 none Cutoff separation: 1.30784000e+01 -2.22574585e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.22574585e-12 yes 1st-Deriv 6.35345519e-04 ** NO ** 2nd-Deriv -3.39915918e-04 ** NO ** 3rd-Deriv 2.07783536e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.83500,13.07840] at 1125 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CfPm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CfPm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CfPm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CfPm.dat") ==> Suspected discontinuity encountered at r=1.85500096e+00 (|T^5| = 1.74411926e+00) ==> Suspected discontinuity encountered at r=1.86500096e+00 (|T^5| = 1.58746003e+00) ==> Suspected discontinuity encountered at r=1.87500096e+00 (|T^5| = 1.40589692e+00) ==> Suspected discontinuity encountered at r=1.88500096e+00 (|T^5| = 1.29190422e+00) ==> Suspected discontinuity encountered at r=1.89500096e+00 (|T^5| = 1.12518890e+00) ==> Suspected discontinuity encountered at r=1.90500096e+00 (|T^5| = 1.04863792e+00) ==> Suspected discontinuity encountered at r=1.30450010e+01 (|T^5| = 5.72504162e+00) ----------------------------------------------------------------------------------------------------- DIMER Cf--Po ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.08000219e+00 -1.08508052e+00 34 68 none Cutoff separation: 1.09758850e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 5.79541610e-04 ** NO ** 2nd-Deriv -3.69457624e-04 ** NO ** 3rd-Deriv 2.69079483e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.54000,10.97589] at 944 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CfPo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CfPo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CfPo.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CfPo.dat") ==> Suspected discontinuity encountered at r=1.56000109e+00 (|T^5| = 5.15827658e+00) ==> Suspected discontinuity encountered at r=1.57000109e+00 (|T^5| = 4.59954066e+00) ==> Suspected discontinuity encountered at r=1.58000109e+00 (|T^5| = 4.00893207e+00) ==> Suspected discontinuity encountered at r=1.59000109e+00 (|T^5| = 3.55668967e+00) ==> Suspected discontinuity encountered at r=1.60000109e+00 (|T^5| = 3.13549765e+00) ==> Suspected discontinuity encountered at r=1.61000109e+00 (|T^5| = 2.75972301e+00) ==> Suspected discontinuity encountered at r=1.62000109e+00 (|T^5| = 2.45132387e+00) ==> Suspected discontinuity encountered at r=1.63000109e+00 (|T^5| = 2.16245771e+00) ==> Suspected discontinuity encountered at r=1.64000109e+00 (|T^5| = 1.91216371e+00) ==> Suspected discontinuity encountered at r=1.65000109e+00 (|T^5| = 1.69448599e+00) ==> Suspected discontinuity encountered at r=1.66000109e+00 (|T^5| = 1.50973909e+00) ==> Suspected discontinuity encountered at r=1.67000109e+00 (|T^5| = 1.32507778e+00) ==> Suspected discontinuity encountered at r=1.68000109e+00 (|T^5| = 1.18887307e+00) ==> Suspected discontinuity encountered at r=1.69000109e+00 (|T^5| = 1.05110627e+00) ----------------------------------------------------------------------------------------------------- DIMER Cf--Pr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.71000085e+00 -8.97470844e-01 35 70 none Cutoff separation: 1.32209500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.97941250e-04 ** NO ** 2nd-Deriv -2.10612369e-04 ** NO ** 3rd-Deriv 1.27306754e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.85500,13.22095] at 1137 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CfPr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CfPr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CfPr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CfPr.dat") ==> Suspected discontinuity encountered at r=1.87500042e+00 (|T^5| = 1.02057871e+00) ----------------------------------------------------------------------------------------------------- DIMER Cf--Pt ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.03999764e+00 -1.39511701e+00 34 68 none Cutoff separation: 1.08333400e+01 -5.97066645e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -5.97066645e-12 yes 1st-Deriv 7.54930292e-04 ** NO ** 2nd-Deriv -4.87596556e-04 ** NO ** 3rd-Deriv 3.59825960e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.52000,10.83334] at 932 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CfPt.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CfPt.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CfPt.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CfPt.dat") ==> Suspected discontinuity encountered at r=1.53999882e+00 (|T^5| = 7.34510600e+00) ==> Suspected discontinuity encountered at r=1.54999882e+00 (|T^5| = 6.50893691e+00) ==> Suspected discontinuity encountered at r=1.55999882e+00 (|T^5| = 5.70219335e+00) ==> Suspected discontinuity encountered at r=1.56999882e+00 (|T^5| = 5.01277492e+00) ==> Suspected discontinuity encountered at r=1.57999882e+00 (|T^5| = 4.43835940e+00) ==> Suspected discontinuity encountered at r=1.58999882e+00 (|T^5| = 3.89240492e+00) ==> Suspected discontinuity encountered at r=1.59999882e+00 (|T^5| = 3.44910443e+00) ==> Suspected discontinuity encountered at r=1.60999882e+00 (|T^5| = 3.03651548e+00) ==> Suspected discontinuity encountered at r=1.61999882e+00 (|T^5| = 2.69277656e+00) ==> Suspected discontinuity encountered at r=1.62999882e+00 (|T^5| = 2.36873599e+00) ==> Suspected discontinuity encountered at r=1.63999882e+00 (|T^5| = 2.11663326e+00) ==> Suspected discontinuity encountered at r=1.64999882e+00 (|T^5| = 1.84931006e+00) ==> Suspected discontinuity encountered at r=1.65999882e+00 (|T^5| = 1.66392941e+00) ==> Suspected discontinuity encountered at r=1.66999882e+00 (|T^5| = 1.45521789e+00) ==> Suspected discontinuity encountered at r=1.67999882e+00 (|T^5| = 1.30983881e+00) ==> Suspected discontinuity encountered at r=1.68999882e+00 (|T^5| = 1.14879430e+00) ==> Suspected discontinuity encountered at r=1.69999882e+00 (|T^5| = 1.02726518e+00) ==> Suspected discontinuity encountered at r=1.07999988e+01 (|T^5| = 6.13418590e+00) ----------------------------------------------------------------------------------------------------- DIMER Cf--Pu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.54999950e+00 -5.39175122e-01 33 66 none Cutoff separation: 1.26507500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.49849719e-04 ** NO ** 2nd-Deriv -1.38194945e-04 ** NO ** 3rd-Deriv 8.72983507e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.77500,12.65075] at 1088 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CfPu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CfPu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CfPu.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CfPu.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Cf--Ra ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.88999887e+00 -1.02952512e+00 35 70 none Cutoff separation: 1.38624000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 4.35369552e-04 ** NO ** 2nd-Deriv -2.19757014e-04 ** NO ** 3rd-Deriv 1.26693488e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.94500,13.86240] at 1192 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CfRa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CfRa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CfRa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CfRa.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Cf--Rb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.87999773e+00 -5.38746845e-01 35 70 none Cutoff separation: 1.38267500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.28415719e-04 ** NO ** 2nd-Deriv -1.15593441e-04 ** NO ** 3rd-Deriv 6.68093654e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.94000,13.82675] at 1189 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CfRb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CfRb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CfRb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CfRb.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Cf--Re ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.18999785e+00 -1.65869786e+00 33 66 none Cutoff separation: 1.13679000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 8.55344656e-04 ** NO ** 2nd-Deriv -5.26485597e-04 ** NO ** 3rd-Deriv 3.70141067e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.59500,11.36790] at 978 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CfRe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CfRe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CfRe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CfRe.dat") ==> Suspected discontinuity encountered at r=1.61499893e+00 (|T^5| = 6.05786717e+00) ==> Suspected discontinuity encountered at r=1.62499893e+00 (|T^5| = 5.36118372e+00) ==> Suspected discontinuity encountered at r=1.63499893e+00 (|T^5| = 4.73299871e+00) ==> Suspected discontinuity encountered at r=1.64499893e+00 (|T^5| = 4.20260354e+00) ==> Suspected discontinuity encountered at r=1.65499893e+00 (|T^5| = 3.71522489e+00) ==> Suspected discontinuity encountered at r=1.66499893e+00 (|T^5| = 3.30097986e+00) ==> Suspected discontinuity encountered at r=1.67499893e+00 (|T^5| = 2.92340920e+00) ==> Suspected discontinuity encountered at r=1.68499893e+00 (|T^5| = 2.59960803e+00) ==> Suspected discontinuity encountered at r=1.69499893e+00 (|T^5| = 2.29711296e+00) ==> Suspected discontinuity encountered at r=1.70499893e+00 (|T^5| = 2.08334069e+00) ==> Suspected discontinuity encountered at r=1.71499893e+00 (|T^5| = 1.81565134e+00) ==> Suspected discontinuity encountered at r=1.72499893e+00 (|T^5| = 1.60750891e+00) ==> Suspected discontinuity encountered at r=1.73499893e+00 (|T^5| = 1.46433009e+00) ==> Suspected discontinuity encountered at r=1.74499893e+00 (|T^5| = 1.29745877e+00) ==> Suspected discontinuity encountered at r=1.75499893e+00 (|T^5| = 1.14461093e+00) ==> Suspected discontinuity encountered at r=1.76499893e+00 (|T^5| = 1.03404694e+00) ==> Suspected discontinuity encountered at r=1.13349989e+01 (|T^5| = 1.20903999e+01) ----------------------------------------------------------------------------------------------------- DIMER Cf--Rf ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.24999907e+00 -1.36925823e+00 33 67 none Cutoff separation: 1.15817000e+01 -1.79487371e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.79487371e-12 yes 1st-Deriv 6.93061780e-04 ** NO ** 2nd-Deriv -4.18712367e-04 ** NO ** 3rd-Deriv 2.89026539e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.62500,11.58170] at 996 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CfRf.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CfRf.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CfRf.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CfRf.dat") ==> Suspected discontinuity encountered at r=1.64499954e+00 (|T^5| = 4.33938533e+00) ==> Suspected discontinuity encountered at r=1.65499954e+00 (|T^5| = 3.83390541e+00) ==> Suspected discontinuity encountered at r=1.66499954e+00 (|T^5| = 3.40827829e+00) ==> Suspected discontinuity encountered at r=1.67499954e+00 (|T^5| = 3.01916825e+00) ==> Suspected discontinuity encountered at r=1.68499954e+00 (|T^5| = 2.68130194e+00) ==> Suspected discontinuity encountered at r=1.69499954e+00 (|T^5| = 2.37454399e+00) ==> Suspected discontinuity encountered at r=1.70499954e+00 (|T^5| = 2.15443747e+00) ==> Suspected discontinuity encountered at r=1.71499954e+00 (|T^5| = 1.86553617e+00) ==> Suspected discontinuity encountered at r=1.72499954e+00 (|T^5| = 1.66255010e+00) ==> Suspected discontinuity encountered at r=1.73499954e+00 (|T^5| = 1.51902828e+00) ==> Suspected discontinuity encountered at r=1.74499954e+00 (|T^5| = 1.32958666e+00) ==> Suspected discontinuity encountered at r=1.75499954e+00 (|T^5| = 1.18886173e+00) ==> Suspected discontinuity encountered at r=1.76499954e+00 (|T^5| = 1.06360598e+00) ----------------------------------------------------------------------------------------------------- DIMER Cf--Rg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.88999742e+00 -1.13415122e+00 34 68 none Cutoff separation: 1.02988000e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 6.45568521e-04 ** NO ** 2nd-Deriv -4.38614383e-04 ** NO ** 3rd-Deriv 3.40240181e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.44500,10.29880] at 886 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CfRg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CfRg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CfRg.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CfRg.dat") ==> Suspected discontinuity encountered at r=1.46499871e+00 (|T^5| = 8.86278319e+00) ==> Suspected discontinuity encountered at r=1.47499871e+00 (|T^5| = 7.70295864e+00) ==> Suspected discontinuity encountered at r=1.48499871e+00 (|T^5| = 6.76692036e+00) ==> Suspected discontinuity encountered at r=1.49499871e+00 (|T^5| = 5.90519069e+00) ==> Suspected discontinuity encountered at r=1.50499871e+00 (|T^5| = 5.16182236e+00) ==> Suspected discontinuity encountered at r=1.51499871e+00 (|T^5| = 4.53667890e+00) ==> Suspected discontinuity encountered at r=1.52499871e+00 (|T^5| = 3.97310310e+00) ==> Suspected discontinuity encountered at r=1.53499871e+00 (|T^5| = 3.48240649e+00) ==> Suspected discontinuity encountered at r=1.54499871e+00 (|T^5| = 3.07028014e+00) ==> Suspected discontinuity encountered at r=1.55499871e+00 (|T^5| = 2.69164205e+00) ==> Suspected discontinuity encountered at r=1.56499871e+00 (|T^5| = 2.36536369e+00) ==> Suspected discontinuity encountered at r=1.57499871e+00 (|T^5| = 2.09778607e+00) ==> Suspected discontinuity encountered at r=1.58499871e+00 (|T^5| = 1.83068260e+00) ==> Suspected discontinuity encountered at r=1.59499871e+00 (|T^5| = 1.62852139e+00) ==> Suspected discontinuity encountered at r=1.60499871e+00 (|T^5| = 1.43058655e+00) ==> Suspected discontinuity encountered at r=1.61499871e+00 (|T^5| = 1.26605497e+00) ==> Suspected discontinuity encountered at r=1.62499871e+00 (|T^5| = 1.11922046e+00) ----------------------------------------------------------------------------------------------------- DIMER Cf--Rh ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.09999885e+00 -1.22115406e+00 34 68 none Cutoff separation: 1.10471500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 6.48009040e-04 ** NO ** 2nd-Deriv -4.10454986e-04 ** NO ** 3rd-Deriv 2.96920856e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.55000,11.04715] at 950 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CfRh.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CfRh.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CfRh.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CfRh.dat") ==> Suspected discontinuity encountered at r=1.56999942e+00 (|T^5| = 5.56340622e+00) ==> Suspected discontinuity encountered at r=1.57999942e+00 (|T^5| = 4.90805082e+00) ==> Suspected discontinuity encountered at r=1.58999942e+00 (|T^5| = 4.29971336e+00) ==> Suspected discontinuity encountered at r=1.59999942e+00 (|T^5| = 3.82448471e+00) ==> Suspected discontinuity encountered at r=1.60999942e+00 (|T^5| = 3.35697442e+00) ==> Suspected discontinuity encountered at r=1.61999942e+00 (|T^5| = 2.98827861e+00) ==> Suspected discontinuity encountered at r=1.62999942e+00 (|T^5| = 2.60737265e+00) ==> Suspected discontinuity encountered at r=1.63999942e+00 (|T^5| = 2.35494957e+00) ==> Suspected discontinuity encountered at r=1.64999942e+00 (|T^5| = 2.04269819e+00) ==> Suspected discontinuity encountered at r=1.65999942e+00 (|T^5| = 1.83982112e+00) ==> Suspected discontinuity encountered at r=1.66999942e+00 (|T^5| = 1.61401216e+00) ==> Suspected discontinuity encountered at r=1.67999942e+00 (|T^5| = 1.44759899e+00) ==> Suspected discontinuity encountered at r=1.68999942e+00 (|T^5| = 1.26883050e+00) ==> Suspected discontinuity encountered at r=1.69999942e+00 (|T^5| = 1.14457161e+00) ==> Suspected discontinuity encountered at r=1.70999942e+00 (|T^5| = 1.01981820e+00) ----------------------------------------------------------------------------------------------------- DIMER Cf--Rn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.18000233e+00 -1.15438332e-01 33 66 none Cutoff separation: 1.13322500e+01 -2.86082654e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.86082654e-13 yes 1st-Deriv 5.97165897e-05 ** NO ** 2nd-Deriv -3.68718561e-05 ** NO ** 3rd-Deriv 2.60119605e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.59000,11.33225] at 975 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CfRn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CfRn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CfRn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CfRn.dat") ==> Suspected discontinuity encountered at r=1.13000012e+01 (|T^5| = 1.01753980e+00) ----------------------------------------------------------------------------------------------------- DIMER Cf--Ru ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.13999779e+00 -1.10270007e+00 33 66 none Cutoff separation: 1.11897000e+01 -1.08289788e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.08289788e-12 yes 1st-Deriv 5.77693797e-04 ** NO ** 2nd-Deriv -3.61239649e-04 ** NO ** 3rd-Deriv 2.58090020e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.57000,11.18970] at 962 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CfRu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CfRu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CfRu.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CfRu.dat") ==> Suspected discontinuity encountered at r=1.58999889e+00 (|T^5| = 4.56662486e+00) ==> Suspected discontinuity encountered at r=1.59999889e+00 (|T^5| = 4.00416506e+00) ==> Suspected discontinuity encountered at r=1.60999889e+00 (|T^5| = 3.53969169e+00) ==> Suspected discontinuity encountered at r=1.61999889e+00 (|T^5| = 3.14419787e+00) ==> Suspected discontinuity encountered at r=1.62999889e+00 (|T^5| = 2.76143460e+00) ==> Suspected discontinuity encountered at r=1.63999889e+00 (|T^5| = 2.45567108e+00) ==> Suspected discontinuity encountered at r=1.64999889e+00 (|T^5| = 2.17420526e+00) ==> Suspected discontinuity encountered at r=1.65999889e+00 (|T^5| = 1.92436460e+00) ==> Suspected discontinuity encountered at r=1.66999889e+00 (|T^5| = 1.70863439e+00) ==> Suspected discontinuity encountered at r=1.67999889e+00 (|T^5| = 1.51519306e+00) ==> Suspected discontinuity encountered at r=1.68999889e+00 (|T^5| = 1.34570870e+00) ==> Suspected discontinuity encountered at r=1.69999889e+00 (|T^5| = 1.19676354e+00) ==> Suspected discontinuity encountered at r=1.70999889e+00 (|T^5| = 1.08288361e+00) ----------------------------------------------------------------------------------------------------- DIMER Cf--S ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.73000168e+00 -1.64567220e+00 32 64 none Cutoff separation: 9.72862500e+00 -3.42812671e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -3.42812671e-12 yes 1st-Deriv 9.91639763e-04 ** NO ** 2nd-Deriv -7.13211962e-04 ** NO ** 3rd-Deriv 5.86086082e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.36500,9.72862] at 837 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CfS.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CfS.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CfS.dat") ==> Suspected discontinuity encountered at r=1.38500084e+00 (|T^5| = 1.45172180e+00) ==> Suspected discontinuity encountered at r=1.39500084e+00 (|T^5| = 1.26674649e+00) ==> Suspected discontinuity encountered at r=1.40500084e+00 (|T^5| = 1.10640061e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CfS.dat") ==> Suspected discontinuity encountered at r=1.38500084e+00 (|T^5| = 1.98701102e+01) ==> Suspected discontinuity encountered at r=1.39500084e+00 (|T^5| = 1.72004679e+01) ==> Suspected discontinuity encountered at r=1.40500084e+00 (|T^5| = 1.49198200e+01) ==> Suspected discontinuity encountered at r=1.41500084e+00 (|T^5| = 1.29460655e+01) ==> Suspected discontinuity encountered at r=1.42500084e+00 (|T^5| = 1.12726680e+01) ==> Suspected discontinuity encountered at r=1.43500084e+00 (|T^5| = 9.77115148e+00) ==> Suspected discontinuity encountered at r=1.44500084e+00 (|T^5| = 8.54009918e+00) ==> Suspected discontinuity encountered at r=1.45500084e+00 (|T^5| = 7.40896233e+00) ==> Suspected discontinuity encountered at r=1.46500084e+00 (|T^5| = 6.49798733e+00) ==> Suspected discontinuity encountered at r=1.47500084e+00 (|T^5| = 5.64912237e+00) ==> Suspected discontinuity encountered at r=1.48500084e+00 (|T^5| = 4.94796796e+00) ==> Suspected discontinuity encountered at r=1.49500084e+00 (|T^5| = 4.32382371e+00) ==> Suspected discontinuity encountered at r=1.50500084e+00 (|T^5| = 3.78089342e+00) ==> Suspected discontinuity encountered at r=1.51500084e+00 (|T^5| = 3.32659594e+00) ==> Suspected discontinuity encountered at r=1.52500084e+00 (|T^5| = 2.90639966e+00) ==> Suspected discontinuity encountered at r=1.53500084e+00 (|T^5| = 2.55242702e+00) ==> Suspected discontinuity encountered at r=1.54500084e+00 (|T^5| = 2.24326807e+00) ==> Suspected discontinuity encountered at r=1.55500084e+00 (|T^5| = 1.97739510e+00) ==> Suspected discontinuity encountered at r=1.56500084e+00 (|T^5| = 1.73001948e+00) ==> Suspected discontinuity encountered at r=1.57500084e+00 (|T^5| = 1.53383787e+00) ==> Suspected discontinuity encountered at r=1.58500084e+00 (|T^5| = 1.34429447e+00) ==> Suspected discontinuity encountered at r=1.59500084e+00 (|T^5| = 1.18911651e+00) ==> Suspected discontinuity encountered at r=1.60500084e+00 (|T^5| = 1.04967481e+00) ==> Suspected discontinuity encountered at r=9.69500084e+00 (|T^5| = 2.55759365e+00) ----------------------------------------------------------------------------------------------------- DIMER Cf--Sb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.07000105e+00 -1.38355754e+00 34 68 none Cutoff separation: 1.09402450e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 7.41365398e-04 ** NO ** 2nd-Deriv -4.74161962e-04 ** NO ** 3rd-Deriv 3.46407355e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.53500,10.94025] at 941 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CfSb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CfSb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CfSb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CfSb.dat") ==> Suspected discontinuity encountered at r=1.55500053e+00 (|T^5| = 6.76693886e+00) ==> Suspected discontinuity encountered at r=1.56500053e+00 (|T^5| = 5.98887606e+00) ==> Suspected discontinuity encountered at r=1.57500053e+00 (|T^5| = 5.25134797e+00) ==> Suspected discontinuity encountered at r=1.58500053e+00 (|T^5| = 4.64846448e+00) ==> Suspected discontinuity encountered at r=1.59500053e+00 (|T^5| = 4.07206213e+00) ==> Suspected discontinuity encountered at r=1.60500053e+00 (|T^5| = 3.62056681e+00) ==> Suspected discontinuity encountered at r=1.61500053e+00 (|T^5| = 3.18962680e+00) ==> Suspected discontinuity encountered at r=1.62500053e+00 (|T^5| = 2.81963804e+00) ==> Suspected discontinuity encountered at r=1.63500053e+00 (|T^5| = 2.48768945e+00) ==> Suspected discontinuity encountered at r=1.64500053e+00 (|T^5| = 2.21916582e+00) ==> Suspected discontinuity encountered at r=1.65500053e+00 (|T^5| = 1.95147371e+00) ==> Suspected discontinuity encountered at r=1.66500053e+00 (|T^5| = 1.74010459e+00) ==> Suspected discontinuity encountered at r=1.67500053e+00 (|T^5| = 1.53311391e+00) ==> Suspected discontinuity encountered at r=1.68500053e+00 (|T^5| = 1.37866570e+00) ==> Suspected discontinuity encountered at r=1.69500053e+00 (|T^5| = 1.19938695e+00) ==> Suspected discontinuity encountered at r=1.70500053e+00 (|T^5| = 1.10428248e+00) ----------------------------------------------------------------------------------------------------- DIMER Cf--Sc ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.38000262e+00 -1.01154712e+00 33 66 none Cutoff separation: 1.20449500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 4.92318975e-04 ** NO ** 2nd-Deriv -2.85999514e-04 ** NO ** 3rd-Deriv 1.89767843e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.69000,12.04495] at 1036 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CfSc.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CfSc.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CfSc.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CfSc.dat") ==> Suspected discontinuity encountered at r=1.71000131e+00 (|T^5| = 2.41410748e+00) ==> Suspected discontinuity encountered at r=1.72000131e+00 (|T^5| = 2.04216749e+00) ==> Suspected discontinuity encountered at r=1.73000131e+00 (|T^5| = 1.90488709e+00) ==> Suspected discontinuity encountered at r=1.74000131e+00 (|T^5| = 1.66651958e+00) ==> Suspected discontinuity encountered at r=1.75000131e+00 (|T^5| = 1.49563391e+00) ==> Suspected discontinuity encountered at r=1.76000131e+00 (|T^5| = 1.32699514e+00) ==> Suspected discontinuity encountered at r=1.77000131e+00 (|T^5| = 1.19289540e+00) ==> Suspected discontinuity encountered at r=1.78000131e+00 (|T^5| = 1.06111662e+00) ----------------------------------------------------------------------------------------------------- DIMER Cf--Se ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.88000190e+00 -1.44887775e+00 34 68 none Cutoff separation: 1.02631650e+01 -3.75579082e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -3.75579082e-12 yes 1st-Deriv 8.27584915e-04 ** NO ** 2nd-Deriv -5.64218606e-04 ** NO ** 3rd-Deriv 4.39501470e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.44000,10.26316] at 883 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CfSe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CfSe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CfSe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CfSe.dat") ==> Suspected discontinuity encountered at r=1.46000095e+00 (|T^5| = 1.16234453e+01) ==> Suspected discontinuity encountered at r=1.47000095e+00 (|T^5| = 1.01061058e+01) ==> Suspected discontinuity encountered at r=1.48000095e+00 (|T^5| = 8.87672343e+00) ==> Suspected discontinuity encountered at r=1.49000095e+00 (|T^5| = 7.70984896e+00) ==> Suspected discontinuity encountered at r=1.50000095e+00 (|T^5| = 6.78650654e+00) ==> Suspected discontinuity encountered at r=1.51000095e+00 (|T^5| = 5.93025860e+00) ==> Suspected discontinuity encountered at r=1.52000095e+00 (|T^5| = 5.19247839e+00) ==> Suspected discontinuity encountered at r=1.53000095e+00 (|T^5| = 4.56048393e+00) ==> Suspected discontinuity encountered at r=1.54000095e+00 (|T^5| = 4.00864296e+00) ==> Suspected discontinuity encountered at r=1.55000095e+00 (|T^5| = 3.52169798e+00) ==> Suspected discontinuity encountered at r=1.56000095e+00 (|T^5| = 3.09297958e+00) ==> Suspected discontinuity encountered at r=1.57000095e+00 (|T^5| = 2.72626713e+00) ==> Suspected discontinuity encountered at r=1.58000095e+00 (|T^5| = 2.40223466e+00) ==> Suspected discontinuity encountered at r=1.59000095e+00 (|T^5| = 2.11834832e+00) ==> Suspected discontinuity encountered at r=1.60000095e+00 (|T^5| = 1.86611028e+00) ==> Suspected discontinuity encountered at r=1.61000095e+00 (|T^5| = 1.65281099e+00) ==> Suspected discontinuity encountered at r=1.62000095e+00 (|T^5| = 1.45567817e+00) ==> Suspected discontinuity encountered at r=1.63000095e+00 (|T^5| = 1.29262168e+00) ==> Suspected discontinuity encountered at r=1.64000095e+00 (|T^5| = 1.14010942e+00) ==> Suspected discontinuity encountered at r=1.65000095e+00 (|T^5| = 1.00984903e+00) ==> Suspected discontinuity encountered at r=1.02300010e+01 (|T^5| = 8.28982755e+00) ----------------------------------------------------------------------------------------------------- DIMER Cf--Sg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.10999998e+00 -1.95679489e+00 33 66 none Cutoff separation: 1.10828000e+01 -2.45531980e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.45531980e-12 yes 1st-Deriv 1.03503374e-03 ** NO ** 2nd-Deriv -6.53463242e-04 ** NO ** 3rd-Deriv 4.71374328e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.55500,11.08280] at 953 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CfSg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CfSg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CfSg.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CfSg.dat") ==> Suspected discontinuity encountered at r=1.57499999e+00 (|T^5| = 8.64581092e+00) ==> Suspected discontinuity encountered at r=1.58499999e+00 (|T^5| = 7.70893072e+00) ==> Suspected discontinuity encountered at r=1.59499999e+00 (|T^5| = 6.71757094e+00) ==> Suspected discontinuity encountered at r=1.60499999e+00 (|T^5| = 5.98025102e+00) ==> Suspected discontinuity encountered at r=1.61499999e+00 (|T^5| = 5.27027727e+00) ==> Suspected discontinuity encountered at r=1.62499999e+00 (|T^5| = 4.65546814e+00) ==> Suspected discontinuity encountered at r=1.63499999e+00 (|T^5| = 4.11903150e+00) ==> Suspected discontinuity encountered at r=1.64499999e+00 (|T^5| = 3.65721573e+00) ==> Suspected discontinuity encountered at r=1.65499999e+00 (|T^5| = 3.23094329e+00) ==> Suspected discontinuity encountered at r=1.66499999e+00 (|T^5| = 2.86331838e+00) ==> Suspected discontinuity encountered at r=1.67499999e+00 (|T^5| = 2.55376970e+00) ==> Suspected discontinuity encountered at r=1.68499999e+00 (|T^5| = 2.25178209e+00) ==> Suspected discontinuity encountered at r=1.69499999e+00 (|T^5| = 2.00123111e+00) ==> Suspected discontinuity encountered at r=1.70499999e+00 (|T^5| = 1.81797409e+00) ==> Suspected discontinuity encountered at r=1.71499999e+00 (|T^5| = 1.56349736e+00) ==> Suspected discontinuity encountered at r=1.72499999e+00 (|T^5| = 1.41597982e+00) ==> Suspected discontinuity encountered at r=1.73499999e+00 (|T^5| = 1.26019265e+00) ==> Suspected discontinuity encountered at r=1.74499999e+00 (|T^5| = 1.13142256e+00) ==> Suspected discontinuity encountered at r=1.75499999e+00 (|T^5| = 1.00195032e+00) ----------------------------------------------------------------------------------------------------- DIMER Cf--Si ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.79000289e+00 -1.40269600e+00 34 68 none Cutoff separation: 9.94243999e+00 -5.64636185e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -5.64636185e-12 yes 1st-Deriv 8.27054224e-04 ** NO ** 2nd-Deriv -5.82045792e-04 ** NO ** 3rd-Deriv 4.68013535e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.39500,9.94244] at 855 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CfSi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CfSi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CfSi.dat") ==> Suspected discontinuity encountered at r=1.41500145e+00 (|T^5| = 1.07034718e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CfSi.dat") ==> Suspected discontinuity encountered at r=1.41500145e+00 (|T^5| = 1.43617918e+01) ==> Suspected discontinuity encountered at r=1.42500145e+00 (|T^5| = 1.24168245e+01) ==> Suspected discontinuity encountered at r=1.43500145e+00 (|T^5| = 1.08508064e+01) ==> Suspected discontinuity encountered at r=1.44500145e+00 (|T^5| = 9.43795505e+00) ==> Suspected discontinuity encountered at r=1.45500145e+00 (|T^5| = 8.20530912e+00) ==> Suspected discontinuity encountered at r=1.46500145e+00 (|T^5| = 7.17622489e+00) ==> Suspected discontinuity encountered at r=1.47500145e+00 (|T^5| = 6.26426457e+00) ==> Suspected discontinuity encountered at r=1.48500145e+00 (|T^5| = 5.46807738e+00) ==> Suspected discontinuity encountered at r=1.49500145e+00 (|T^5| = 4.78243487e+00) ==> Suspected discontinuity encountered at r=1.50500145e+00 (|T^5| = 4.19576064e+00) ==> Suspected discontinuity encountered at r=1.51500145e+00 (|T^5| = 3.66818613e+00) ==> Suspected discontinuity encountered at r=1.52500145e+00 (|T^5| = 3.21989195e+00) ==> Suspected discontinuity encountered at r=1.53500145e+00 (|T^5| = 2.82655959e+00) ==> Suspected discontinuity encountered at r=1.54500145e+00 (|T^5| = 2.48127560e+00) ==> Suspected discontinuity encountered at r=1.55500145e+00 (|T^5| = 2.18815938e+00) ==> Suspected discontinuity encountered at r=1.56500145e+00 (|T^5| = 1.91355728e+00) ==> Suspected discontinuity encountered at r=1.57500145e+00 (|T^5| = 1.69841167e+00) ==> Suspected discontinuity encountered at r=1.58500145e+00 (|T^5| = 1.48599246e+00) ==> Suspected discontinuity encountered at r=1.59500145e+00 (|T^5| = 1.31888366e+00) ==> Suspected discontinuity encountered at r=1.60500145e+00 (|T^5| = 1.15853565e+00) ==> Suspected discontinuity encountered at r=1.61500145e+00 (|T^5| = 1.02697711e+00) ----------------------------------------------------------------------------------------------------- DIMER Cf--Sm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.66000078e+00 -5.68340482e-01 34 68 none Cutoff separation: 1.30427500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.55449280e-04 ** NO ** 2nd-Deriv -1.37044463e-04 ** NO ** 3rd-Deriv 8.39715067e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.83000,13.04275] at 1122 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CfSm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CfSm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CfSm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CfSm.dat") ==> Suspected discontinuity encountered at r=1.30100004e+01 (|T^5| = 4.09840901e+00) ----------------------------------------------------------------------------------------------------- DIMER Cf--Sn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.07000105e+00 -1.08537753e+00 34 68 none Cutoff separation: 1.09402450e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 5.81588636e-04 ** NO ** 2nd-Deriv -3.71972053e-04 ** NO ** 3rd-Deriv 2.71750721e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.53500,10.94025] at 941 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CfSn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CfSn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CfSn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CfSn.dat") ==> Suspected discontinuity encountered at r=1.55500053e+00 (|T^5| = 5.31085130e+00) ==> Suspected discontinuity encountered at r=1.56500053e+00 (|T^5| = 4.69594502e+00) ==> Suspected discontinuity encountered at r=1.57500053e+00 (|T^5| = 4.12066908e+00) ==> Suspected discontinuity encountered at r=1.58500053e+00 (|T^5| = 3.64674263e+00) ==> Suspected discontinuity encountered at r=1.59500053e+00 (|T^5| = 3.19342238e+00) ==> Suspected discontinuity encountered at r=1.60500053e+00 (|T^5| = 2.84120297e+00) ==> Suspected discontinuity encountered at r=1.61500053e+00 (|T^5| = 2.50255488e+00) ==> Suspected discontinuity encountered at r=1.62500053e+00 (|T^5| = 2.21100106e+00) ==> Suspected discontinuity encountered at r=1.63500053e+00 (|T^5| = 1.95183568e+00) ==> Suspected discontinuity encountered at r=1.64500053e+00 (|T^5| = 1.74122406e+00) ==> Suspected discontinuity encountered at r=1.65500053e+00 (|T^5| = 1.53043666e+00) ==> Suspected discontinuity encountered at r=1.66500053e+00 (|T^5| = 1.36553269e+00) ==> Suspected discontinuity encountered at r=1.67500053e+00 (|T^5| = 1.20274392e+00) ==> Suspected discontinuity encountered at r=1.68500053e+00 (|T^5| = 1.08099467e+00) ----------------------------------------------------------------------------------------------------- DIMER Cf--Sr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.63000298e+00 -2.88115400e-01 35 70 none Cutoff separation: 1.29358500e+01 -7.28430337e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -7.28430337e-13 yes 1st-Deriv 1.30568051e-04 ** NO ** 2nd-Deriv -7.06249408e-05 ** NO ** 3rd-Deriv 4.36472975e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.81500,12.93585] at 1113 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CfSr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CfSr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CfSr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CfSr.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Cf--Ta ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.38000262e+00 -1.57527002e+00 33 66 none Cutoff separation: 1.20449500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 7.66682348e-04 ** NO ** 2nd-Deriv -4.45383563e-04 ** NO ** 3rd-Deriv 2.95523152e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.69000,12.04495] at 1036 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CfTa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CfTa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CfTa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CfTa.dat") ==> Suspected discontinuity encountered at r=1.71000131e+00 (|T^5| = 3.75854621e+00) ==> Suspected discontinuity encountered at r=1.72000131e+00 (|T^5| = 3.18158163e+00) ==> Suspected discontinuity encountered at r=1.73000131e+00 (|T^5| = 2.96367607e+00) ==> Suspected discontinuity encountered at r=1.74000131e+00 (|T^5| = 2.59994274e+00) ==> Suspected discontinuity encountered at r=1.75000131e+00 (|T^5| = 2.32374568e+00) ==> Suspected discontinuity encountered at r=1.76000131e+00 (|T^5| = 2.07099581e+00) ==> Suspected discontinuity encountered at r=1.77000131e+00 (|T^5| = 1.85496687e+00) ==> Suspected discontinuity encountered at r=1.78000131e+00 (|T^5| = 1.65350281e+00) ==> Suspected discontinuity encountered at r=1.79000131e+00 (|T^5| = 1.47327018e+00) ==> Suspected discontinuity encountered at r=1.80000131e+00 (|T^5| = 1.33832728e+00) ==> Suspected discontinuity encountered at r=1.81000131e+00 (|T^5| = 1.16948302e+00) ==> Suspected discontinuity encountered at r=1.82000131e+00 (|T^5| = 1.07167710e+00) ----------------------------------------------------------------------------------------------------- DIMER Cf--Tb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.62000184e+00 -9.31539665e-01 35 70 none Cutoff separation: 1.29002000e+01 -2.02043222e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.02043222e-12 yes 1st-Deriv 4.23323477e-04 ** NO ** 2nd-Deriv -2.29610666e-04 ** NO ** 3rd-Deriv 1.42295067e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.81000,12.90020] at 1110 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CfTb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CfTb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CfTb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CfTb.dat") ==> Suspected discontinuity encountered at r=1.83000092e+00 (|T^5| = 1.26487707e+00) ==> Suspected discontinuity encountered at r=1.84000092e+00 (|T^5| = 1.16211290e+00) ==> Suspected discontinuity encountered at r=1.85000092e+00 (|T^5| = 1.02104358e+00) ----------------------------------------------------------------------------------------------------- DIMER Cf--Tc ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.14999892e+00 -1.44776933e+00 33 66 none Cutoff separation: 1.12253500e+01 -2.89987348e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.89987348e-12 yes 1st-Deriv 7.56059400e-04 ** NO ** 2nd-Deriv -4.71272586e-04 ** NO ** 3rd-Deriv 3.35634449e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.57500,11.22535] at 966 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CfTc.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CfTc.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CfTc.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CfTc.dat") ==> Suspected discontinuity encountered at r=1.59499946e+00 (|T^5| = 5.86678160e+00) ==> Suspected discontinuity encountered at r=1.60499946e+00 (|T^5| = 5.12953568e+00) ==> Suspected discontinuity encountered at r=1.61499946e+00 (|T^5| = 4.53259421e+00) ==> Suspected discontinuity encountered at r=1.62499946e+00 (|T^5| = 4.04306912e+00) ==> Suspected discontinuity encountered at r=1.63499946e+00 (|T^5| = 3.53578740e+00) ==> Suspected discontinuity encountered at r=1.64499946e+00 (|T^5| = 3.15584827e+00) ==> Suspected discontinuity encountered at r=1.65499946e+00 (|T^5| = 2.79176913e+00) ==> Suspected discontinuity encountered at r=1.66499946e+00 (|T^5| = 2.46485934e+00) ==> Suspected discontinuity encountered at r=1.67499946e+00 (|T^5| = 2.21021234e+00) ==> Suspected discontinuity encountered at r=1.68499946e+00 (|T^5| = 1.92829780e+00) ==> Suspected discontinuity encountered at r=1.69499946e+00 (|T^5| = 1.74732421e+00) ==> Suspected discontinuity encountered at r=1.70499946e+00 (|T^5| = 1.54481314e+00) ==> Suspected discontinuity encountered at r=1.71499946e+00 (|T^5| = 1.36599298e+00) ==> Suspected discontinuity encountered at r=1.72499946e+00 (|T^5| = 1.21190508e+00) ==> Suspected discontinuity encountered at r=1.73499946e+00 (|T^5| = 1.09253621e+00) ==> Suspected discontinuity encountered at r=1.11949995e+01 (|T^5| = 2.01234642e+00) ----------------------------------------------------------------------------------------------------- DIMER Cf--Te ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.05999991e+00 -1.27708057e+00 34 68 none Cutoff separation: 1.09046100e+01 -6.27156183e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -6.27156183e-12 yes 1st-Deriv 6.86545262e-04 ** NO ** 2nd-Deriv -4.40529693e-04 ** NO ** 3rd-Deriv 3.22967851e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.53000,10.90461] at 938 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CfTe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CfTe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CfTe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CfTe.dat") ==> Suspected discontinuity encountered at r=1.54999996e+00 (|T^5| = 6.40951875e+00) ==> Suspected discontinuity encountered at r=1.55999996e+00 (|T^5| = 5.65323483e+00) ==> Suspected discontinuity encountered at r=1.56999996e+00 (|T^5| = 4.97618613e+00) ==> Suspected discontinuity encountered at r=1.57999996e+00 (|T^5| = 4.37711673e+00) ==> Suspected discontinuity encountered at r=1.58999996e+00 (|T^5| = 3.87527510e+00) ==> Suspected discontinuity encountered at r=1.59999996e+00 (|T^5| = 3.39901949e+00) ==> Suspected discontinuity encountered at r=1.60999996e+00 (|T^5| = 3.01989221e+00) ==> Suspected discontinuity encountered at r=1.61999996e+00 (|T^5| = 2.65193885e+00) ==> Suspected discontinuity encountered at r=1.62999996e+00 (|T^5| = 2.36692032e+00) ==> Suspected discontinuity encountered at r=1.63999996e+00 (|T^5| = 2.07210984e+00) ==> Suspected discontinuity encountered at r=1.64999996e+00 (|T^5| = 1.85189826e+00) ==> Suspected discontinuity encountered at r=1.65999996e+00 (|T^5| = 1.63335318e+00) ==> Suspected discontinuity encountered at r=1.66999996e+00 (|T^5| = 1.45496462e+00) ==> Suspected discontinuity encountered at r=1.67999996e+00 (|T^5| = 1.28250535e+00) ==> Suspected discontinuity encountered at r=1.68999996e+00 (|T^5| = 1.14861427e+00) ==> Suspected discontinuity encountered at r=1.69999996e+00 (|T^5| = 1.01254646e+00) ----------------------------------------------------------------------------------------------------- DIMER Cf--Th ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.73999865e+00 -1.19738404e+00 35 70 none Cutoff separation: 1.33278500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 5.26665362e-04 ** NO ** 2nd-Deriv -2.76499517e-04 ** NO ** 3rd-Deriv 1.65815539e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.87000,13.32785] at 1146 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CfTh.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CfTh.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CfTh.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CfTh.dat") ==> Suspected discontinuity encountered at r=1.88999933e+00 (|T^5| = 1.27758250e+00) ==> Suspected discontinuity encountered at r=1.89999933e+00 (|T^5| = 1.15038712e+00) ==> Suspected discontinuity encountered at r=1.90999933e+00 (|T^5| = 1.04460040e+00) ----------------------------------------------------------------------------------------------------- DIMER Cf--Ti ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.28000247e+00 -8.55321863e-01 33 66 none Cutoff separation: 1.16886000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 4.28973482e-04 ** NO ** 2nd-Deriv -2.56794730e-04 ** NO ** 3rd-Deriv 1.75609333e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.64000,11.68860] at 1005 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CfTi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CfTi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CfTi.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CfTi.dat") ==> Suspected discontinuity encountered at r=1.66000124e+00 (|T^5| = 2.52252617e+00) ==> Suspected discontinuity encountered at r=1.67000124e+00 (|T^5| = 2.23923079e+00) ==> Suspected discontinuity encountered at r=1.68000124e+00 (|T^5| = 1.97881757e+00) ==> Suspected discontinuity encountered at r=1.69000124e+00 (|T^5| = 1.76991691e+00) ==> Suspected discontinuity encountered at r=1.70000124e+00 (|T^5| = 1.55872342e+00) ==> Suspected discontinuity encountered at r=1.71000124e+00 (|T^5| = 1.42934467e+00) ==> Suspected discontinuity encountered at r=1.72000124e+00 (|T^5| = 1.19303743e+00) ==> Suspected discontinuity encountered at r=1.73000124e+00 (|T^5| = 1.13367273e+00) ----------------------------------------------------------------------------------------------------- DIMER Cf--Tl ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.13000226e+00 -5.98080348e-01 33 66 none Cutoff separation: 1.11540500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.14334895e-04 ** NO ** 2nd-Deriv -1.97188919e-04 ** NO ** 3rd-Deriv 1.41295521e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.56500,11.15405] at 959 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CfTl.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CfTl.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CfTl.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CfTl.dat") ==> Suspected discontinuity encountered at r=1.58500113e+00 (|T^5| = 2.53047352e+00) ==> Suspected discontinuity encountered at r=1.59500113e+00 (|T^5| = 2.23775859e+00) ==> Suspected discontinuity encountered at r=1.60500113e+00 (|T^5| = 1.96121591e+00) ==> Suspected discontinuity encountered at r=1.61500113e+00 (|T^5| = 1.74047466e+00) ==> Suspected discontinuity encountered at r=1.62500113e+00 (|T^5| = 1.54014880e+00) ==> Suspected discontinuity encountered at r=1.63500113e+00 (|T^5| = 1.35841916e+00) ==> Suspected discontinuity encountered at r=1.64500113e+00 (|T^5| = 1.20679219e+00) ==> Suspected discontinuity encountered at r=1.65500113e+00 (|T^5| = 1.06666701e+00) ----------------------------------------------------------------------------------------------------- DIMER Cf--Tm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.58000290e+00 -5.68340489e-01 33 66 none Cutoff separation: 1.27577000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.61153243e-04 ** NO ** 2nd-Deriv -1.43234000e-04 ** NO ** 3rd-Deriv 8.97291108e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.79000,12.75770] at 1097 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CfTm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CfTm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CfTm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CfTm.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Cf--Ts ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.33000255e+00 -8.79132474e-01 33 66 none Cutoff separation: 1.18668000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 4.34289802e-04 ** NO ** 2nd-Deriv -2.56075046e-04 ** NO ** 3rd-Deriv 1.72470611e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.66500,11.86680] at 1021 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CfTs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CfTs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CfTs.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CfTs.dat") ==> Suspected discontinuity encountered at r=1.68500127e+00 (|T^5| = 2.30070592e+00) ==> Suspected discontinuity encountered at r=1.69500127e+00 (|T^5| = 2.05167115e+00) ==> Suspected discontinuity encountered at r=1.70500127e+00 (|T^5| = 1.84492479e+00) ==> Suspected discontinuity encountered at r=1.71500127e+00 (|T^5| = 1.59319323e+00) ==> Suspected discontinuity encountered at r=1.72500127e+00 (|T^5| = 1.45880435e+00) ==> Suspected discontinuity encountered at r=1.73500127e+00 (|T^5| = 1.27486993e+00) ==> Suspected discontinuity encountered at r=1.74500127e+00 (|T^5| = 1.16051207e+00) ==> Suspected discontinuity encountered at r=1.75500127e+00 (|T^5| = 1.01597120e+00) ==> Suspected discontinuity encountered at r=1.18350013e+01 (|T^5| = 5.62581699e+00) ----------------------------------------------------------------------------------------------------- DIMER Cf--U ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.63999850e+00 -6.76180196e-01 35 70 none Cutoff separation: 1.29715000e+01 -8.01410696e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -8.01410696e-13 yes 1st-Deriv 3.05584718e-04 ** NO ** 2nd-Deriv -1.64838093e-04 ** NO ** 3rd-Deriv 1.01592494e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.82000,12.97150] at 1116 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CfU.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CfU.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CfU.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CfU.dat") ==> Suspected discontinuity encountered at r=1.29399993e+01 (|T^5| = 3.00148963e+00) ----------------------------------------------------------------------------------------------------- DIMER Cf--V ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.21000013e+00 -1.30617620e+00 34 68 none Cutoff separation: 1.14391500e+01 -2.22526663e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.22526663e-12 yes 1st-Deriv 6.69374458e-04 ** NO ** 2nd-Deriv -4.09441190e-04 ** NO ** 3rd-Deriv 2.86148856e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.60500,11.43915] at 984 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CfV.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CfV.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CfV.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CfV.dat") ==> Suspected discontinuity encountered at r=1.62500006e+00 (|T^5| = 4.55966746e+00) ==> Suspected discontinuity encountered at r=1.63500006e+00 (|T^5| = 4.00784498e+00) ==> Suspected discontinuity encountered at r=1.64500006e+00 (|T^5| = 3.57208707e+00) ==> Suspected discontinuity encountered at r=1.65500006e+00 (|T^5| = 3.14787779e+00) ==> Suspected discontinuity encountered at r=1.66500006e+00 (|T^5| = 2.81582165e+00) ==> Suspected discontinuity encountered at r=1.67500006e+00 (|T^5| = 2.45737921e+00) ==> Suspected discontinuity encountered at r=1.68500006e+00 (|T^5| = 2.23224448e+00) ==> Suspected discontinuity encountered at r=1.69500006e+00 (|T^5| = 1.93379533e+00) ==> Suspected discontinuity encountered at r=1.70500006e+00 (|T^5| = 1.77791280e+00) ==> Suspected discontinuity encountered at r=1.71500006e+00 (|T^5| = 1.53042837e+00) ==> Suspected discontinuity encountered at r=1.72500006e+00 (|T^5| = 1.37407069e+00) ==> Suspected discontinuity encountered at r=1.73500006e+00 (|T^5| = 1.23957368e+00) ==> Suspected discontinuity encountered at r=1.74500006e+00 (|T^5| = 1.09890108e+00) ----------------------------------------------------------------------------------------------------- DIMER Cf--W ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.29999914e+00 -2.06264289e+00 33 67 none Cutoff separation: 1.17598500e+01 -2.26603458e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.26603458e-12 yes 1st-Deriv 1.02822435e-03 ** NO ** 2nd-Deriv -6.11789822e-04 ** NO ** 3rd-Deriv 4.15905537e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.65000,11.75985] at 1011 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CfW.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CfW.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CfW.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CfW.dat") ==> Suspected discontinuity encountered at r=1.66999957e+00 (|T^5| = 5.82218995e+00) ==> Suspected discontinuity encountered at r=1.67999957e+00 (|T^5| = 5.12102860e+00) ==> Suspected discontinuity encountered at r=1.68999957e+00 (|T^5| = 4.59681953e+00) ==> Suspected discontinuity encountered at r=1.69999957e+00 (|T^5| = 4.04115853e+00) ==> Suspected discontinuity encountered at r=1.70999957e+00 (|T^5| = 3.69232792e+00) ==> Suspected discontinuity encountered at r=1.71999957e+00 (|T^5| = 3.14332565e+00) ==> Suspected discontinuity encountered at r=1.72999957e+00 (|T^5| = 2.87969326e+00) ==> Suspected discontinuity encountered at r=1.73999957e+00 (|T^5| = 2.58693154e+00) ==> Suspected discontinuity encountered at r=1.74999957e+00 (|T^5| = 2.25935565e+00) ==> Suspected discontinuity encountered at r=1.75999957e+00 (|T^5| = 2.04083386e+00) ==> Suspected discontinuity encountered at r=1.76999957e+00 (|T^5| = 1.82563757e+00) ==> Suspected discontinuity encountered at r=1.77999957e+00 (|T^5| = 1.61944696e+00) ==> Suspected discontinuity encountered at r=1.78999957e+00 (|T^5| = 1.45103328e+00) ==> Suspected discontinuity encountered at r=1.79999957e+00 (|T^5| = 1.30656833e+00) ==> Suspected discontinuity encountered at r=1.80999957e+00 (|T^5| = 1.15861747e+00) ==> Suspected discontinuity encountered at r=1.81999957e+00 (|T^5| = 1.04783096e+00) ----------------------------------------------------------------------------------------------------- DIMER Cf--Xe ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.08000219e+00 -1.21682685e-01 34 68 none Cutoff separation: 1.09758850e+01 -1.98177832e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.98177832e-13 yes 1st-Deriv 6.49907358e-05 ** NO ** 2nd-Deriv -4.14312517e-05 ** NO ** 3rd-Deriv 3.01774642e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.54000,10.97588] at 944 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CfXe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CfXe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CfXe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CfXe.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Cf--Y ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.58000290e+00 -1.30789766e+00 33 66 none Cutoff separation: 1.27577000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 6.00980789e-04 ** NO ** 2nd-Deriv -3.29618279e-04 ** NO ** 3rd-Deriv 2.06489765e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.79000,12.75770] at 1097 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CfY.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CfY.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CfY.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CfY.dat") ==> Suspected discontinuity encountered at r=1.81000145e+00 (|T^5| = 1.94451798e+00) ==> Suspected discontinuity encountered at r=1.82000145e+00 (|T^5| = 1.76535556e+00) ==> Suspected discontinuity encountered at r=1.83000145e+00 (|T^5| = 1.57843899e+00) ==> Suspected discontinuity encountered at r=1.84000145e+00 (|T^5| = 1.40875674e+00) ==> Suspected discontinuity encountered at r=1.85000145e+00 (|T^5| = 1.27080155e+00) ==> Suspected discontinuity encountered at r=1.86000145e+00 (|T^5| = 1.14382655e+00) ==> Suspected discontinuity encountered at r=1.87000145e+00 (|T^5| = 1.01460263e+00) ----------------------------------------------------------------------------------------------------- DIMER Cf--Yb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.54999950e+00 -2.84299449e-01 33 66 none Cutoff separation: 1.26507500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.31742238e-04 ** NO ** 2nd-Deriv -7.28682483e-05 ** NO ** 3rd-Deriv 4.60311909e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.77500,12.65075] at 1088 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CfYb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CfYb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CfYb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CfYb.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Cf--Zn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.89999856e+00 -3.44568392e-01 34 68 none Cutoff separation: 1.03344350e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.95455585e-04 ** NO ** 2nd-Deriv -1.32346995e-04 ** NO ** 3rd-Deriv 1.02325778e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.45000,10.33444] at 889 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CfZn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CfZn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CfZn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CfZn.dat") ==> Suspected discontinuity encountered at r=1.46999928e+00 (|T^5| = 2.61671645e+00) ==> Suspected discontinuity encountered at r=1.47999928e+00 (|T^5| = 2.28893467e+00) ==> Suspected discontinuity encountered at r=1.48999928e+00 (|T^5| = 1.99838583e+00) ==> Suspected discontinuity encountered at r=1.49999928e+00 (|T^5| = 1.74984275e+00) ==> Suspected discontinuity encountered at r=1.50999928e+00 (|T^5| = 1.53055924e+00) ==> Suspected discontinuity encountered at r=1.51999928e+00 (|T^5| = 1.34762803e+00) ==> Suspected discontinuity encountered at r=1.52999928e+00 (|T^5| = 1.17372663e+00) ==> Suspected discontinuity encountered at r=1.53999928e+00 (|T^5| = 1.03880619e+00) ----------------------------------------------------------------------------------------------------- DIMER Cf--Zr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.43000269e+00 -1.37540902e+00 33 66 none Cutoff separation: 1.22231500e+01 -1.24437505e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.24437505e-12 yes 1st-Deriv 6.59644577e-04 ** NO ** 2nd-Deriv -3.77609580e-04 ** NO ** 3rd-Deriv 2.46975630e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.71500,12.22315] at 1051 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CfZr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CfZr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CfZr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CfZr.dat") ==> Suspected discontinuity encountered at r=1.73500134e+00 (|T^5| = 2.91563930e+00) ==> Suspected discontinuity encountered at r=1.74500134e+00 (|T^5| = 2.53902401e+00) ==> Suspected discontinuity encountered at r=1.75500134e+00 (|T^5| = 2.29878167e+00) ==> Suspected discontinuity encountered at r=1.76500134e+00 (|T^5| = 2.03011073e+00) ==> Suspected discontinuity encountered at r=1.77500134e+00 (|T^5| = 1.83768779e+00) ==> Suspected discontinuity encountered at r=1.78500134e+00 (|T^5| = 1.60854032e+00) ==> Suspected discontinuity encountered at r=1.79500134e+00 (|T^5| = 1.47376765e+00) ==> Suspected discontinuity encountered at r=1.80500134e+00 (|T^5| = 1.29527314e+00) ==> Suspected discontinuity encountered at r=1.81500134e+00 (|T^5| = 1.18149298e+00) ==> Suspected discontinuity encountered at r=1.82500134e+00 (|T^5| = 1.02489513e+00) ----------------------------------------------------------------------------------------------------- DIMER Cl--Cm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.70999941e+00 -2.90776375e+00 32 64 none Cutoff separation: 9.65736500e+00 -7.84718427e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -7.84718427e-12 yes 1st-Deriv 1.76505047e-03 ** NO ** 2nd-Deriv -1.27883536e-03 ** NO ** 3rd-Deriv 1.05864471e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.35500,9.65736] at 831 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ClCm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ClCm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClCm.dat") ==> Suspected discontinuity encountered at r=1.37499970e+00 (|T^5| = 2.69393331e+00) ==> Suspected discontinuity encountered at r=1.38499970e+00 (|T^5| = 2.34832229e+00) ==> Suspected discontinuity encountered at r=1.39499970e+00 (|T^5| = 2.04914068e+00) ==> Suspected discontinuity encountered at r=1.40499970e+00 (|T^5| = 1.78976400e+00) ==> Suspected discontinuity encountered at r=1.41499970e+00 (|T^5| = 1.56470287e+00) ==> Suspected discontinuity encountered at r=1.42499970e+00 (|T^5| = 1.36928247e+00) ==> Suspected discontinuity encountered at r=1.43499970e+00 (|T^5| = 1.19931671e+00) ==> Suspected discontinuity encountered at r=1.44499970e+00 (|T^5| = 1.05148335e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClCm.dat") ==> Suspected discontinuity encountered at r=1.37499970e+00 (|T^5| = 3.70743991e+01) ==> Suspected discontinuity encountered at r=1.38499970e+00 (|T^5| = 3.21183496e+01) ==> Suspected discontinuity encountered at r=1.39499970e+00 (|T^5| = 2.78657745e+01) ==> Suspected discontinuity encountered at r=1.40499970e+00 (|T^5| = 2.41091406e+01) ==> Suspected discontinuity encountered at r=1.41499970e+00 (|T^5| = 2.09588365e+01) ==> Suspected discontinuity encountered at r=1.42499970e+00 (|T^5| = 1.82025506e+01) ==> Suspected discontinuity encountered at r=1.43499970e+00 (|T^5| = 1.58486650e+01) ==> Suspected discontinuity encountered at r=1.44499970e+00 (|T^5| = 1.37783951e+01) ==> Suspected discontinuity encountered at r=1.45499970e+00 (|T^5| = 1.20188581e+01) ==> Suspected discontinuity encountered at r=1.46499970e+00 (|T^5| = 1.04813773e+01) ==> Suspected discontinuity encountered at r=1.47499970e+00 (|T^5| = 9.15798687e+00) ==> Suspected discontinuity encountered at r=1.48499970e+00 (|T^5| = 7.99213936e+00) ==> Suspected discontinuity encountered at r=1.49499970e+00 (|T^5| = 6.99639883e+00) ==> Suspected discontinuity encountered at r=1.50499970e+00 (|T^5| = 6.12944649e+00) ==> Suspected discontinuity encountered at r=1.51499970e+00 (|T^5| = 5.36218523e+00) ==> Suspected discontinuity encountered at r=1.52499970e+00 (|T^5| = 4.70989682e+00) ==> Suspected discontinuity encountered at r=1.53499970e+00 (|T^5| = 4.13075708e+00) ==> Suspected discontinuity encountered at r=1.54499970e+00 (|T^5| = 3.62754387e+00) ==> Suspected discontinuity encountered at r=1.55499970e+00 (|T^5| = 3.19547513e+00) ==> Suspected discontinuity encountered at r=1.56499970e+00 (|T^5| = 2.80228271e+00) ==> Suspected discontinuity encountered at r=1.57499970e+00 (|T^5| = 2.47857290e+00) ==> Suspected discontinuity encountered at r=1.58499970e+00 (|T^5| = 2.17654135e+00) ==> Suspected discontinuity encountered at r=1.59499970e+00 (|T^5| = 1.92307859e+00) ==> Suspected discontinuity encountered at r=1.60499970e+00 (|T^5| = 1.69584023e+00) ==> Suspected discontinuity encountered at r=1.61499970e+00 (|T^5| = 1.50291180e+00) ==> Suspected discontinuity encountered at r=1.62499970e+00 (|T^5| = 1.32216402e+00) ==> Suspected discontinuity encountered at r=1.63499970e+00 (|T^5| = 1.17316920e+00) ==> Suspected discontinuity encountered at r=1.64499970e+00 (|T^5| = 1.04051547e+00) ==> Suspected discontinuity encountered at r=9.62499970e+00 (|T^5| = 3.78647864e+01) ----------------------------------------------------------------------------------------------------- DIMER Cl--Cn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.23999649e+00 -4.27651351e-01 31 62 none Cutoff separation: 7.98245000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.14060741e-04 ** NO ** 2nd-Deriv -2.75303995e-04 ** NO ** 3rd-Deriv 2.75627570e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.12000,7.98245] at 687 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ClCn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ClCn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClCn.dat") ==> Suspected discontinuity encountered at r=1.13999824e+00 (|T^5| = 1.40112358e+00) ==> Suspected discontinuity encountered at r=1.14999824e+00 (|T^5| = 1.18755251e+00) ==> Suspected discontinuity encountered at r=1.15999824e+00 (|T^5| = 1.00798559e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClCn.dat") ==> Suspected discontinuity encountered at r=1.13999824e+00 (|T^5| = 2.32663877e+01) ==> Suspected discontinuity encountered at r=1.14999824e+00 (|T^5| = 1.95559148e+01) ==> Suspected discontinuity encountered at r=1.15999824e+00 (|T^5| = 1.64557650e+01) ==> Suspected discontinuity encountered at r=1.16999824e+00 (|T^5| = 1.38658529e+01) ==> Suspected discontinuity encountered at r=1.17999824e+00 (|T^5| = 1.17067617e+01) ==> Suspected discontinuity encountered at r=1.18999824e+00 (|T^5| = 9.88767575e+00) ==> Suspected discontinuity encountered at r=1.19999824e+00 (|T^5| = 8.37387220e+00) ==> Suspected discontinuity encountered at r=1.20999824e+00 (|T^5| = 7.09612404e+00) ==> Suspected discontinuity encountered at r=1.21999824e+00 (|T^5| = 6.01985071e+00) ==> Suspected discontinuity encountered at r=1.22999824e+00 (|T^5| = 5.11998545e+00) ==> Suspected discontinuity encountered at r=1.23999824e+00 (|T^5| = 4.35103631e+00) ==> Suspected discontinuity encountered at r=1.24999824e+00 (|T^5| = 3.71308250e+00) ==> Suspected discontinuity encountered at r=1.25999824e+00 (|T^5| = 3.16337755e+00) ==> Suspected discontinuity encountered at r=1.26999824e+00 (|T^5| = 2.70446512e+00) ==> Suspected discontinuity encountered at r=1.27999824e+00 (|T^5| = 2.31134209e+00) ==> Suspected discontinuity encountered at r=1.28999824e+00 (|T^5| = 1.98072143e+00) ==> Suspected discontinuity encountered at r=1.29999824e+00 (|T^5| = 1.69614352e+00) ==> Suspected discontinuity encountered at r=1.30999824e+00 (|T^5| = 1.45786378e+00) ==> Suspected discontinuity encountered at r=1.31999824e+00 (|T^5| = 1.25096389e+00) ==> Suspected discontinuity encountered at r=1.32999824e+00 (|T^5| = 1.07705482e+00) ==> Suspected discontinuity encountered at r=7.94999824e+00 (|T^5| = 6.30433704e+00) ----------------------------------------------------------------------------------------------------- DIMER Cl--Co ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.27999542e+00 -2.39103793e+00 31 62 none Cutoff separation: 8.12499500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.72512966e-03 ** NO ** 2nd-Deriv -1.48566910e-03 ** NO ** 3rd-Deriv 1.46109050e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.14000,8.12500] at 699 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ClCo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ClCo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClCo.dat") ==> Suspected discontinuity encountered at r=1.15999771e+00 (|T^5| = 6.97005756e+00) ==> Suspected discontinuity encountered at r=1.16999771e+00 (|T^5| = 5.92442151e+00) ==> Suspected discontinuity encountered at r=1.17999771e+00 (|T^5| = 5.04259606e+00) ==> Suspected discontinuity encountered at r=1.18999771e+00 (|T^5| = 4.29782813e+00) ==> Suspected discontinuity encountered at r=1.19999771e+00 (|T^5| = 3.66793438e+00) ==> Suspected discontinuity encountered at r=1.20999771e+00 (|T^5| = 3.13447284e+00) ==> Suspected discontinuity encountered at r=1.21999771e+00 (|T^5| = 2.68204243e+00) ==> Suspected discontinuity encountered at r=1.22999771e+00 (|T^5| = 2.29779562e+00) ==> Suspected discontinuity encountered at r=1.23999771e+00 (|T^5| = 1.97110118e+00) ==> Suspected discontinuity encountered at r=1.24999771e+00 (|T^5| = 1.69288326e+00) ==> Suspected discontinuity encountered at r=1.25999771e+00 (|T^5| = 1.45571479e+00) ==> Suspected discontinuity encountered at r=1.26999771e+00 (|T^5| = 1.25325384e+00) ==> Suspected discontinuity encountered at r=1.27999771e+00 (|T^5| = 1.08020307e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClCo.dat") ==> Suspected discontinuity encountered at r=1.15999771e+00 (|T^5| = 1.13791495e+02) ==> Suspected discontinuity encountered at r=1.16999771e+00 (|T^5| = 9.59016709e+01) ==> Suspected discontinuity encountered at r=1.17999771e+00 (|T^5| = 8.08996620e+01) ==> Suspected discontinuity encountered at r=1.18999771e+00 (|T^5| = 6.84274258e+01) ==> Suspected discontinuity encountered at r=1.19999771e+00 (|T^5| = 5.78740111e+01) ==> Suspected discontinuity encountered at r=1.20999771e+00 (|T^5| = 4.90553616e+01) ==> Suspected discontinuity encountered at r=1.21999771e+00 (|T^5| = 4.16658837e+01) ==> Suspected discontinuity encountered at r=1.22999771e+00 (|T^5| = 3.53547747e+01) ==> Suspected discontinuity encountered at r=1.23999771e+00 (|T^5| = 3.01331645e+01) ==> Suspected discontinuity encountered at r=1.24999771e+00 (|T^5| = 2.56423355e+01) ==> Suspected discontinuity encountered at r=1.25999771e+00 (|T^5| = 2.18886714e+01) ==> Suspected discontinuity encountered at r=1.26999771e+00 (|T^5| = 1.87030877e+01) ==> Suspected discontinuity encountered at r=1.27999771e+00 (|T^5| = 1.59762990e+01) ==> Suspected discontinuity encountered at r=1.28999771e+00 (|T^5| = 1.36980392e+01) ==> Suspected discontinuity encountered at r=1.29999771e+00 (|T^5| = 1.17348874e+01) ==> Suspected discontinuity encountered at r=1.30999771e+00 (|T^5| = 1.00750438e+01) ==> Suspected discontinuity encountered at r=1.31999771e+00 (|T^5| = 8.65130768e+00) ==> Suspected discontinuity encountered at r=1.32999771e+00 (|T^5| = 7.45223212e+00) ==> Suspected discontinuity encountered at r=1.33999771e+00 (|T^5| = 6.40828594e+00) ==> Suspected discontinuity encountered at r=1.34999771e+00 (|T^5| = 5.53345101e+00) ==> Suspected discontinuity encountered at r=1.35999771e+00 (|T^5| = 4.77054738e+00) ==> Suspected discontinuity encountered at r=1.36999771e+00 (|T^5| = 4.12115828e+00) ==> Suspected discontinuity encountered at r=1.37999771e+00 (|T^5| = 3.57278906e+00) ==> Suspected discontinuity encountered at r=1.38999771e+00 (|T^5| = 3.08292859e+00) ==> Suspected discontinuity encountered at r=1.39999771e+00 (|T^5| = 2.67937061e+00) ==> Suspected discontinuity encountered at r=1.40999771e+00 (|T^5| = 2.32205169e+00) ==> Suspected discontinuity encountered at r=1.41999771e+00 (|T^5| = 2.01739898e+00) ==> Suspected discontinuity encountered at r=1.42999771e+00 (|T^5| = 1.75276952e+00) ==> Suspected discontinuity encountered at r=1.43999771e+00 (|T^5| = 1.52752377e+00) ==> Suspected discontinuity encountered at r=1.44999771e+00 (|T^5| = 1.32648464e+00) ==> Suspected discontinuity encountered at r=1.45999771e+00 (|T^5| = 1.16216007e+00) ==> Suspected discontinuity encountered at r=1.46999771e+00 (|T^5| = 1.00846588e+00) ----------------------------------------------------------------------------------------------------- DIMER Cl--Cr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.40999898e+00 -2.62229155e+00 33 66 none Cutoff separation: 8.58826000e+00 -4.97803925e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -4.97803925e-12 yes 1st-Deriv 1.78994298e-03 ** NO ** 2nd-Deriv -1.45831103e-03 ** NO ** 3rd-Deriv 1.35749808e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.20500,8.58826] at 739 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ClCr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ClCr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClCr.dat") ==> Suspected discontinuity encountered at r=1.22499949e+00 (|T^5| = 5.29724578e+00) ==> Suspected discontinuity encountered at r=1.23499949e+00 (|T^5| = 4.54126105e+00) ==> Suspected discontinuity encountered at r=1.24499949e+00 (|T^5| = 3.89803457e+00) ==> Suspected discontinuity encountered at r=1.25499949e+00 (|T^5| = 3.34996760e+00) ==> Suspected discontinuity encountered at r=1.26499949e+00 (|T^5| = 2.88236333e+00) ==> Suspected discontinuity encountered at r=1.27499949e+00 (|T^5| = 2.48303786e+00) ==> Suspected discontinuity encountered at r=1.28499949e+00 (|T^5| = 2.14143984e+00) ==> Suspected discontinuity encountered at r=1.29499949e+00 (|T^5| = 1.84897423e+00) ==> Suspected discontinuity encountered at r=1.30499949e+00 (|T^5| = 1.59826429e+00) ==> Suspected discontinuity encountered at r=1.31499949e+00 (|T^5| = 1.38304874e+00) ==> Suspected discontinuity encountered at r=1.32499949e+00 (|T^5| = 1.19813573e+00) ==> Suspected discontinuity encountered at r=1.33499949e+00 (|T^5| = 1.03905844e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClCr.dat") ==> Suspected discontinuity encountered at r=1.22499949e+00 (|T^5| = 8.19040530e+01) ==> Suspected discontinuity encountered at r=1.23499949e+00 (|T^5| = 6.96485138e+01) ==> Suspected discontinuity encountered at r=1.24499949e+00 (|T^5| = 5.92857754e+01) ==> Suspected discontinuity encountered at r=1.25499949e+00 (|T^5| = 5.05776717e+01) ==> Suspected discontinuity encountered at r=1.26499949e+00 (|T^5| = 4.31453530e+01) ==> Suspected discontinuity encountered at r=1.27499949e+00 (|T^5| = 3.69020231e+01) ==> Suspected discontinuity encountered at r=1.28499949e+00 (|T^5| = 3.15670314e+01) ==> Suspected discontinuity encountered at r=1.29499949e+00 (|T^5| = 2.70374556e+01) ==> Suspected discontinuity encountered at r=1.30499949e+00 (|T^5| = 2.32112709e+01) ==> Suspected discontinuity encountered at r=1.31499949e+00 (|T^5| = 1.99266321e+01) ==> Suspected discontinuity encountered at r=1.32499949e+00 (|T^5| = 1.71288701e+01) ==> Suspected discontinuity encountered at r=1.33499949e+00 (|T^5| = 1.47488965e+01) ==> Suspected discontinuity encountered at r=1.34499949e+00 (|T^5| = 1.27044232e+01) ==> Suspected discontinuity encountered at r=1.35499949e+00 (|T^5| = 1.09666119e+01) ==> Suspected discontinuity encountered at r=1.36499949e+00 (|T^5| = 9.46764079e+00) ==> Suspected discontinuity encountered at r=1.37499949e+00 (|T^5| = 8.17873894e+00) ==> Suspected discontinuity encountered at r=1.38499949e+00 (|T^5| = 7.09180747e+00) ==> Suspected discontinuity encountered at r=1.39499949e+00 (|T^5| = 6.13123325e+00) ==> Suspected discontinuity encountered at r=1.40499949e+00 (|T^5| = 5.32297586e+00) ==> Suspected discontinuity encountered at r=1.41499949e+00 (|T^5| = 4.61835200e+00) ==> Suspected discontinuity encountered at r=1.42499949e+00 (|T^5| = 4.01856904e+00) ==> Suspected discontinuity encountered at r=1.43499949e+00 (|T^5| = 3.48648888e+00) ==> Suspected discontinuity encountered at r=1.44499949e+00 (|T^5| = 3.04262691e+00) ==> Suspected discontinuity encountered at r=1.45499949e+00 (|T^5| = 2.64903724e+00) ==> Suspected discontinuity encountered at r=1.46499949e+00 (|T^5| = 2.31041575e+00) ==> Suspected discontinuity encountered at r=1.47499949e+00 (|T^5| = 2.01747010e+00) ==> Suspected discontinuity encountered at r=1.48499949e+00 (|T^5| = 1.76351237e+00) ==> Suspected discontinuity encountered at r=1.49499949e+00 (|T^5| = 1.54091612e+00) ==> Suspected discontinuity encountered at r=1.50499949e+00 (|T^5| = 1.35198276e+00) ==> Suspected discontinuity encountered at r=1.51499949e+00 (|T^5| = 1.18091995e+00) ==> Suspected discontinuity encountered at r=1.52499949e+00 (|T^5| = 1.03932892e+00) ==> Suspected discontinuity encountered at r=8.55499949e+00 (|T^5| = 1.10478193e+01) ----------------------------------------------------------------------------------------------------- DIMER Cl--Cs ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.46000049e+00 -1.36538533e+00 33 66 none Cutoff separation: 1.23300150e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 6.49172737e-04 ** NO ** 2nd-Deriv -3.68396344e-04 ** NO ** 3rd-Deriv 2.38816465e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.73000,12.33002] at 1061 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ClCs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ClCs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClCs.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClCs.dat") ==> Suspected discontinuity encountered at r=1.75000025e+00 (|T^5| = 2.62959223e+00) ==> Suspected discontinuity encountered at r=1.76000025e+00 (|T^5| = 2.41346971e+00) ==> Suspected discontinuity encountered at r=1.77000025e+00 (|T^5| = 2.10059412e+00) ==> Suspected discontinuity encountered at r=1.78000025e+00 (|T^5| = 1.91034649e+00) ==> Suspected discontinuity encountered at r=1.79000025e+00 (|T^5| = 1.69780511e+00) ==> Suspected discontinuity encountered at r=1.80000025e+00 (|T^5| = 1.51102131e+00) ==> Suspected discontinuity encountered at r=1.81000025e+00 (|T^5| = 1.37469899e+00) ==> Suspected discontinuity encountered at r=1.82000025e+00 (|T^5| = 1.20843120e+00) ==> Suspected discontinuity encountered at r=1.83000025e+00 (|T^5| = 1.09060537e+00) ----------------------------------------------------------------------------------------------------- DIMER Cl--Cu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.33999663e+00 -3.02469146e+00 32 64 none Cutoff separation: 8.33881001e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.12636095e-03 ** NO ** 2nd-Deriv -1.78426977e-03 ** NO ** 3rd-Deriv 1.70944712e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.17000,8.33881] at 717 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ClCu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ClCu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClCu.dat") ==> Suspected discontinuity encountered at r=1.18999831e+00 (|T^5| = 7.42636469e+00) ==> Suspected discontinuity encountered at r=1.19999831e+00 (|T^5| = 6.33808486e+00) ==> Suspected discontinuity encountered at r=1.20999831e+00 (|T^5| = 5.41625802e+00) ==> Suspected discontinuity encountered at r=1.21999831e+00 (|T^5| = 4.63454126e+00) ==> Suspected discontinuity encountered at r=1.22999831e+00 (|T^5| = 3.97060376e+00) ==> Suspected discontinuity encountered at r=1.23999831e+00 (|T^5| = 3.40608676e+00) ==> Suspected discontinuity encountered at r=1.24999831e+00 (|T^5| = 2.92537288e+00) ==> Suspected discontinuity encountered at r=1.25999831e+00 (|T^5| = 2.51554214e+00) ==> Suspected discontinuity encountered at r=1.26999831e+00 (|T^5| = 2.16570349e+00) ==> Suspected discontinuity encountered at r=1.27999831e+00 (|T^5| = 1.86669998e+00) ==> Suspected discontinuity encountered at r=1.28999831e+00 (|T^5| = 1.61081031e+00) ==> Suspected discontinuity encountered at r=1.29999831e+00 (|T^5| = 1.39159192e+00) ==> Suspected discontinuity encountered at r=1.30999831e+00 (|T^5| = 1.20354449e+00) ==> Suspected discontinuity encountered at r=1.31999831e+00 (|T^5| = 1.04203491e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClCu.dat") ==> Suspected discontinuity encountered at r=1.18999831e+00 (|T^5| = 1.18217186e+02) ==> Suspected discontinuity encountered at r=1.19999831e+00 (|T^5| = 9.99920147e+01) ==> Suspected discontinuity encountered at r=1.20999831e+00 (|T^5| = 8.48056070e+01) ==> Suspected discontinuity encountered at r=1.21999831e+00 (|T^5| = 7.19273853e+01) ==> Suspected discontinuity encountered at r=1.22999831e+00 (|T^5| = 6.11465277e+01) ==> Suspected discontinuity encountered at r=1.23999831e+00 (|T^5| = 5.20337847e+01) ==> Suspected discontinuity encountered at r=1.24999831e+00 (|T^5| = 4.43305716e+01) ==> Suspected discontinuity encountered at r=1.25999831e+00 (|T^5| = 3.78040423e+01) ==> Suspected discontinuity encountered at r=1.26999831e+00 (|T^5| = 3.23191612e+01) ==> Suspected discontinuity encountered at r=1.27999831e+00 (|T^5| = 2.76266325e+01) ==> Suspected discontinuity encountered at r=1.28999831e+00 (|T^5| = 2.36481968e+01) ==> Suspected discontinuity encountered at r=1.29999831e+00 (|T^5| = 2.02864114e+01) ==> Suspected discontinuity encountered at r=1.30999831e+00 (|T^5| = 1.74061691e+01) ==> Suspected discontinuity encountered at r=1.31999831e+00 (|T^5| = 1.49560989e+01) ==> Suspected discontinuity encountered at r=1.32999831e+00 (|T^5| = 1.28722981e+01) ==> Suspected discontinuity encountered at r=1.33999831e+00 (|T^5| = 1.10738247e+01) ==> Suspected discontinuity encountered at r=1.34999831e+00 (|T^5| = 9.56650268e+00) ==> Suspected discontinuity encountered at r=1.35999831e+00 (|T^5| = 8.23507003e+00) ==> Suspected discontinuity encountered at r=1.36999831e+00 (|T^5| = 7.13666163e+00) ==> Suspected discontinuity encountered at r=1.37999831e+00 (|T^5| = 6.15478270e+00) ==> Suspected discontinuity encountered at r=1.38999831e+00 (|T^5| = 5.34577591e+00) ==> Suspected discontinuity encountered at r=1.39999831e+00 (|T^5| = 4.62012835e+00) ==> Suspected discontinuity encountered at r=1.40999831e+00 (|T^5| = 4.01461561e+00) ==> Suspected discontinuity encountered at r=1.41999831e+00 (|T^5| = 3.48854452e+00) ==> Suspected discontinuity encountered at r=1.42999831e+00 (|T^5| = 3.02766145e+00) ==> Suspected discontinuity encountered at r=1.43999831e+00 (|T^5| = 2.63798994e+00) ==> Suspected discontinuity encountered at r=1.44999831e+00 (|T^5| = 2.29957777e+00) ==> Suspected discontinuity encountered at r=1.45999831e+00 (|T^5| = 1.99841937e+00) ==> Suspected discontinuity encountered at r=1.46999831e+00 (|T^5| = 1.75150693e+00) ==> Suspected discontinuity encountered at r=1.47999831e+00 (|T^5| = 1.52437727e+00) ==> Suspected discontinuity encountered at r=1.48999831e+00 (|T^5| = 1.33642461e+00) ==> Suspected discontinuity encountered at r=1.49999831e+00 (|T^5| = 1.16576742e+00) ==> Suspected discontinuity encountered at r=1.50999831e+00 (|T^5| = 1.02389914e+00) ----------------------------------------------------------------------------------------------------- DIMER Cl--Db ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.50999912e+00 -4.01523608e+00 32 64 none Cutoff separation: 8.94461499e+00 -1.63659971e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.63659971e-11 yes 1st-Deriv 2.63156618e-03 ** NO ** 2nd-Deriv -2.05858494e-03 ** NO ** 3rd-Deriv 1.83993038e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.25500,8.94461] at 769 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ClDb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ClDb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClDb.dat") ==> Suspected discontinuity encountered at r=1.27499956e+00 (|T^5| = 6.19430951e+00) ==> Suspected discontinuity encountered at r=1.28499956e+00 (|T^5| = 5.34227547e+00) ==> Suspected discontinuity encountered at r=1.29499956e+00 (|T^5| = 4.61274552e+00) ==> Suspected discontinuity encountered at r=1.30499956e+00 (|T^5| = 3.98728298e+00) ==> Suspected discontinuity encountered at r=1.31499956e+00 (|T^5| = 3.45042584e+00) ==> Suspected discontinuity encountered at r=1.32499956e+00 (|T^5| = 2.98916711e+00) ==> Suspected discontinuity encountered at r=1.33499956e+00 (|T^5| = 2.59232062e+00) ==> Suspected discontinuity encountered at r=1.34499956e+00 (|T^5| = 2.25051463e+00) ==> Suspected discontinuity encountered at r=1.35499956e+00 (|T^5| = 1.95585714e+00) ==> Suspected discontinuity encountered at r=1.36499956e+00 (|T^5| = 1.70151058e+00) ==> Suspected discontinuity encountered at r=1.37499956e+00 (|T^5| = 1.48172785e+00) ==> Suspected discontinuity encountered at r=1.38499956e+00 (|T^5| = 1.29162678e+00) ==> Suspected discontinuity encountered at r=1.39499956e+00 (|T^5| = 1.12703174e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClDb.dat") ==> Suspected discontinuity encountered at r=1.27499956e+00 (|T^5| = 9.20288290e+01) ==> Suspected discontinuity encountered at r=1.28499956e+00 (|T^5| = 7.87899653e+01) ==> Suspected discontinuity encountered at r=1.29499956e+00 (|T^5| = 6.74047207e+01) ==> Suspected discontinuity encountered at r=1.30499956e+00 (|T^5| = 5.79422899e+01) ==> Suspected discontinuity encountered at r=1.31499956e+00 (|T^5| = 4.96688246e+01) ==> Suspected discontinuity encountered at r=1.32499956e+00 (|T^5| = 4.27487629e+01) ==> Suspected discontinuity encountered at r=1.33499956e+00 (|T^5| = 3.67946183e+01) ==> Suspected discontinuity encountered at r=1.34499956e+00 (|T^5| = 3.16830034e+01) ==> Suspected discontinuity encountered at r=1.35499956e+00 (|T^5| = 2.73734091e+01) ==> Suspected discontinuity encountered at r=1.36499956e+00 (|T^5| = 2.36027309e+01) ==> Suspected discontinuity encountered at r=1.37499956e+00 (|T^5| = 2.04146329e+01) ==> Suspected discontinuity encountered at r=1.38499956e+00 (|T^5| = 1.76857695e+01) ==> Suspected discontinuity encountered at r=1.39499956e+00 (|T^5| = 1.53004669e+01) ==> Suspected discontinuity encountered at r=1.40499956e+00 (|T^5| = 1.32702252e+01) ==> Suspected discontinuity encountered at r=1.41499956e+00 (|T^5| = 1.15462593e+01) ==> Suspected discontinuity encountered at r=1.42499956e+00 (|T^5| = 9.99586293e+00) ==> Suspected discontinuity encountered at r=1.43499956e+00 (|T^5| = 8.71669866e+00) ==> Suspected discontinuity encountered at r=1.44499956e+00 (|T^5| = 7.58873520e+00) ==> Suspected discontinuity encountered at r=1.45499956e+00 (|T^5| = 6.60097671e+00) ==> Suspected discontinuity encountered at r=1.46499956e+00 (|T^5| = 5.77961753e+00) ==> Suspected discontinuity encountered at r=1.47499956e+00 (|T^5| = 5.01734418e+00) ==> Suspected discontinuity encountered at r=1.48499956e+00 (|T^5| = 4.41154173e+00) ==> Suspected discontinuity encountered at r=1.49499956e+00 (|T^5| = 3.84083737e+00) ==> Suspected discontinuity encountered at r=1.50499956e+00 (|T^5| = 3.37175311e+00) ==> Suspected discontinuity encountered at r=1.51499956e+00 (|T^5| = 2.95176268e+00) ==> Suspected discontinuity encountered at r=1.52499956e+00 (|T^5| = 2.58655366e+00) ==> Suspected discontinuity encountered at r=1.53499956e+00 (|T^5| = 2.27381655e+00) ==> Suspected discontinuity encountered at r=1.54499956e+00 (|T^5| = 1.99569354e+00) ==> Suspected discontinuity encountered at r=1.55499956e+00 (|T^5| = 1.75339373e+00) ==> Suspected discontinuity encountered at r=1.56499956e+00 (|T^5| = 1.54710157e+00) ==> Suspected discontinuity encountered at r=1.57499956e+00 (|T^5| = 1.35676019e+00) ==> Suspected discontinuity encountered at r=1.58499956e+00 (|T^5| = 1.19861355e+00) ==> Suspected discontinuity encountered at r=1.59499956e+00 (|T^5| = 1.06167563e+00) ----------------------------------------------------------------------------------------------------- DIMER Cl--Ds ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.29999770e+00 -3.55604058e+00 32 64 none Cutoff separation: 8.19626500e+00 -1.05344392e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.05344392e-11 yes 1st-Deriv 2.54338749e-03 ** NO ** 2nd-Deriv -2.17126429e-03 ** NO ** 3rd-Deriv 2.11782930e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.15000,8.19626] at 705 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ClDs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ClDs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClDs.dat") ==> Suspected discontinuity encountered at r=1.16999885e+00 (|T^5| = 9.78502915e+00) ==> Suspected discontinuity encountered at r=1.17999885e+00 (|T^5| = 8.32850007e+00) ==> Suspected discontinuity encountered at r=1.18999885e+00 (|T^5| = 7.09850398e+00) ==> Suspected discontinuity encountered at r=1.19999885e+00 (|T^5| = 6.05814876e+00) ==> Suspected discontinuity encountered at r=1.20999885e+00 (|T^5| = 5.17704545e+00) ==> Suspected discontinuity encountered at r=1.21999885e+00 (|T^5| = 4.42980460e+00) ==> Suspected discontinuity encountered at r=1.22999885e+00 (|T^5| = 3.79522256e+00) ==> Suspected discontinuity encountered at r=1.23999885e+00 (|T^5| = 3.25557448e+00) ==> Suspected discontinuity encountered at r=1.24999885e+00 (|T^5| = 2.79610746e+00) ==> Suspected discontinuity encountered at r=1.25999885e+00 (|T^5| = 2.40437142e+00) ==> Suspected discontinuity encountered at r=1.26999885e+00 (|T^5| = 2.06997993e+00) ==> Suspected discontinuity encountered at r=1.27999885e+00 (|T^5| = 1.78417470e+00) ==> Suspected discontinuity encountered at r=1.28999885e+00 (|T^5| = 1.53958899e+00) ==> Suspected discontinuity encountered at r=1.29999885e+00 (|T^5| = 1.33005612e+00) ==> Suspected discontinuity encountered at r=1.30999885e+00 (|T^5| = 1.15030980e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClDs.dat") ==> Suspected discontinuity encountered at r=1.16999885e+00 (|T^5| = 1.58322873e+02) ==> Suspected discontinuity encountered at r=1.17999885e+00 (|T^5| = 1.33720609e+02) ==> Suspected discontinuity encountered at r=1.18999885e+00 (|T^5| = 1.12935430e+02) ==> Suspected discontinuity encountered at r=1.19999885e+00 (|T^5| = 9.56053708e+01) ==> Suspected discontinuity encountered at r=1.20999885e+00 (|T^5| = 8.10472846e+01) ==> Suspected discontinuity encountered at r=1.21999885e+00 (|T^5| = 6.87750875e+01) ==> Suspected discontinuity encountered at r=1.22999885e+00 (|T^5| = 5.84311164e+01) ==> Suspected discontinuity encountered at r=1.23999885e+00 (|T^5| = 4.97449350e+01) ==> Suspected discontinuity encountered at r=1.24999885e+00 (|T^5| = 4.23557347e+01) ==> Suspected discontinuity encountered at r=1.25999885e+00 (|T^5| = 3.61667178e+01) ==> Suspected discontinuity encountered at r=1.26999885e+00 (|T^5| = 3.08592318e+01) ==> Suspected discontinuity encountered at r=1.27999885e+00 (|T^5| = 2.64325598e+01) ==> Suspected discontinuity encountered at r=1.28999885e+00 (|T^5| = 2.25826557e+01) ==> Suspected discontinuity encountered at r=1.29999885e+00 (|T^5| = 1.94020448e+01) ==> Suspected discontinuity encountered at r=1.30999885e+00 (|T^5| = 1.66374090e+01) ==> Suspected discontinuity encountered at r=1.31999885e+00 (|T^5| = 1.42923011e+01) ==> Suspected discontinuity encountered at r=1.32999885e+00 (|T^5| = 1.23023675e+01) ==> Suspected discontinuity encountered at r=1.33999885e+00 (|T^5| = 1.05898508e+01) ==> Suspected discontinuity encountered at r=1.34999885e+00 (|T^5| = 9.13276283e+00) ==> Suspected discontinuity encountered at r=1.35999885e+00 (|T^5| = 7.88688675e+00) ==> Suspected discontinuity encountered at r=1.36999885e+00 (|T^5| = 6.80483679e+00) ==> Suspected discontinuity encountered at r=1.37999885e+00 (|T^5| = 5.89644537e+00) ==> Suspected discontinuity encountered at r=1.38999885e+00 (|T^5| = 5.10081213e+00) ==> Suspected discontinuity encountered at r=1.39999885e+00 (|T^5| = 4.41580800e+00) ==> Suspected discontinuity encountered at r=1.40999885e+00 (|T^5| = 3.84286700e+00) ==> Suspected discontinuity encountered at r=1.41999885e+00 (|T^5| = 3.32837346e+00) ==> Suspected discontinuity encountered at r=1.42999885e+00 (|T^5| = 2.89725188e+00) ==> Suspected discontinuity encountered at r=1.43999885e+00 (|T^5| = 2.52045028e+00) ==> Suspected discontinuity encountered at r=1.44999885e+00 (|T^5| = 2.19523994e+00) ==> Suspected discontinuity encountered at r=1.45999885e+00 (|T^5| = 1.91382905e+00) ==> Suspected discontinuity encountered at r=1.46999885e+00 (|T^5| = 1.67136964e+00) ==> Suspected discontinuity encountered at r=1.47999885e+00 (|T^5| = 1.45796627e+00) ==> Suspected discontinuity encountered at r=1.48999885e+00 (|T^5| = 1.27596544e+00) ==> Suspected discontinuity encountered at r=1.49999885e+00 (|T^5| = 1.11594414e+00) ----------------------------------------------------------------------------------------------------- DIMER Cl--Dy ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.93999749e+00 -1.75717723e+00 34 68 none Cutoff separation: 1.04769650e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 9.83200364e-04 ** NO ** 2nd-Deriv -6.56670684e-04 ** NO ** 3rd-Deriv 5.00852839e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.47000,10.47697] at 901 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ClDy.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ClDy.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClDy.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClDy.dat") ==> Suspected discontinuity encountered at r=1.48999875e+00 (|T^5| = 1.20041199e+01) ==> Suspected discontinuity encountered at r=1.49999875e+00 (|T^5| = 1.05229020e+01) ==> Suspected discontinuity encountered at r=1.50999875e+00 (|T^5| = 9.22137598e+00) ==> Suspected discontinuity encountered at r=1.51999875e+00 (|T^5| = 8.06483815e+00) ==> Suspected discontinuity encountered at r=1.52999875e+00 (|T^5| = 7.08120830e+00) ==> Suspected discontinuity encountered at r=1.53999875e+00 (|T^5| = 6.23800317e+00) ==> Suspected discontinuity encountered at r=1.54999875e+00 (|T^5| = 5.45156050e+00) ==> Suspected discontinuity encountered at r=1.55999875e+00 (|T^5| = 4.82089137e+00) ==> Suspected discontinuity encountered at r=1.56999875e+00 (|T^5| = 4.22997517e+00) ==> Suspected discontinuity encountered at r=1.57999875e+00 (|T^5| = 3.72658154e+00) ==> Suspected discontinuity encountered at r=1.58999875e+00 (|T^5| = 3.30275969e+00) ==> Suspected discontinuity encountered at r=1.59999875e+00 (|T^5| = 2.88650238e+00) ==> Suspected discontinuity encountered at r=1.60999875e+00 (|T^5| = 2.57617076e+00) ==> Suspected discontinuity encountered at r=1.61999875e+00 (|T^5| = 2.25364634e+00) ==> Suspected discontinuity encountered at r=1.62999875e+00 (|T^5| = 2.01488941e+00) ==> Suspected discontinuity encountered at r=1.63999875e+00 (|T^5| = 1.76732818e+00) ==> Suspected discontinuity encountered at r=1.64999875e+00 (|T^5| = 1.57388570e+00) ==> Suspected discontinuity encountered at r=1.65999875e+00 (|T^5| = 1.38812573e+00) ==> Suspected discontinuity encountered at r=1.66999875e+00 (|T^5| = 1.24108478e+00) ==> Suspected discontinuity encountered at r=1.67999875e+00 (|T^5| = 1.09054259e+00) ----------------------------------------------------------------------------------------------------- DIMER Cl--Er ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.90999970e+00 -1.81813934e+00 34 68 none Cutoff separation: 1.03700650e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.02779744e-03 ** NO ** 2nd-Deriv -6.93486425e-04 ** NO ** 3rd-Deriv 5.34312429e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.45500,10.37007] at 892 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ClEr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ClEr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClEr.dat") ==> Suspected discontinuity encountered at r=1.47499985e+00 (|T^5| = 1.04716461e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClEr.dat") ==> Suspected discontinuity encountered at r=1.47499985e+00 (|T^5| = 1.34561852e+01) ==> Suspected discontinuity encountered at r=1.48499985e+00 (|T^5| = 1.17404928e+01) ==> Suspected discontinuity encountered at r=1.49499985e+00 (|T^5| = 1.03139719e+01) ==> Suspected discontinuity encountered at r=1.50499985e+00 (|T^5| = 8.97216098e+00) ==> Suspected discontinuity encountered at r=1.51499985e+00 (|T^5| = 7.90981401e+00) ==> Suspected discontinuity encountered at r=1.52499985e+00 (|T^5| = 6.91074975e+00) ==> Suspected discontinuity encountered at r=1.53499985e+00 (|T^5| = 6.07432854e+00) ==> Suspected discontinuity encountered at r=1.54499985e+00 (|T^5| = 5.34031847e+00) ==> Suspected discontinuity encountered at r=1.55499985e+00 (|T^5| = 4.68298548e+00) ==> Suspected discontinuity encountered at r=1.56499985e+00 (|T^5| = 4.13002040e+00) ==> Suspected discontinuity encountered at r=1.57499985e+00 (|T^5| = 3.64522301e+00) ==> Suspected discontinuity encountered at r=1.58499985e+00 (|T^5| = 3.19096948e+00) ==> Suspected discontinuity encountered at r=1.59499985e+00 (|T^5| = 2.83674126e+00) ==> Suspected discontinuity encountered at r=1.60499985e+00 (|T^5| = 2.48807919e+00) ==> Suspected discontinuity encountered at r=1.61499985e+00 (|T^5| = 2.20818734e+00) ==> Suspected discontinuity encountered at r=1.62499985e+00 (|T^5| = 1.94802392e+00) ==> Suspected discontinuity encountered at r=1.63499985e+00 (|T^5| = 1.72405030e+00) ==> Suspected discontinuity encountered at r=1.64499985e+00 (|T^5| = 1.52610910e+00) ==> Suspected discontinuity encountered at r=1.65499985e+00 (|T^5| = 1.35561701e+00) ==> Suspected discontinuity encountered at r=1.66499985e+00 (|T^5| = 1.19621095e+00) ==> Suspected discontinuity encountered at r=1.67499985e+00 (|T^5| = 1.06724930e+00) ----------------------------------------------------------------------------------------------------- DIMER Cl--Es ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.67000047e+00 -1.66700470e+00 32 64 none Cutoff separation: 9.51481501e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.02705907e-03 ** NO ** 2nd-Deriv -7.55307670e-04 ** NO ** 3rd-Deriv 6.34143526e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.33500,9.51482] at 818 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ClEs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ClEs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClEs.dat") ==> Suspected discontinuity encountered at r=1.35500023e+00 (|T^5| = 1.70521344e+00) ==> Suspected discontinuity encountered at r=1.36500023e+00 (|T^5| = 1.48349682e+00) ==> Suspected discontinuity encountered at r=1.37500023e+00 (|T^5| = 1.29189902e+00) ==> Suspected discontinuity encountered at r=1.38500023e+00 (|T^5| = 1.12616817e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClEs.dat") ==> Suspected discontinuity encountered at r=1.35500023e+00 (|T^5| = 2.38455228e+01) ==> Suspected discontinuity encountered at r=1.36500023e+00 (|T^5| = 2.05703787e+01) ==> Suspected discontinuity encountered at r=1.37500023e+00 (|T^5| = 1.78199978e+01) ==> Suspected discontinuity encountered at r=1.38500023e+00 (|T^5| = 1.53937627e+01) ==> Suspected discontinuity encountered at r=1.39500023e+00 (|T^5| = 1.33500225e+01) ==> Suspected discontinuity encountered at r=1.40500023e+00 (|T^5| = 1.15752130e+01) ==> Suspected discontinuity encountered at r=1.41500023e+00 (|T^5| = 1.00510757e+01) ==> Suspected discontinuity encountered at r=1.42500023e+00 (|T^5| = 8.72108173e+00) ==> Suspected discontinuity encountered at r=1.43500023e+00 (|T^5| = 7.61051638e+00) ==> Suspected discontinuity encountered at r=1.44500023e+00 (|T^5| = 6.59733379e+00) ==> Suspected discontinuity encountered at r=1.45500023e+00 (|T^5| = 5.77216515e+00) ==> Suspected discontinuity encountered at r=1.46500023e+00 (|T^5| = 5.02280046e+00) ==> Suspected discontinuity encountered at r=1.47500023e+00 (|T^5| = 4.39201916e+00) ==> Suspected discontinuity encountered at r=1.48500023e+00 (|T^5| = 3.83316758e+00) ==> Suspected discontinuity encountered at r=1.49500023e+00 (|T^5| = 3.35654305e+00) ==> Suspected discontinuity encountered at r=1.50500023e+00 (|T^5| = 2.93459238e+00) ==> Suspected discontinuity encountered at r=1.51500023e+00 (|T^5| = 2.57874278e+00) ==> Suspected discontinuity encountered at r=1.52500023e+00 (|T^5| = 2.25108474e+00) ==> Suspected discontinuity encountered at r=1.53500023e+00 (|T^5| = 1.98633297e+00) ==> Suspected discontinuity encountered at r=1.54500023e+00 (|T^5| = 1.73791652e+00) ==> Suspected discontinuity encountered at r=1.55500023e+00 (|T^5| = 1.53145725e+00) ==> Suspected discontinuity encountered at r=1.56500023e+00 (|T^5| = 1.34474203e+00) ==> Suspected discontinuity encountered at r=1.57500023e+00 (|T^5| = 1.18954962e+00) ==> Suspected discontinuity encountered at r=1.58500023e+00 (|T^5| = 1.04061493e+00) ----------------------------------------------------------------------------------------------------- DIMER Cl--Eu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.99999870e+00 -1.38696826e+00 34 68 none Cutoff separation: 1.06907650e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 7.60544576e-04 ** NO ** 2nd-Deriv -4.97786116e-04 ** NO ** 3rd-Deriv 3.72133891e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.50000,10.69077] at 920 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ClEu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ClEu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClEu.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClEu.dat") ==> Suspected discontinuity encountered at r=1.51999935e+00 (|T^5| = 8.13728945e+00) ==> Suspected discontinuity encountered at r=1.52999935e+00 (|T^5| = 7.11466071e+00) ==> Suspected discontinuity encountered at r=1.53999935e+00 (|T^5| = 6.27334990e+00) ==> Suspected discontinuity encountered at r=1.54999935e+00 (|T^5| = 5.49758156e+00) ==> Suspected discontinuity encountered at r=1.55999935e+00 (|T^5| = 4.82130539e+00) ==> Suspected discontinuity encountered at r=1.56999935e+00 (|T^5| = 4.28542849e+00) ==> Suspected discontinuity encountered at r=1.57999935e+00 (|T^5| = 3.73455202e+00) ==> Suspected discontinuity encountered at r=1.58999935e+00 (|T^5| = 3.31566487e+00) ==> Suspected discontinuity encountered at r=1.59999935e+00 (|T^5| = 2.91789162e+00) ==> Suspected discontinuity encountered at r=1.60999935e+00 (|T^5| = 2.58491145e+00) ==> Suspected discontinuity encountered at r=1.61999935e+00 (|T^5| = 2.26781903e+00) ==> Suspected discontinuity encountered at r=1.62999935e+00 (|T^5| = 2.02540184e+00) ==> Suspected discontinuity encountered at r=1.63999935e+00 (|T^5| = 1.77889069e+00) ==> Suspected discontinuity encountered at r=1.64999935e+00 (|T^5| = 1.58403846e+00) ==> Suspected discontinuity encountered at r=1.65999935e+00 (|T^5| = 1.39524503e+00) ==> Suspected discontinuity encountered at r=1.66999935e+00 (|T^5| = 1.25018630e+00) ==> Suspected discontinuity encountered at r=1.67999935e+00 (|T^5| = 1.09805452e+00) ==> Suspected discontinuity encountered at r=1.06599994e+01 (|T^5| = 4.69039082e+00) ----------------------------------------------------------------------------------------------------- DIMER Cl--F ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.58999555e+00 -2.68062259e+00 29 58 none Cutoff separation: 5.66611500e+00 -1.21234333e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.21234333e-11 yes 1st-Deriv 2.77336348e-03 ** NO ** 2nd-Deriv -3.42481849e-03 ** NO ** 3rd-Deriv 4.83221693e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [0.79500,5.66611] at 488 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ClF.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ClF.dat") ==> Suspected discontinuity encountered at r=8.14997776e-01 (|T^5| = 3.73748364e+00) ==> Suspected discontinuity encountered at r=8.24997776e-01 (|T^5| = 3.00376224e+00) ==> Suspected discontinuity encountered at r=8.34997776e-01 (|T^5| = 2.42040330e+00) ==> Suspected discontinuity encountered at r=8.44997776e-01 (|T^5| = 1.95532372e+00) ==> Suspected discontinuity encountered at r=8.54997776e-01 (|T^5| = 1.58355118e+00) ==> Suspected discontinuity encountered at r=8.64997776e-01 (|T^5| = 1.28559066e+00) ==> Suspected discontinuity encountered at r=8.74997776e-01 (|T^5| = 1.04617902e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClF.dat") ==> Suspected discontinuity encountered at r=8.14997776e-01 (|T^5| = 8.21744885e+01) ==> Suspected discontinuity encountered at r=8.24997776e-01 (|T^5| = 6.52473027e+01) ==> Suspected discontinuity encountered at r=8.34997776e-01 (|T^5| = 5.19503266e+01) ==> Suspected discontinuity encountered at r=8.44997776e-01 (|T^5| = 4.14749232e+01) ==> Suspected discontinuity encountered at r=8.54997776e-01 (|T^5| = 3.31991988e+01) ==> Suspected discontinuity encountered at r=8.64997776e-01 (|T^5| = 2.66431898e+01) ==> Suspected discontinuity encountered at r=8.74997776e-01 (|T^5| = 2.14356558e+01) ==> Suspected discontinuity encountered at r=8.84997776e-01 (|T^5| = 1.72883693e+01) ==> Suspected discontinuity encountered at r=8.94997776e-01 (|T^5| = 1.39769920e+01) ==> Suspected discontinuity encountered at r=9.04997776e-01 (|T^5| = 1.13264279e+01) ==> Suspected discontinuity encountered at r=9.14997776e-01 (|T^5| = 9.19959499e+00) ==> Suspected discontinuity encountered at r=9.24997776e-01 (|T^5| = 7.48892823e+00) ==> Suspected discontinuity encountered at r=9.34997776e-01 (|T^5| = 6.10976099e+00) ==> Suspected discontinuity encountered at r=9.44997776e-01 (|T^5| = 4.99531037e+00) ==> Suspected discontinuity encountered at r=9.54997776e-01 (|T^5| = 4.09274382e+00) ==> Suspected discontinuity encountered at r=9.64997776e-01 (|T^5| = 3.36016293e+00) ==> Suspected discontinuity encountered at r=9.74997776e-01 (|T^5| = 2.76428276e+00) ==> Suspected discontinuity encountered at r=9.84997776e-01 (|T^5| = 2.27857165e+00) ==> Suspected discontinuity encountered at r=9.94997776e-01 (|T^5| = 1.88183727e+00) ==> Suspected discontinuity encountered at r=1.00499778e+00 (|T^5| = 1.55713385e+00) ==> Suspected discontinuity encountered at r=1.01499778e+00 (|T^5| = 1.29085013e+00) ==> Suspected discontinuity encountered at r=1.02499778e+00 (|T^5| = 1.07205284e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClF.dat") ==> Suspected discontinuity encountered at r=8.14997776e-01 (|T^5| = 1.90709086e+03) ==> Suspected discontinuity encountered at r=8.24997776e-01 (|T^5| = 1.49597782e+03) ==> Suspected discontinuity encountered at r=8.34997776e-01 (|T^5| = 1.17695529e+03) ==> Suspected discontinuity encountered at r=8.44997776e-01 (|T^5| = 9.28538362e+02) ==> Suspected discontinuity encountered at r=8.54997776e-01 (|T^5| = 7.34637110e+02) ==> Suspected discontinuity encountered at r=8.64997776e-01 (|T^5| = 5.82777174e+02) ==> Suspected discontinuity encountered at r=8.74997776e-01 (|T^5| = 4.63566588e+02) ==> Suspected discontinuity encountered at r=8.84997776e-01 (|T^5| = 3.69642048e+02) ==> Suspected discontinuity encountered at r=8.94997776e-01 (|T^5| = 2.95560870e+02) ==> Suspected discontinuity encountered at r=9.04997776e-01 (|T^5| = 2.36860614e+02) ==> Suspected discontinuity encountered at r=9.14997776e-01 (|T^5| = 1.90299330e+02) ==> Suspected discontinuity encountered at r=9.24997776e-01 (|T^5| = 1.53252841e+02) ==> Suspected discontinuity encountered at r=9.34997776e-01 (|T^5| = 1.23705311e+02) ==> Suspected discontinuity encountered at r=9.44997776e-01 (|T^5| = 1.00066172e+02) ==> Suspected discontinuity encountered at r=9.54997776e-01 (|T^5| = 8.11514721e+01) ==> Suspected discontinuity encountered at r=9.64997776e-01 (|T^5| = 6.59213147e+01) ==> Suspected discontinuity encountered at r=9.74997776e-01 (|T^5| = 5.36993054e+01) ==> Suspected discontinuity encountered at r=9.84997776e-01 (|T^5| = 4.38019401e+01) ==> Suspected discontinuity encountered at r=9.94997776e-01 (|T^5| = 3.58237155e+01) ==> Suspected discontinuity encountered at r=1.00499778e+00 (|T^5| = 2.93484727e+01) ==> Suspected discontinuity encountered at r=1.01499778e+00 (|T^5| = 2.40919790e+01) ==> Suspected discontinuity encountered at r=1.02499778e+00 (|T^5| = 1.98138389e+01) ==> Suspected discontinuity encountered at r=1.03499778e+00 (|T^5| = 1.63300351e+01) ==> Suspected discontinuity encountered at r=1.04499778e+00 (|T^5| = 1.34783336e+01) ==> Suspected discontinuity encountered at r=1.05499778e+00 (|T^5| = 1.11493326e+01) ==> Suspected discontinuity encountered at r=1.06499778e+00 (|T^5| = 9.23648224e+00) ==> Suspected discontinuity encountered at r=1.07499778e+00 (|T^5| = 7.66638113e+00) ==> Suspected discontinuity encountered at r=1.08499778e+00 (|T^5| = 6.37337868e+00) ==> Suspected discontinuity encountered at r=1.09499778e+00 (|T^5| = 5.30768268e+00) ==> Suspected discontinuity encountered at r=1.10499778e+00 (|T^5| = 4.42768767e+00) ==> Suspected discontinuity encountered at r=1.11499778e+00 (|T^5| = 3.69921975e+00) ==> Suspected discontinuity encountered at r=1.12499778e+00 (|T^5| = 3.09556084e+00) ==> Suspected discontinuity encountered at r=1.13499778e+00 (|T^5| = 2.59417986e+00) ==> Suspected discontinuity encountered at r=1.14499778e+00 (|T^5| = 2.17861124e+00) ==> Suspected discontinuity encountered at r=1.15499778e+00 (|T^5| = 1.83040172e+00) ==> Suspected discontinuity encountered at r=1.16499778e+00 (|T^5| = 1.54179599e+00) ==> Suspected discontinuity encountered at r=1.17499778e+00 (|T^5| = 1.29959028e+00) ==> Suspected discontinuity encountered at r=1.18499778e+00 (|T^5| = 1.09756706e+00) ==> Suspected discontinuity encountered at r=5.63499778e+00 (|T^5| = 5.44288417e+01) ----------------------------------------------------------------------------------------------------- DIMER Cl--Fe ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.33999664e+00 -2.30211270e+00 32 64 none Cutoff separation: 8.33881000e+00 -1.61185952e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.61185952e-12 yes 1st-Deriv 1.61838849e-03 ** NO ** 2nd-Deriv -1.35798462e-03 ** NO ** 3rd-Deriv 1.30192216e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.17000,8.33881] at 717 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ClFe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ClFe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClFe.dat") ==> Suspected discontinuity encountered at r=1.18999832e+00 (|T^5| = 5.65229978e+00) ==> Suspected discontinuity encountered at r=1.19999832e+00 (|T^5| = 4.82391655e+00) ==> Suspected discontinuity encountered at r=1.20999832e+00 (|T^5| = 4.12237599e+00) ==> Suspected discontinuity encountered at r=1.21999832e+00 (|T^5| = 3.52735348e+00) ==> Suspected discontinuity encountered at r=1.22999832e+00 (|T^5| = 3.02208764e+00) ==> Suspected discontinuity encountered at r=1.23999832e+00 (|T^5| = 2.59236307e+00) ==> Suspected discontinuity encountered at r=1.24999832e+00 (|T^5| = 2.22653822e+00) ==> Suspected discontinuity encountered at r=1.25999832e+00 (|T^5| = 1.91458973e+00) ==> Suspected discontinuity encountered at r=1.26999832e+00 (|T^5| = 1.64833621e+00) ==> Suspected discontinuity encountered at r=1.27999832e+00 (|T^5| = 1.42075138e+00) ==> Suspected discontinuity encountered at r=1.28999832e+00 (|T^5| = 1.22599886e+00) ==> Suspected discontinuity encountered at r=1.29999832e+00 (|T^5| = 1.05915819e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClFe.dat") ==> Suspected discontinuity encountered at r=1.18999832e+00 (|T^5| = 8.99118696e+01) ==> Suspected discontinuity encountered at r=1.19999832e+00 (|T^5| = 7.61483561e+01) ==> Suspected discontinuity encountered at r=1.20999832e+00 (|T^5| = 6.45291829e+01) ==> Suspected discontinuity encountered at r=1.21999832e+00 (|T^5| = 5.47400134e+01) ==> Suspected discontinuity encountered at r=1.22999832e+00 (|T^5| = 4.65610282e+01) ==> Suspected discontinuity encountered at r=1.23999832e+00 (|T^5| = 3.95699584e+01) ==> Suspected discontinuity encountered at r=1.24999832e+00 (|T^5| = 3.37675166e+01) ==> Suspected discontinuity encountered at r=1.25999832e+00 (|T^5| = 2.87672432e+01) ==> Suspected discontinuity encountered at r=1.26999832e+00 (|T^5| = 2.45899111e+01) ==> Suspected discontinuity encountered at r=1.27999832e+00 (|T^5| = 2.10305777e+01) ==> Suspected discontinuity encountered at r=1.28999832e+00 (|T^5| = 1.80026734e+01) ==> Suspected discontinuity encountered at r=1.29999832e+00 (|T^5| = 1.54371955e+01) ==> Suspected discontinuity encountered at r=1.30999832e+00 (|T^5| = 1.32462201e+01) ==> Suspected discontinuity encountered at r=1.31999832e+00 (|T^5| = 1.13888066e+01) ==> Suspected discontinuity encountered at r=1.32999832e+00 (|T^5| = 9.78807660e+00) ==> Suspected discontinuity encountered at r=1.33999832e+00 (|T^5| = 8.43989809e+00) ==> Suspected discontinuity encountered at r=1.34999832e+00 (|T^5| = 7.27072569e+00) ==> Suspected discontinuity encountered at r=1.35999832e+00 (|T^5| = 6.27394780e+00) ==> Suspected discontinuity encountered at r=1.36999832e+00 (|T^5| = 5.42843317e+00) ==> Suspected discontinuity encountered at r=1.37999832e+00 (|T^5| = 4.68806591e+00) ==> Suspected discontinuity encountered at r=1.38999832e+00 (|T^5| = 4.06498041e+00) ==> Suspected discontinuity encountered at r=1.39999832e+00 (|T^5| = 3.51838928e+00) ==> Suspected discontinuity encountered at r=1.40999832e+00 (|T^5| = 3.05497236e+00) ==> Suspected discontinuity encountered at r=1.41999832e+00 (|T^5| = 2.65419920e+00) ==> Suspected discontinuity encountered at r=1.42999832e+00 (|T^5| = 2.30878164e+00) ==> Suspected discontinuity encountered at r=1.43999832e+00 (|T^5| = 2.00183273e+00) ==> Suspected discontinuity encountered at r=1.44999832e+00 (|T^5| = 1.75188856e+00) ==> Suspected discontinuity encountered at r=1.45999832e+00 (|T^5| = 1.52535999e+00) ==> Suspected discontinuity encountered at r=1.46999832e+00 (|T^5| = 1.32756046e+00) ==> Suspected discontinuity encountered at r=1.47999832e+00 (|T^5| = 1.16220459e+00) ==> Suspected discontinuity encountered at r=1.48999832e+00 (|T^5| = 1.01802594e+00) ----------------------------------------------------------------------------------------------------- DIMER Cl--Fl ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.44999791e+00 -1.85989540e+00 32 64 none Cutoff separation: 8.73081499e+00 -9.84685922e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -9.84685922e-12 yes 1st-Deriv 1.24879934e-03 ** NO ** 2nd-Deriv -1.00081551e-03 ** NO ** 3rd-Deriv 9.16417731e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.22500,8.73081] at 751 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ClFl.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ClFl.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClFl.dat") ==> Suspected discontinuity encountered at r=1.24499896e+00 (|T^5| = 3.36885902e+00) ==> Suspected discontinuity encountered at r=1.25499896e+00 (|T^5| = 2.89518327e+00) ==> Suspected discontinuity encountered at r=1.26499896e+00 (|T^5| = 2.49111554e+00) ==> Suspected discontinuity encountered at r=1.27499896e+00 (|T^5| = 2.14596336e+00) ==> Suspected discontinuity encountered at r=1.28499896e+00 (|T^5| = 1.85076942e+00) ==> Suspected discontinuity encountered at r=1.29499896e+00 (|T^5| = 1.59801311e+00) ==> Suspected discontinuity encountered at r=1.30499896e+00 (|T^5| = 1.38131569e+00) ==> Suspected discontinuity encountered at r=1.31499896e+00 (|T^5| = 1.19534722e+00) ==> Suspected discontinuity encountered at r=1.32499896e+00 (|T^5| = 1.03552369e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClFl.dat") ==> Suspected discontinuity encountered at r=1.24499896e+00 (|T^5| = 5.12119005e+01) ==> Suspected discontinuity encountered at r=1.25499896e+00 (|T^5| = 4.37269064e+01) ==> Suspected discontinuity encountered at r=1.26499896e+00 (|T^5| = 3.72825752e+01) ==> Suspected discontinuity encountered at r=1.27499896e+00 (|T^5| = 3.18778476e+01) ==> Suspected discontinuity encountered at r=1.28499896e+00 (|T^5| = 2.73046539e+01) ==> Suspected discontinuity encountered at r=1.29499896e+00 (|T^5| = 2.33545683e+01) ==> Suspected discontinuity encountered at r=1.30499896e+00 (|T^5| = 2.00562784e+01) ==> Suspected discontinuity encountered at r=1.31499896e+00 (|T^5| = 1.72303514e+01) ==> Suspected discontinuity encountered at r=1.32499896e+00 (|T^5| = 1.47946516e+01) ==> Suspected discontinuity encountered at r=1.33499896e+00 (|T^5| = 1.27533817e+01) ==> Suspected discontinuity encountered at r=1.34499896e+00 (|T^5| = 1.09812830e+01) ==> Suspected discontinuity encountered at r=1.35499896e+00 (|T^5| = 9.46932232e+00) ==> Suspected discontinuity encountered at r=1.36499896e+00 (|T^5| = 8.19051424e+00) ==> Suspected discontinuity encountered at r=1.37499896e+00 (|T^5| = 7.06411781e+00) ==> Suspected discontinuity encountered at r=1.38499896e+00 (|T^5| = 6.13258518e+00) ==> Suspected discontinuity encountered at r=1.39499896e+00 (|T^5| = 5.29546199e+00) ==> Suspected discontinuity encountered at r=1.40499896e+00 (|T^5| = 4.60097354e+00) ==> Suspected discontinuity encountered at r=1.41499896e+00 (|T^5| = 3.99782753e+00) ==> Suspected discontinuity encountered at r=1.42499896e+00 (|T^5| = 3.46261388e+00) ==> Suspected discontinuity encountered at r=1.43499896e+00 (|T^5| = 3.02288923e+00) ==> Suspected discontinuity encountered at r=1.44499896e+00 (|T^5| = 2.62425729e+00) ==> Suspected discontinuity encountered at r=1.45499896e+00 (|T^5| = 2.29048956e+00) ==> Suspected discontinuity encountered at r=1.46499896e+00 (|T^5| = 1.99908608e+00) ==> Suspected discontinuity encountered at r=1.47499896e+00 (|T^5| = 1.74054868e+00) ==> Suspected discontinuity encountered at r=1.48499896e+00 (|T^5| = 1.52745235e+00) ==> Suspected discontinuity encountered at r=1.49499896e+00 (|T^5| = 1.32915611e+00) ==> Suspected discontinuity encountered at r=1.50499896e+00 (|T^5| = 1.17006376e+00) ==> Suspected discontinuity encountered at r=1.51499896e+00 (|T^5| = 1.02053927e+00) ----------------------------------------------------------------------------------------------------- DIMER Cl--Fm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.68999714e+00 -1.72483842e+00 32 64 none Cutoff separation: 9.58606500e+00 -1.41707327e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.41707327e-12 yes 1st-Deriv 1.05479993e-03 ** NO ** 2nd-Deriv -7.69920481e-04 ** NO ** 3rd-Deriv 6.42095677e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.34500,9.58606] at 825 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ClFm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ClFm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClFm.dat") ==> Suspected discontinuity encountered at r=1.36499857e+00 (|T^5| = 1.67881414e+00) ==> Suspected discontinuity encountered at r=1.37499857e+00 (|T^5| = 1.46204184e+00) ==> Suspected discontinuity encountered at r=1.38499857e+00 (|T^5| = 1.27445598e+00) ==> Suspected discontinuity encountered at r=1.39499857e+00 (|T^5| = 1.11209905e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClFm.dat") ==> Suspected discontinuity encountered at r=1.36499857e+00 (|T^5| = 2.33059590e+01) ==> Suspected discontinuity encountered at r=1.37499857e+00 (|T^5| = 2.01365868e+01) ==> Suspected discontinuity encountered at r=1.38499857e+00 (|T^5| = 1.74400818e+01) ==> Suspected discontinuity encountered at r=1.39499857e+00 (|T^5| = 1.51000000e+01) ==> Suspected discontinuity encountered at r=1.40499857e+00 (|T^5| = 1.31001529e+01) ==> Suspected discontinuity encountered at r=1.41499857e+00 (|T^5| = 1.13766149e+01) ==> Suspected discontinuity encountered at r=1.42499857e+00 (|T^5| = 9.86591133e+00) ==> Suspected discontinuity encountered at r=1.43499857e+00 (|T^5| = 8.61618184e+00) ==> Suspected discontinuity encountered at r=1.44499857e+00 (|T^5| = 7.46296543e+00) ==> Suspected discontinuity encountered at r=1.45499857e+00 (|T^5| = 6.53691453e+00) ==> Suspected discontinuity encountered at r=1.46499857e+00 (|T^5| = 5.67812232e+00) ==> Suspected discontinuity encountered at r=1.47499857e+00 (|T^5| = 4.97530026e+00) ==> Suspected discontinuity encountered at r=1.48499857e+00 (|T^5| = 4.33629984e+00) ==> Suspected discontinuity encountered at r=1.49499857e+00 (|T^5| = 3.79551483e+00) ==> Suspected discontinuity encountered at r=1.50499857e+00 (|T^5| = 3.32702847e+00) ==> Suspected discontinuity encountered at r=1.51499857e+00 (|T^5| = 2.91505477e+00) ==> Suspected discontinuity encountered at r=1.52499857e+00 (|T^5| = 2.54618433e+00) ==> Suspected discontinuity encountered at r=1.53499857e+00 (|T^5| = 2.25012832e+00) ==> Suspected discontinuity encountered at r=1.54499857e+00 (|T^5| = 1.96766619e+00) ==> Suspected discontinuity encountered at r=1.55499857e+00 (|T^5| = 1.72905209e+00) ==> Suspected discontinuity encountered at r=1.56499857e+00 (|T^5| = 1.52640053e+00) ==> Suspected discontinuity encountered at r=1.57499857e+00 (|T^5| = 1.34235158e+00) ==> Suspected discontinuity encountered at r=1.58499857e+00 (|T^5| = 1.18276106e+00) ==> Suspected discontinuity encountered at r=1.59499857e+00 (|T^5| = 1.04047095e+00) ==> Suspected discontinuity encountered at r=9.55499857e+00 (|T^5| = 1.02659471e+01) ----------------------------------------------------------------------------------------------------- DIMER Cl--Fr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.61999623e+00 -1.29531828e+00 35 70 none Cutoff separation: 1.29002150e+01 -3.18619913e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -3.18619913e-12 yes 1st-Deriv 5.88626647e-04 ** NO ** 2nd-Deriv -3.19270740e-04 ** NO ** 3rd-Deriv 1.97859274e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.81000,12.90021] at 1110 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ClFr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ClFr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClFr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClFr.dat") ==> Suspected discontinuity encountered at r=1.82999811e+00 (|T^5| = 1.76089634e+00) ==> Suspected discontinuity encountered at r=1.83999811e+00 (|T^5| = 1.60844526e+00) ==> Suspected discontinuity encountered at r=1.84999811e+00 (|T^5| = 1.43236557e+00) ==> Suspected discontinuity encountered at r=1.85999811e+00 (|T^5| = 1.29235795e+00) ==> Suspected discontinuity encountered at r=1.86999811e+00 (|T^5| = 1.15920870e+00) ==> Suspected discontinuity encountered at r=1.87999811e+00 (|T^5| = 1.03854158e+00) ----------------------------------------------------------------------------------------------------- DIMER Cl--Ga ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.23999649e+00 -2.18215373e+00 31 62 none Cutoff separation: 7.98245000e+00 -7.32625592e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -7.32625592e-12 yes 1st-Deriv 1.60254146e-03 ** NO ** 2nd-Deriv -1.40471823e-03 ** NO ** 3rd-Deriv 1.40684828e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.12000,7.98245] at 687 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ClGa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ClGa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClGa.dat") ==> Suspected discontinuity encountered at r=1.13999825e+00 (|T^5| = 7.14938202e+00) ==> Suspected discontinuity encountered at r=1.14999825e+00 (|T^5| = 6.05968216e+00) ==> Suspected discontinuity encountered at r=1.15999825e+00 (|T^5| = 5.14339293e+00) ==> Suspected discontinuity encountered at r=1.16999825e+00 (|T^5| = 4.37175186e+00) ==> Suspected discontinuity encountered at r=1.17999825e+00 (|T^5| = 3.72102295e+00) ==> Suspected discontinuity encountered at r=1.18999825e+00 (|T^5| = 3.17142576e+00) ==> Suspected discontinuity encountered at r=1.19999825e+00 (|T^5| = 2.70660045e+00) ==> Suspected discontinuity encountered at r=1.20999825e+00 (|T^5| = 2.31294750e+00) ==> Suspected discontinuity encountered at r=1.21999825e+00 (|T^5| = 1.97906305e+00) ==> Suspected discontinuity encountered at r=1.22999825e+00 (|T^5| = 1.69555346e+00) ==> Suspected discontinuity encountered at r=1.23999825e+00 (|T^5| = 1.45444005e+00) ==> Suspected discontinuity encountered at r=1.24999825e+00 (|T^5| = 1.24915656e+00) ==> Suspected discontinuity encountered at r=1.25999825e+00 (|T^5| = 1.07414720e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClGa.dat") ==> Suspected discontinuity encountered at r=1.13999825e+00 (|T^5| = 1.18756551e+02) ==> Suspected discontinuity encountered at r=1.14999825e+00 (|T^5| = 9.97648538e+01) ==> Suspected discontinuity encountered at r=1.15999825e+00 (|T^5| = 8.39857952e+01) ==> Suspected discontinuity encountered at r=1.16999825e+00 (|T^5| = 7.07398538e+01) ==> Suspected discontinuity encountered at r=1.17999825e+00 (|T^5| = 5.97347588e+01) ==> Suspected discontinuity encountered at r=1.18999825e+00 (|T^5| = 5.04631961e+01) ==> Suspected discontinuity encountered at r=1.19999825e+00 (|T^5| = 4.27196288e+01) ==> Suspected discontinuity encountered at r=1.20999825e+00 (|T^5| = 3.62160949e+01) ==> Suspected discontinuity encountered at r=1.21999825e+00 (|T^5| = 3.07177038e+01) ==> Suspected discontinuity encountered at r=1.22999825e+00 (|T^5| = 2.61076808e+01) ==> Suspected discontinuity encountered at r=1.23999825e+00 (|T^5| = 2.22312446e+01) ==> Suspected discontinuity encountered at r=1.24999825e+00 (|T^5| = 1.89228055e+01) ==> Suspected discontinuity encountered at r=1.25999825e+00 (|T^5| = 1.61526891e+01) ==> Suspected discontinuity encountered at r=1.26999825e+00 (|T^5| = 1.37927089e+01) ==> Suspected discontinuity encountered at r=1.27999825e+00 (|T^5| = 1.18071895e+01) ==> Suspected discontinuity encountered at r=1.28999825e+00 (|T^5| = 1.00871626e+01) ==> Suspected discontinuity encountered at r=1.29999825e+00 (|T^5| = 8.67557415e+00) ==> Suspected discontinuity encountered at r=1.30999825e+00 (|T^5| = 7.42347040e+00) ==> Suspected discontinuity encountered at r=1.31999825e+00 (|T^5| = 6.39041944e+00) ==> Suspected discontinuity encountered at r=1.32999825e+00 (|T^5| = 5.49549758e+00) ==> Suspected discontinuity encountered at r=1.33999825e+00 (|T^5| = 4.72935927e+00) ==> Suspected discontinuity encountered at r=1.34999825e+00 (|T^5| = 4.08344192e+00) ==> Suspected discontinuity encountered at r=1.35999825e+00 (|T^5| = 3.51877902e+00) ==> Suspected discontinuity encountered at r=1.36999825e+00 (|T^5| = 3.04303110e+00) ==> Suspected discontinuity encountered at r=1.37999825e+00 (|T^5| = 2.63461359e+00) ==> Suspected discontinuity encountered at r=1.38999825e+00 (|T^5| = 2.27444452e+00) ==> Suspected discontinuity encountered at r=1.39999825e+00 (|T^5| = 1.97819018e+00) ==> Suspected discontinuity encountered at r=1.40999825e+00 (|T^5| = 1.71243459e+00) ==> Suspected discontinuity encountered at r=1.41999825e+00 (|T^5| = 1.48833954e+00) ==> Suspected discontinuity encountered at r=1.42999825e+00 (|T^5| = 1.29496761e+00) ==> Suspected discontinuity encountered at r=1.43999825e+00 (|T^5| = 1.12401726e+00) ==> Suspected discontinuity encountered at r=7.94999825e+00 (|T^5| = 3.21688946e+01) ----------------------------------------------------------------------------------------------------- DIMER Cl--Gd ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.97999642e+00 -3.06505210e+00 34 68 none Cutoff separation: 1.06195150e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.69197035e-03 ** NO ** 2nd-Deriv -1.11485465e-03 ** NO ** 3rd-Deriv 8.39011955e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.49000,10.61952] at 913 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ClGd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ClGd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClGd.dat") ==> Suspected discontinuity encountered at r=1.50999821e+00 (|T^5| = 1.50591253e+00) ==> Suspected discontinuity encountered at r=1.51999821e+00 (|T^5| = 1.32877782e+00) ==> Suspected discontinuity encountered at r=1.52999821e+00 (|T^5| = 1.17355679e+00) ==> Suspected discontinuity encountered at r=1.53999821e+00 (|T^5| = 1.03724112e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClGd.dat") ==> Suspected discontinuity encountered at r=1.50999821e+00 (|T^5| = 1.88966481e+01) ==> Suspected discontinuity encountered at r=1.51999821e+00 (|T^5| = 1.65852887e+01) ==> Suspected discontinuity encountered at r=1.52999821e+00 (|T^5| = 1.45381161e+01) ==> Suspected discontinuity encountered at r=1.53999821e+00 (|T^5| = 1.27409749e+01) ==> Suspected discontinuity encountered at r=1.54999821e+00 (|T^5| = 1.12365672e+01) ==> Suspected discontinuity encountered at r=1.55999821e+00 (|T^5| = 9.86695448e+00) ==> Suspected discontinuity encountered at r=1.56999821e+00 (|T^5| = 8.68910499e+00) ==> Suspected discontinuity encountered at r=1.57999821e+00 (|T^5| = 7.63525817e+00) ==> Suspected discontinuity encountered at r=1.58999821e+00 (|T^5| = 6.76264600e+00) ==> Suspected discontinuity encountered at r=1.59999821e+00 (|T^5| = 5.96257534e+00) ==> Suspected discontinuity encountered at r=1.60999821e+00 (|T^5| = 5.24206604e+00) ==> Suspected discontinuity encountered at r=1.61999821e+00 (|T^5| = 4.65555603e+00) ==> Suspected discontinuity encountered at r=1.62999821e+00 (|T^5| = 4.11382733e+00) ==> Suspected discontinuity encountered at r=1.63999821e+00 (|T^5| = 3.62833374e+00) ==> Suspected discontinuity encountered at r=1.64999821e+00 (|T^5| = 3.23903173e+00) ==> Suspected discontinuity encountered at r=1.65999821e+00 (|T^5| = 2.84062588e+00) ==> Suspected discontinuity encountered at r=1.66999821e+00 (|T^5| = 2.54109696e+00) ==> Suspected discontinuity encountered at r=1.67999821e+00 (|T^5| = 2.25287613e+00) ==> Suspected discontinuity encountered at r=1.68999821e+00 (|T^5| = 1.99404981e+00) ==> Suspected discontinuity encountered at r=1.69999821e+00 (|T^5| = 1.76451412e+00) ==> Suspected discontinuity encountered at r=1.70999821e+00 (|T^5| = 1.62183423e+00) ==> Suspected discontinuity encountered at r=1.71999821e+00 (|T^5| = 1.36498732e+00) ==> Suspected discontinuity encountered at r=1.72999821e+00 (|T^5| = 1.26331300e+00) ==> Suspected discontinuity encountered at r=1.73999821e+00 (|T^5| = 1.12107295e+00) ----------------------------------------------------------------------------------------------------- DIMER Cl--Ge ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.21999983e+00 -3.47690702e+00 31 62 none Cutoff separation: 7.91118000e+00 -9.38741532e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -9.38741532e-12 yes 1st-Deriv 2.57641142e-03 ** NO ** 2nd-Deriv -2.27871546e-03 ** NO ** 3rd-Deriv 2.30273037e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.11000,7.91118] at 681 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ClGe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ClGe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClGe.dat") ==> Suspected discontinuity encountered at r=1.12999991e+00 (|T^5| = 1.20853774e+01) ==> Suspected discontinuity encountered at r=1.13999991e+00 (|T^5| = 1.02285024e+01) ==> Suspected discontinuity encountered at r=1.14999991e+00 (|T^5| = 8.66944053e+00) ==> Suspected discontinuity encountered at r=1.15999991e+00 (|T^5| = 7.35846273e+00) ==> Suspected discontinuity encountered at r=1.16999991e+00 (|T^5| = 6.25455111e+00) ==> Suspected discontinuity encountered at r=1.17999991e+00 (|T^5| = 5.32350502e+00) ==> Suspected discontinuity encountered at r=1.18999991e+00 (|T^5| = 4.53724200e+00) ==> Suspected discontinuity encountered at r=1.19999991e+00 (|T^5| = 3.87220553e+00) ==> Suspected discontinuity encountered at r=1.20999991e+00 (|T^5| = 3.30901033e+00) ==> Suspected discontinuity encountered at r=1.21999991e+00 (|T^5| = 2.83134508e+00) ==> Suspected discontinuity encountered at r=1.22999991e+00 (|T^5| = 2.42572590e+00) ==> Suspected discontinuity encountered at r=1.23999991e+00 (|T^5| = 2.08076350e+00) ==> Suspected discontinuity encountered at r=1.24999991e+00 (|T^5| = 1.78709176e+00) ==> Suspected discontinuity encountered at r=1.25999991e+00 (|T^5| = 1.53668740e+00) ==> Suspected discontinuity encountered at r=1.26999991e+00 (|T^5| = 1.32295130e+00) ==> Suspected discontinuity encountered at r=1.27999991e+00 (|T^5| = 1.14026640e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClGe.dat") ==> Suspected discontinuity encountered at r=1.12999991e+00 (|T^5| = 2.02471123e+02) ==> Suspected discontinuity encountered at r=1.13999991e+00 (|T^5| = 1.69914823e+02) ==> Suspected discontinuity encountered at r=1.14999991e+00 (|T^5| = 1.42752430e+02) ==> Suspected discontinuity encountered at r=1.15999991e+00 (|T^5| = 1.20105398e+02) ==> Suspected discontinuity encountered at r=1.16999991e+00 (|T^5| = 1.01266060e+02) ==> Suspected discontinuity encountered at r=1.17999991e+00 (|T^5| = 8.54191070e+01) ==> Suspected discontinuity encountered at r=1.18999991e+00 (|T^5| = 7.22160202e+01) ==> Suspected discontinuity encountered at r=1.19999991e+00 (|T^5| = 6.11307717e+01) ==> Suspected discontinuity encountered at r=1.20999991e+00 (|T^5| = 5.17763841e+01) ==> Suspected discontinuity encountered at r=1.21999991e+00 (|T^5| = 4.39744977e+01) ==> Suspected discontinuity encountered at r=1.22999991e+00 (|T^5| = 3.73527968e+01) ==> Suspected discontinuity encountered at r=1.23999991e+00 (|T^5| = 3.17903944e+01) ==> Suspected discontinuity encountered at r=1.24999991e+00 (|T^5| = 2.70840387e+01) ==> Suspected discontinuity encountered at r=1.25999991e+00 (|T^5| = 2.31043564e+01) ==> Suspected discontinuity encountered at r=1.26999991e+00 (|T^5| = 1.97372928e+01) ==> Suspected discontinuity encountered at r=1.27999991e+00 (|T^5| = 1.68774809e+01) ==> Suspected discontinuity encountered at r=1.28999991e+00 (|T^5| = 1.44567182e+01) ==> Suspected discontinuity encountered at r=1.29999991e+00 (|T^5| = 1.23841597e+01) ==> Suspected discontinuity encountered at r=1.30999991e+00 (|T^5| = 1.06397992e+01) ==> Suspected discontinuity encountered at r=1.31999991e+00 (|T^5| = 9.13380945e+00) ==> Suspected discontinuity encountered at r=1.32999991e+00 (|T^5| = 7.86289899e+00) ==> Suspected discontinuity encountered at r=1.33999991e+00 (|T^5| = 6.76837059e+00) ==> Suspected discontinuity encountered at r=1.34999991e+00 (|T^5| = 5.83984365e+00) ==> Suspected discontinuity encountered at r=1.35999991e+00 (|T^5| = 5.03378704e+00) ==> Suspected discontinuity encountered at r=1.36999991e+00 (|T^5| = 4.35657876e+00) ==> Suspected discontinuity encountered at r=1.37999991e+00 (|T^5| = 3.76199072e+00) ==> Suspected discontinuity encountered at r=1.38999991e+00 (|T^5| = 3.26266097e+00) ==> Suspected discontinuity encountered at r=1.39999991e+00 (|T^5| = 2.82390604e+00) ==> Suspected discontinuity encountered at r=1.40999991e+00 (|T^5| = 2.45160778e+00) ==> Suspected discontinuity encountered at r=1.41999991e+00 (|T^5| = 2.13061339e+00) ==> Suspected discontinuity encountered at r=1.42999991e+00 (|T^5| = 1.84839528e+00) ==> Suspected discontinuity encountered at r=1.43999991e+00 (|T^5| = 1.61344693e+00) ==> Suspected discontinuity encountered at r=1.44999991e+00 (|T^5| = 1.40029221e+00) ==> Suspected discontinuity encountered at r=1.45999991e+00 (|T^5| = 1.22500476e+00) ==> Suspected discontinuity encountered at r=1.46999991e+00 (|T^5| = 1.06643860e+00) ==> Suspected discontinuity encountered at r=7.87999991e+00 (|T^5| = 3.48446858e+01) ----------------------------------------------------------------------------------------------------- DIMER Cl--H ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.32999799e+00 -4.47620972e+00 28 56 none Cutoff separation: 4.73958001e+00 0.00000000e+00 26 28 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 5.53643284e-03 ** NO ** 2nd-Deriv -8.17332758e-03 ** NO ** 3rd-Deriv 1.37724197e-02 ** NO ** C o n t i n u i t y Checking continuity for r = [0.66500,4.73958] at 408 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ClH.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ClH.dat") ==> Suspected discontinuity encountered at r=6.84998993e-01 (|T^5| = 1.64424354e+01) ==> Suspected discontinuity encountered at r=6.94998993e-01 (|T^5| = 1.26835814e+01) ==> Suspected discontinuity encountered at r=7.04998993e-01 (|T^5| = 9.82011992e+00) ==> Suspected discontinuity encountered at r=7.14998993e-01 (|T^5| = 7.63036840e+00) ==> Suspected discontinuity encountered at r=7.24998993e-01 (|T^5| = 5.94955652e+00) ==> Suspected discontinuity encountered at r=7.34998993e-01 (|T^5| = 4.65470728e+00) ==> Suspected discontinuity encountered at r=7.44998993e-01 (|T^5| = 3.65366583e+00) ==> Suspected discontinuity encountered at r=7.54998993e-01 (|T^5| = 2.87710360e+00) ==> Suspected discontinuity encountered at r=7.64998993e-01 (|T^5| = 2.27266515e+00) ==> Suspected discontinuity encountered at r=7.74998993e-01 (|T^5| = 1.80066592e+00) ==> Suspected discontinuity encountered at r=7.84998993e-01 (|T^5| = 1.43091678e+00) ==> Suspected discontinuity encountered at r=7.94998993e-01 (|T^5| = 1.14037116e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClH.dat") ==> Suspected discontinuity encountered at r=6.84998993e-01 (|T^5| = 4.29832731e+02) ==> Suspected discontinuity encountered at r=6.94998993e-01 (|T^5| = 3.26832551e+02) ==> Suspected discontinuity encountered at r=7.04998993e-01 (|T^5| = 2.49483167e+02) ==> Suspected discontinuity encountered at r=7.14998993e-01 (|T^5| = 1.91161029e+02) ==> Suspected discontinuity encountered at r=7.24998993e-01 (|T^5| = 1.47012469e+02) ==> Suspected discontinuity encountered at r=7.34998993e-01 (|T^5| = 1.13464814e+02) ==> Suspected discontinuity encountered at r=7.44998993e-01 (|T^5| = 8.78777578e+01) ==> Suspected discontinuity encountered at r=7.54998993e-01 (|T^5| = 6.82914926e+01) ==> Suspected discontinuity encountered at r=7.64998993e-01 (|T^5| = 5.32457821e+01) ==> Suspected discontinuity encountered at r=7.74998993e-01 (|T^5| = 4.16483069e+01) ==> Suspected discontinuity encountered at r=7.84998993e-01 (|T^5| = 3.26789072e+01) ==> Suspected discontinuity encountered at r=7.94998993e-01 (|T^5| = 2.57193689e+01) ==> Suspected discontinuity encountered at r=8.04998993e-01 (|T^5| = 2.03021949e+01) ==> Suspected discontinuity encountered at r=8.14998993e-01 (|T^5| = 1.60724951e+01) ==> Suspected discontinuity encountered at r=8.24998993e-01 (|T^5| = 1.27599720e+01) ==> Suspected discontinuity encountered at r=8.34998993e-01 (|T^5| = 1.01581224e+01) ==> Suspected discontinuity encountered at r=8.44998993e-01 (|T^5| = 8.10857512e+00) ==> Suspected discontinuity encountered at r=8.54998993e-01 (|T^5| = 6.48956836e+00) ==> Suspected discontinuity encountered at r=8.64998993e-01 (|T^5| = 5.20714936e+00) ==> Suspected discontinuity encountered at r=8.74998993e-01 (|T^5| = 4.18862862e+00) ==> Suspected discontinuity encountered at r=8.84998993e-01 (|T^5| = 3.37757399e+00) ==> Suspected discontinuity encountered at r=8.94998993e-01 (|T^5| = 2.73008730e+00) ==> Suspected discontinuity encountered at r=9.04998993e-01 (|T^5| = 2.21187943e+00) ==> Suspected discontinuity encountered at r=9.14998993e-01 (|T^5| = 1.79613374e+00) ==> Suspected discontinuity encountered at r=9.24998993e-01 (|T^5| = 1.46178840e+00) ==> Suspected discontinuity encountered at r=9.34998993e-01 (|T^5| = 1.19228200e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClH.dat") ==> Suspected discontinuity encountered at r=6.84998993e-01 (|T^5| = 1.18614550e+04) ==> Suspected discontinuity encountered at r=6.94998993e-01 (|T^5| = 8.89001099e+03) ==> Suspected discontinuity encountered at r=7.04998993e-01 (|T^5| = 6.69039366e+03) ==> Suspected discontinuity encountered at r=7.14998993e-01 (|T^5| = 5.05503560e+03) ==> Suspected discontinuity encountered at r=7.24998993e-01 (|T^5| = 3.83433378e+03) ==> Suspected discontinuity encountered at r=7.34998993e-01 (|T^5| = 2.91930119e+03) ==> Suspected discontinuity encountered at r=7.44998993e-01 (|T^5| = 2.23082907e+03) ==> Suspected discontinuity encountered at r=7.54998993e-01 (|T^5| = 1.71082379e+03) ==> Suspected discontinuity encountered at r=7.64998993e-01 (|T^5| = 1.31658240e+03) ==> Suspected discontinuity encountered at r=7.74998993e-01 (|T^5| = 1.01661719e+03) ==> Suspected discontinuity encountered at r=7.84998993e-01 (|T^5| = 7.87597645e+02) ==> Suspected discontinuity encountered at r=7.94998993e-01 (|T^5| = 6.12128040e+02) ==> Suspected discontinuity encountered at r=8.04998993e-01 (|T^5| = 4.77245367e+02) ==> Suspected discontinuity encountered at r=8.14998993e-01 (|T^5| = 3.73215035e+02) ==> Suspected discontinuity encountered at r=8.24998993e-01 (|T^5| = 2.92741775e+02) ==> Suspected discontinuity encountered at r=8.34998993e-01 (|T^5| = 2.30282843e+02) ==> Suspected discontinuity encountered at r=8.44998993e-01 (|T^5| = 1.81662781e+02) ==> Suspected discontinuity encountered at r=8.54998993e-01 (|T^5| = 1.43711370e+02) ==> Suspected discontinuity encountered at r=8.64998993e-01 (|T^5| = 1.13990256e+02) ==> Suspected discontinuity encountered at r=8.74998993e-01 (|T^5| = 9.06574428e+01) ==> Suspected discontinuity encountered at r=8.84998993e-01 (|T^5| = 7.22892267e+01) ==> Suspected discontinuity encountered at r=8.94998993e-01 (|T^5| = 5.77836985e+01) ==> Suspected discontinuity encountered at r=9.04998993e-01 (|T^5| = 4.63057778e+01) ==> Suspected discontinuity encountered at r=9.14998993e-01 (|T^5| = 3.71970785e+01) ==> Suspected discontinuity encountered at r=9.24998993e-01 (|T^5| = 2.99488533e+01) ==> Suspected discontinuity encountered at r=9.34998993e-01 (|T^5| = 2.41716788e+01) ==> Suspected discontinuity encountered at r=9.44998993e-01 (|T^5| = 1.95500917e+01) ==> Suspected discontinuity encountered at r=9.54998993e-01 (|T^5| = 1.58488416e+01) ==> Suspected discontinuity encountered at r=9.64998993e-01 (|T^5| = 1.28753135e+01) ==> Suspected discontinuity encountered at r=9.74998993e-01 (|T^5| = 1.04821432e+01) ==> Suspected discontinuity encountered at r=9.84998993e-01 (|T^5| = 8.55178818e+00) ==> Suspected discontinuity encountered at r=9.94998993e-01 (|T^5| = 6.99017652e+00) ==> Suspected discontinuity encountered at r=1.00499899e+00 (|T^5| = 5.72591533e+00) ==> Suspected discontinuity encountered at r=1.01499899e+00 (|T^5| = 4.69927598e+00) ==> Suspected discontinuity encountered at r=1.02499899e+00 (|T^5| = 3.86368021e+00) ==> Suspected discontinuity encountered at r=1.03499899e+00 (|T^5| = 3.18314284e+00) ==> Suspected discontinuity encountered at r=1.04499899e+00 (|T^5| = 2.62695135e+00) ==> Suspected discontinuity encountered at r=1.05499899e+00 (|T^5| = 2.17194766e+00) ==> Suspected discontinuity encountered at r=1.06499899e+00 (|T^5| = 1.79876831e+00) ==> Suspected discontinuity encountered at r=1.07499899e+00 (|T^5| = 1.49260006e+00) ==> Suspected discontinuity encountered at r=1.08499899e+00 (|T^5| = 1.24031803e+00) ==> Suspected discontinuity encountered at r=1.09499899e+00 (|T^5| = 1.03257566e+00) ----------------------------------------------------------------------------------------------------- DIMER Cl--He ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.29999794e+00 -6.49265336e-02 28 56 none Cutoff separation: 4.63267000e+00 -2.04302639e-13 26 28 none C u t o f f S m o o t h n e s s value continuous Energy -2.04302639e-13 yes 1st-Deriv 8.21584061e-05 ** NO ** 2nd-Deriv -1.24090002e-04 ** NO ** 3rd-Deriv 2.14140929e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [0.65000,4.63267] at 399 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ClHe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ClHe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClHe.dat") ==> Suspected discontinuity encountered at r=6.69998972e-01 (|T^5| = 7.20439502e+00) ==> Suspected discontinuity encountered at r=6.79998972e-01 (|T^5| = 5.44489169e+00) ==> Suspected discontinuity encountered at r=6.89998972e-01 (|T^5| = 4.13186596e+00) ==> Suspected discontinuity encountered at r=6.99998972e-01 (|T^5| = 3.14787453e+00) ==> Suspected discontinuity encountered at r=7.09998972e-01 (|T^5| = 2.40743260e+00) ==> Suspected discontinuity encountered at r=7.19998972e-01 (|T^5| = 1.84803230e+00) ==> Suspected discontinuity encountered at r=7.29998972e-01 (|T^5| = 1.42376619e+00) ==> Suspected discontinuity encountered at r=7.39998972e-01 (|T^5| = 1.10077557e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClHe.dat") ==> Suspected discontinuity encountered at r=6.69998972e-01 (|T^5| = 2.03242981e+02) ==> Suspected discontinuity encountered at r=6.79998972e-01 (|T^5| = 1.51360550e+02) ==> Suspected discontinuity encountered at r=6.89998972e-01 (|T^5| = 1.13203735e+02) ==> Suspected discontinuity encountered at r=6.99998972e-01 (|T^5| = 8.50206070e+01) ==> Suspected discontinuity encountered at r=7.09998972e-01 (|T^5| = 6.41110957e+01) ==> Suspected discontinuity encountered at r=7.19998972e-01 (|T^5| = 4.85350886e+01) ==> Suspected discontinuity encountered at r=7.29998972e-01 (|T^5| = 3.68836587e+01) ==> Suspected discontinuity encountered at r=7.39998972e-01 (|T^5| = 2.81334016e+01) ==> Suspected discontinuity encountered at r=7.49998972e-01 (|T^5| = 2.15369203e+01) ==> Suspected discontinuity encountered at r=7.59998972e-01 (|T^5| = 1.65454185e+01) ==> Suspected discontinuity encountered at r=7.69998972e-01 (|T^5| = 1.27539383e+01) ==> Suspected discontinuity encountered at r=7.79998972e-01 (|T^5| = 9.86459756e+00) ==> Suspected discontinuity encountered at r=7.89998972e-01 (|T^5| = 7.65445124e+00) ==> Suspected discontinuity encountered at r=7.99998972e-01 (|T^5| = 5.95842268e+00) ==> Suspected discontinuity encountered at r=8.09998972e-01 (|T^5| = 4.65242012e+00) ==> Suspected discontinuity encountered at r=8.19998972e-01 (|T^5| = 3.64386626e+00) ==> Suspected discontinuity encountered at r=8.29998972e-01 (|T^5| = 2.86210423e+00) ==> Suspected discontinuity encountered at r=8.39998972e-01 (|T^5| = 2.25468781e+00) ==> Suspected discontinuity encountered at r=8.49998972e-01 (|T^5| = 1.78112039e+00) ==> Suspected discontinuity encountered at r=8.59998972e-01 (|T^5| = 1.41084086e+00) ==> Suspected discontinuity encountered at r=8.69998972e-01 (|T^5| = 1.12055403e+00) ----------------------------------------------------------------------------------------------------- DIMER Cl--Hf ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.77000062e+00 -3.87792071e+00 32 64 none Cutoff separation: 9.87116499e+00 -1.34371724e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.34371724e-11 yes 1st-Deriv 2.30299289e-03 ** NO ** 2nd-Deriv -1.63245168e-03 ** NO ** 3rd-Deriv 1.32210571e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.38500,9.87116] at 849 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ClHf.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ClHf.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClHf.dat") ==> Suspected discontinuity encountered at r=1.40500031e+00 (|T^5| = 3.10462444e+00) ==> Suspected discontinuity encountered at r=1.41500031e+00 (|T^5| = 2.71431054e+00) ==> Suspected discontinuity encountered at r=1.42500031e+00 (|T^5| = 2.37522909e+00) ==> Suspected discontinuity encountered at r=1.43500031e+00 (|T^5| = 2.08048399e+00) ==> Suspected discontinuity encountered at r=1.44500031e+00 (|T^5| = 1.82400769e+00) ==> Suspected discontinuity encountered at r=1.45500031e+00 (|T^5| = 1.60051635e+00) ==> Suspected discontinuity encountered at r=1.46500031e+00 (|T^5| = 1.40573199e+00) ==> Suspected discontinuity encountered at r=1.47500031e+00 (|T^5| = 1.23569832e+00) ==> Suspected discontinuity encountered at r=1.48500031e+00 (|T^5| = 1.08720906e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClHf.dat") ==> Suspected discontinuity encountered at r=1.40500031e+00 (|T^5| = 4.19447810e+01) ==> Suspected discontinuity encountered at r=1.41500031e+00 (|T^5| = 3.62909240e+01) ==> Suspected discontinuity encountered at r=1.42500031e+00 (|T^5| = 3.15956150e+01) ==> Suspected discontinuity encountered at r=1.43500031e+00 (|T^5| = 2.74806196e+01) ==> Suspected discontinuity encountered at r=1.44500031e+00 (|T^5| = 2.39073391e+01) ==> Suspected discontinuity encountered at r=1.45500031e+00 (|T^5| = 2.08552758e+01) ==> Suspected discontinuity encountered at r=1.46500031e+00 (|T^5| = 1.81556992e+01) ==> Suspected discontinuity encountered at r=1.47500031e+00 (|T^5| = 1.59132198e+01) ==> Suspected discontinuity encountered at r=1.48500031e+00 (|T^5| = 1.38534878e+01) ==> Suspected discontinuity encountered at r=1.49500031e+00 (|T^5| = 1.21345850e+01) ==> Suspected discontinuity encountered at r=1.50500031e+00 (|T^5| = 1.06301310e+01) ==> Suspected discontinuity encountered at r=1.51500031e+00 (|T^5| = 9.31459308e+00) ==> Suspected discontinuity encountered at r=1.52500031e+00 (|T^5| = 8.15462744e+00) ==> Suspected discontinuity encountered at r=1.53500031e+00 (|T^5| = 7.17532977e+00) ==> Suspected discontinuity encountered at r=1.54500031e+00 (|T^5| = 6.28765790e+00) ==> Suspected discontinuity encountered at r=1.55500031e+00 (|T^5| = 5.54963945e+00) ==> Suspected discontinuity encountered at r=1.56500031e+00 (|T^5| = 4.85337002e+00) ==> Suspected discontinuity encountered at r=1.57500031e+00 (|T^5| = 4.30615266e+00) ==> Suspected discontinuity encountered at r=1.58500031e+00 (|T^5| = 3.77094883e+00) ==> Suspected discontinuity encountered at r=1.59500031e+00 (|T^5| = 3.33870431e+00) ==> Suspected discontinuity encountered at r=1.60500031e+00 (|T^5| = 2.94452310e+00) ==> Suspected discontinuity encountered at r=1.61500031e+00 (|T^5| = 2.59824916e+00) ==> Suspected discontinuity encountered at r=1.62500031e+00 (|T^5| = 2.30558628e+00) ==> Suspected discontinuity encountered at r=1.63500031e+00 (|T^5| = 2.02351677e+00) ==> Suspected discontinuity encountered at r=1.64500031e+00 (|T^5| = 1.81805728e+00) ==> Suspected discontinuity encountered at r=1.65500031e+00 (|T^5| = 1.57872095e+00) ==> Suspected discontinuity encountered at r=1.66500031e+00 (|T^5| = 1.42751089e+00) ==> Suspected discontinuity encountered at r=1.67500031e+00 (|T^5| = 1.25005446e+00) ==> Suspected discontinuity encountered at r=1.68500031e+00 (|T^5| = 1.11955063e+00) ----------------------------------------------------------------------------------------------------- DIMER Cl--Hg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.33999663e+00 -4.50784104e-01 32 64 none Cutoff separation: 8.33881001e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.16901651e-04 ** NO ** 2nd-Deriv -2.65918181e-04 ** NO ** 3rd-Deriv 2.54767007e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.17000,8.33881] at 717 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ClHg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ClHg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClHg.dat") ==> Suspected discontinuity encountered at r=1.18999831e+00 (|T^5| = 1.10678729e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClHg.dat") ==> Suspected discontinuity encountered at r=1.18999831e+00 (|T^5| = 1.76177950e+01) ==> Suspected discontinuity encountered at r=1.19999831e+00 (|T^5| = 1.49023328e+01) ==> Suspected discontinuity encountered at r=1.20999831e+00 (|T^5| = 1.26399157e+01) ==> Suspected discontinuity encountered at r=1.21999831e+00 (|T^5| = 1.07187962e+01) ==> Suspected discontinuity encountered at r=1.22999831e+00 (|T^5| = 9.11300375e+00) ==> Suspected discontinuity encountered at r=1.23999831e+00 (|T^5| = 7.75533168e+00) ==> Suspected discontinuity encountered at r=1.24999831e+00 (|T^5| = 6.60618088e+00) ==> Suspected discontinuity encountered at r=1.25999831e+00 (|T^5| = 5.63458019e+00) ==> Suspected discontinuity encountered at r=1.26999831e+00 (|T^5| = 4.81658405e+00) ==> Suspected discontinuity encountered at r=1.27999831e+00 (|T^5| = 4.11728117e+00) ==> Suspected discontinuity encountered at r=1.28999831e+00 (|T^5| = 3.52415406e+00) ==> Suspected discontinuity encountered at r=1.29999831e+00 (|T^5| = 3.02396881e+00) ==> Suspected discontinuity encountered at r=1.30999831e+00 (|T^5| = 2.59345988e+00) ==> Suspected discontinuity encountered at r=1.31999831e+00 (|T^5| = 2.22957359e+00) ==> Suspected discontinuity encountered at r=1.32999831e+00 (|T^5| = 1.91785014e+00) ==> Suspected discontinuity encountered at r=1.33999831e+00 (|T^5| = 1.65085220e+00) ==> Suspected discontinuity encountered at r=1.34999831e+00 (|T^5| = 1.42548271e+00) ==> Suspected discontinuity encountered at r=1.35999831e+00 (|T^5| = 1.22748571e+00) ==> Suspected discontinuity encountered at r=1.36999831e+00 (|T^5| = 1.06343204e+00) ----------------------------------------------------------------------------------------------------- DIMER Cl--Ho ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.93999749e+00 -1.75717723e+00 34 68 none Cutoff separation: 1.04769650e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 9.83200364e-04 ** NO ** 2nd-Deriv -6.56670684e-04 ** NO ** 3rd-Deriv 5.00852839e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.47000,10.47697] at 901 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ClHo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ClHo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClHo.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClHo.dat") ==> Suspected discontinuity encountered at r=1.48999875e+00 (|T^5| = 1.20041199e+01) ==> Suspected discontinuity encountered at r=1.49999875e+00 (|T^5| = 1.05229020e+01) ==> Suspected discontinuity encountered at r=1.50999875e+00 (|T^5| = 9.22137598e+00) ==> Suspected discontinuity encountered at r=1.51999875e+00 (|T^5| = 8.06483815e+00) ==> Suspected discontinuity encountered at r=1.52999875e+00 (|T^5| = 7.08120830e+00) ==> Suspected discontinuity encountered at r=1.53999875e+00 (|T^5| = 6.23800317e+00) ==> Suspected discontinuity encountered at r=1.54999875e+00 (|T^5| = 5.45156050e+00) ==> Suspected discontinuity encountered at r=1.55999875e+00 (|T^5| = 4.82089137e+00) ==> Suspected discontinuity encountered at r=1.56999875e+00 (|T^5| = 4.22997517e+00) ==> Suspected discontinuity encountered at r=1.57999875e+00 (|T^5| = 3.72658154e+00) ==> Suspected discontinuity encountered at r=1.58999875e+00 (|T^5| = 3.30275969e+00) ==> Suspected discontinuity encountered at r=1.59999875e+00 (|T^5| = 2.88650238e+00) ==> Suspected discontinuity encountered at r=1.60999875e+00 (|T^5| = 2.57617076e+00) ==> Suspected discontinuity encountered at r=1.61999875e+00 (|T^5| = 2.25364634e+00) ==> Suspected discontinuity encountered at r=1.62999875e+00 (|T^5| = 2.01488941e+00) ==> Suspected discontinuity encountered at r=1.63999875e+00 (|T^5| = 1.76732818e+00) ==> Suspected discontinuity encountered at r=1.64999875e+00 (|T^5| = 1.57388570e+00) ==> Suspected discontinuity encountered at r=1.65999875e+00 (|T^5| = 1.38812573e+00) ==> Suspected discontinuity encountered at r=1.66999875e+00 (|T^5| = 1.24108478e+00) ==> Suspected discontinuity encountered at r=1.67999875e+00 (|T^5| = 1.09054259e+00) ----------------------------------------------------------------------------------------------------- DIMER Cl--Hs ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.35999891e+00 -4.14313125e+00 33 66 none Cutoff separation: 8.41008000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.88796372e-03 ** NO ** 2nd-Deriv -2.40279070e-03 ** NO ** 3rd-Deriv 2.28283089e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.18000,8.41008] at 724 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ClHs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ClHs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClHs.dat") ==> Suspected discontinuity encountered at r=1.19999945e+00 (|T^5| = 9.61549388e+00) ==> Suspected discontinuity encountered at r=1.20999945e+00 (|T^5| = 8.21717974e+00) ==> Suspected discontinuity encountered at r=1.21999945e+00 (|T^5| = 7.03111770e+00) ==> Suspected discontinuity encountered at r=1.22999945e+00 (|T^5| = 6.02396237e+00) ==> Suspected discontinuity encountered at r=1.23999945e+00 (|T^5| = 5.16743785e+00) ==> Suspected discontinuity encountered at r=1.24999945e+00 (|T^5| = 4.43821045e+00) ==> Suspected discontinuity encountered at r=1.25999945e+00 (|T^5| = 3.81643561e+00) ==> Suspected discontinuity encountered at r=1.26999945e+00 (|T^5| = 3.28568088e+00) ==> Suspected discontinuity encountered at r=1.27999945e+00 (|T^5| = 2.83205554e+00) ==> Suspected discontinuity encountered at r=1.28999945e+00 (|T^5| = 2.44386562e+00) ==> Suspected discontinuity encountered at r=1.29999945e+00 (|T^5| = 2.11126007e+00) ==> Suspected discontinuity encountered at r=1.30999945e+00 (|T^5| = 1.82596932e+00) ==> Suspected discontinuity encountered at r=1.31999945e+00 (|T^5| = 1.58096661e+00) ==> Suspected discontinuity encountered at r=1.32999945e+00 (|T^5| = 1.37029929e+00) ==> Suspected discontinuity encountered at r=1.33999945e+00 (|T^5| = 1.18900167e+00) ==> Suspected discontinuity encountered at r=1.34999945e+00 (|T^5| = 1.03272487e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClHs.dat") ==> Suspected discontinuity encountered at r=1.19999945e+00 (|T^5| = 1.51626230e+02) ==> Suspected discontinuity encountered at r=1.20999945e+00 (|T^5| = 1.28702928e+02) ==> Suspected discontinuity encountered at r=1.21999945e+00 (|T^5| = 1.09135913e+02) ==> Suspected discontinuity encountered at r=1.22999945e+00 (|T^5| = 9.27403339e+01) ==> Suspected discontinuity encountered at r=1.23999945e+00 (|T^5| = 7.89333413e+01) ==> Suspected discontinuity encountered at r=1.24999945e+00 (|T^5| = 6.72788029e+01) ==> Suspected discontinuity encountered at r=1.25999945e+00 (|T^5| = 5.73369222e+01) ==> Suspected discontinuity encountered at r=1.26999945e+00 (|T^5| = 4.90419002e+01) ==> Suspected discontinuity encountered at r=1.27999945e+00 (|T^5| = 4.18990028e+01) ==> Suspected discontinuity encountered at r=1.28999945e+00 (|T^5| = 3.58909152e+01) ==> Suspected discontinuity encountered at r=1.29999945e+00 (|T^5| = 3.07688134e+01) ==> Suspected discontinuity encountered at r=1.30999945e+00 (|T^5| = 2.64112089e+01) ==> Suspected discontinuity encountered at r=1.31999945e+00 (|T^5| = 2.26898754e+01) ==> Suspected discontinuity encountered at r=1.32999945e+00 (|T^5| = 1.95217060e+01) ==> Suspected discontinuity encountered at r=1.33999945e+00 (|T^5| = 1.68159792e+01) ==> Suspected discontinuity encountered at r=1.34999945e+00 (|T^5| = 1.44990617e+01) ==> Suspected discontinuity encountered at r=1.35999945e+00 (|T^5| = 1.25037018e+01) ==> Suspected discontinuity encountered at r=1.36999945e+00 (|T^5| = 1.08174765e+01) ==> Suspected discontinuity encountered at r=1.37999945e+00 (|T^5| = 9.34964143e+00) ==> Suspected discontinuity encountered at r=1.38999945e+00 (|T^5| = 8.10208497e+00) ==> Suspected discontinuity encountered at r=1.39999945e+00 (|T^5| = 7.00881714e+00) ==> Suspected discontinuity encountered at r=1.40999945e+00 (|T^5| = 6.09907264e+00) ==> Suspected discontinuity encountered at r=1.41999945e+00 (|T^5| = 5.28222489e+00) ==> Suspected discontinuity encountered at r=1.42999945e+00 (|T^5| = 4.60314310e+00) ==> Suspected discontinuity encountered at r=1.43999945e+00 (|T^5| = 3.99741120e+00) ==> Suspected discontinuity encountered at r=1.44999945e+00 (|T^5| = 3.48579267e+00) ==> Suspected discontinuity encountered at r=1.45999945e+00 (|T^5| = 3.04089566e+00) ==> Suspected discontinuity encountered at r=1.46999945e+00 (|T^5| = 2.64797790e+00) ==> Suspected discontinuity encountered at r=1.47999945e+00 (|T^5| = 2.31997639e+00) ==> Suspected discontinuity encountered at r=1.48999945e+00 (|T^5| = 2.02232328e+00) ==> Suspected discontinuity encountered at r=1.49999945e+00 (|T^5| = 1.77324648e+00) ==> Suspected discontinuity encountered at r=1.50999945e+00 (|T^5| = 1.55181770e+00) ==> Suspected discontinuity encountered at r=1.51999945e+00 (|T^5| = 1.35940507e+00) ==> Suspected discontinuity encountered at r=1.52999945e+00 (|T^5| = 1.19510420e+00) ==> Suspected discontinuity encountered at r=1.53999945e+00 (|T^5| = 1.04653583e+00) ==> Suspected discontinuity encountered at r=8.37999945e+00 (|T^5| = 2.37887741e+00) ----------------------------------------------------------------------------------------------------- DIMER Cl--I ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.40999898e+00 -2.62450033e+00 33 66 none Cutoff separation: 8.58826000e+00 -4.98223207e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -4.98223207e-12 yes 1st-Deriv 1.79145067e-03 ** NO ** 2nd-Deriv -1.45953938e-03 ** NO ** 3rd-Deriv 1.35864151e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.20500,8.58826] at 739 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ClI.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ClI.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClI.dat") ==> Suspected discontinuity encountered at r=1.22499949e+00 (|T^5| = 5.30170079e+00) ==> Suspected discontinuity encountered at r=1.23499949e+00 (|T^5| = 4.54509548e+00) ==> Suspected discontinuity encountered at r=1.24499949e+00 (|T^5| = 3.90130936e+00) ==> Suspected discontinuity encountered at r=1.25499949e+00 (|T^5| = 3.35279492e+00) ==> Suspected discontinuity encountered at r=1.26499949e+00 (|T^5| = 2.88478774e+00) ==> Suspected discontinuity encountered at r=1.27499949e+00 (|T^5| = 2.48513485e+00) ==> Suspected discontinuity encountered at r=1.28499949e+00 (|T^5| = 2.14323533e+00) ==> Suspected discontinuity encountered at r=1.29499949e+00 (|T^5| = 1.85053871e+00) ==> Suspected discontinuity encountered at r=1.30499949e+00 (|T^5| = 1.59960579e+00) ==> Suspected discontinuity encountered at r=1.31499949e+00 (|T^5| = 1.38421835e+00) ==> Suspected discontinuity encountered at r=1.32499949e+00 (|T^5| = 1.19913981e+00) ==> Suspected discontinuity encountered at r=1.33499949e+00 (|T^5| = 1.03993822e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClI.dat") ==> Suspected discontinuity encountered at r=1.22499949e+00 (|T^5| = 8.19766569e+01) ==> Suspected discontinuity encountered at r=1.23499949e+00 (|T^5| = 6.97055793e+01) ==> Suspected discontinuity encountered at r=1.24499949e+00 (|T^5| = 5.93331958e+01) ==> Suspected discontinuity encountered at r=1.25499949e+00 (|T^5| = 5.06235840e+01) ==> Suspected discontinuity encountered at r=1.26499949e+00 (|T^5| = 4.31810976e+01) ==> Suspected discontinuity encountered at r=1.27499949e+00 (|T^5| = 3.69294086e+01) ==> Suspected discontinuity encountered at r=1.28499949e+00 (|T^5| = 3.16006989e+01) ==> Suspected discontinuity encountered at r=1.29499949e+00 (|T^5| = 2.70546247e+01) ==> Suspected discontinuity encountered at r=1.30499949e+00 (|T^5| = 2.32315556e+01) ==> Suspected discontinuity encountered at r=1.31499949e+00 (|T^5| = 1.99453417e+01) ==> Suspected discontinuity encountered at r=1.32499949e+00 (|T^5| = 1.71412560e+01) ==> Suspected discontinuity encountered at r=1.33499949e+00 (|T^5| = 1.47632323e+01) ==> Suspected discontinuity encountered at r=1.34499949e+00 (|T^5| = 1.27135709e+01) ==> Suspected discontinuity encountered at r=1.35499949e+00 (|T^5| = 1.09767843e+01) ==> Suspected discontinuity encountered at r=1.36499949e+00 (|T^5| = 9.47510473e+00) ==> Suspected discontinuity encountered at r=1.37499949e+00 (|T^5| = 8.18596348e+00) ==> Suspected discontinuity encountered at r=1.38499949e+00 (|T^5| = 7.09761069e+00) ==> Suspected discontinuity encountered at r=1.39499949e+00 (|T^5| = 6.13626626e+00) ==> Suspected discontinuity encountered at r=1.40499949e+00 (|T^5| = 5.32772900e+00) ==> Suspected discontinuity encountered at r=1.41499949e+00 (|T^5| = 4.62193015e+00) ==> Suspected discontinuity encountered at r=1.42499949e+00 (|T^5| = 4.02253809e+00) ==> Suspected discontinuity encountered at r=1.43499949e+00 (|T^5| = 3.48868908e+00) ==> Suspected discontinuity encountered at r=1.44499949e+00 (|T^5| = 3.04568812e+00) ==> Suspected discontinuity encountered at r=1.45499949e+00 (|T^5| = 2.65112296e+00) ==> Suspected discontinuity encountered at r=1.46499949e+00 (|T^5| = 2.31238639e+00) ==> Suspected discontinuity encountered at r=1.47499949e+00 (|T^5| = 2.01879543e+00) ==> Suspected discontinuity encountered at r=1.48499949e+00 (|T^5| = 1.76588374e+00) ==> Suspected discontinuity encountered at r=1.49499949e+00 (|T^5| = 1.54130701e+00) ==> Suspected discontinuity encountered at r=1.50499949e+00 (|T^5| = 1.35348735e+00) ==> Suspected discontinuity encountered at r=1.51499949e+00 (|T^5| = 1.18210736e+00) ==> Suspected discontinuity encountered at r=1.52499949e+00 (|T^5| = 1.03988664e+00) ==> Suspected discontinuity encountered at r=8.55499949e+00 (|T^5| = 1.10571250e+01) ----------------------------------------------------------------------------------------------------- DIMER Cl--In ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.43999678e+00 -1.90532120e+00 32 64 none Cutoff separation: 8.69516500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.28455361e-03 ** NO ** 2nd-Deriv -1.03369801e-03 ** NO ** 3rd-Deriv 9.50251631e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.22000,8.69517] at 748 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ClIn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ClIn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClIn.dat") ==> Suspected discontinuity encountered at r=1.23999839e+00 (|T^5| = 3.54597948e+00) ==> Suspected discontinuity encountered at r=1.24999839e+00 (|T^5| = 3.04558307e+00) ==> Suspected discontinuity encountered at r=1.25999839e+00 (|T^5| = 2.61896654e+00) ==> Suspected discontinuity encountered at r=1.26999839e+00 (|T^5| = 2.25472468e+00) ==> Suspected discontinuity encountered at r=1.27999839e+00 (|T^5| = 1.94350832e+00) ==> Suspected discontinuity encountered at r=1.28999839e+00 (|T^5| = 1.67707033e+00) ==> Suspected discontinuity encountered at r=1.29999839e+00 (|T^5| = 1.44889752e+00) ==> Suspected discontinuity encountered at r=1.30999839e+00 (|T^5| = 1.25308482e+00) ==> Suspected discontinuity encountered at r=1.31999839e+00 (|T^5| = 1.08498534e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClIn.dat") ==> Suspected discontinuity encountered at r=1.23999839e+00 (|T^5| = 5.41222530e+01) ==> Suspected discontinuity encountered at r=1.24999839e+00 (|T^5| = 4.61814105e+01) ==> Suspected discontinuity encountered at r=1.25999839e+00 (|T^5| = 3.93546399e+01) ==> Suspected discontinuity encountered at r=1.26999839e+00 (|T^5| = 3.36251258e+01) ==> Suspected discontinuity encountered at r=1.27999839e+00 (|T^5| = 2.87714667e+01) ==> Suspected discontinuity encountered at r=1.28999839e+00 (|T^5| = 2.46195078e+01) ==> Suspected discontinuity encountered at r=1.29999839e+00 (|T^5| = 2.11151744e+01) ==> Suspected discontinuity encountered at r=1.30999839e+00 (|T^5| = 1.81304254e+01) ==> Suspected discontinuity encountered at r=1.31999839e+00 (|T^5| = 1.55566208e+01) ==> Suspected discontinuity encountered at r=1.32999839e+00 (|T^5| = 1.34133260e+01) ==> Suspected discontinuity encountered at r=1.33999839e+00 (|T^5| = 1.15172987e+01) ==> Suspected discontinuity encountered at r=1.34999839e+00 (|T^5| = 9.97287207e+00) ==> Suspected discontinuity encountered at r=1.35999839e+00 (|T^5| = 8.56519832e+00) ==> Suspected discontinuity encountered at r=1.36999839e+00 (|T^5| = 7.42883648e+00) ==> Suspected discontinuity encountered at r=1.37999839e+00 (|T^5| = 6.41974205e+00) ==> Suspected discontinuity encountered at r=1.38999839e+00 (|T^5| = 5.54900454e+00) ==> Suspected discontinuity encountered at r=1.39999839e+00 (|T^5| = 4.82286780e+00) ==> Suspected discontinuity encountered at r=1.40999839e+00 (|T^5| = 4.17682671e+00) ==> Suspected discontinuity encountered at r=1.41999839e+00 (|T^5| = 3.63153257e+00) ==> Suspected discontinuity encountered at r=1.42999839e+00 (|T^5| = 3.15132584e+00) ==> Suspected discontinuity encountered at r=1.43999839e+00 (|T^5| = 2.75062207e+00) ==> Suspected discontinuity encountered at r=1.44999839e+00 (|T^5| = 2.38991176e+00) ==> Suspected discontinuity encountered at r=1.45999839e+00 (|T^5| = 2.08408002e+00) ==> Suspected discontinuity encountered at r=1.46999839e+00 (|T^5| = 1.82338230e+00) ==> Suspected discontinuity encountered at r=1.47999839e+00 (|T^5| = 1.58638669e+00) ==> Suspected discontinuity encountered at r=1.48999839e+00 (|T^5| = 1.39208610e+00) ==> Suspected discontinuity encountered at r=1.49999839e+00 (|T^5| = 1.21489624e+00) ==> Suspected discontinuity encountered at r=1.50999839e+00 (|T^5| = 1.06564757e+00) ----------------------------------------------------------------------------------------------------- DIMER Cl--Ir ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.42999564e+00 -4.07045486e+00 33 66 none Cutoff separation: 8.65951500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.75558747e-03 ** NO ** 2nd-Deriv -2.22660923e-03 ** NO ** 3rd-Deriv 2.05519570e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.21500,8.65952] at 745 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ClIr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ClIr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClIr.dat") ==> Suspected discontinuity encountered at r=1.23499782e+00 (|T^5| = 7.78453735e+00) ==> Suspected discontinuity encountered at r=1.24499782e+00 (|T^5| = 6.68195086e+00) ==> Suspected discontinuity encountered at r=1.25499782e+00 (|T^5| = 5.74242858e+00) ==> Suspected discontinuity encountered at r=1.26499782e+00 (|T^5| = 4.94097458e+00) ==> Suspected discontinuity encountered at r=1.27499782e+00 (|T^5| = 4.25633910e+00) ==> Suspected discontinuity encountered at r=1.28499782e+00 (|T^5| = 3.67090585e+00) ==> Suspected discontinuity encountered at r=1.29499782e+00 (|T^5| = 3.16949142e+00) ==> Suspected discontinuity encountered at r=1.30499782e+00 (|T^5| = 2.73975396e+00) ==> Suspected discontinuity encountered at r=1.31499782e+00 (|T^5| = 2.37084835e+00) ==> Suspected discontinuity encountered at r=1.32499782e+00 (|T^5| = 2.05384792e+00) ==> Suspected discontinuity encountered at r=1.33499782e+00 (|T^5| = 1.78118307e+00) ==> Suspected discontinuity encountered at r=1.34499782e+00 (|T^5| = 1.54631622e+00) ==> Suspected discontinuity encountered at r=1.35499782e+00 (|T^5| = 1.34382784e+00) ==> Suspected discontinuity encountered at r=1.36499782e+00 (|T^5| = 1.16905403e+00) ==> Suspected discontinuity encountered at r=1.37499782e+00 (|T^5| = 1.01805745e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClIr.dat") ==> Suspected discontinuity encountered at r=1.23499782e+00 (|T^5| = 1.19426311e+02) ==> Suspected discontinuity encountered at r=1.24499782e+00 (|T^5| = 1.01627170e+02) ==> Suspected discontinuity encountered at r=1.25499782e+00 (|T^5| = 8.66724655e+01) ==> Suspected discontinuity encountered at r=1.26499782e+00 (|T^5| = 7.40051446e+01) ==> Suspected discontinuity encountered at r=1.27499782e+00 (|T^5| = 6.31946948e+01) ==> Suspected discontinuity encountered at r=1.28499782e+00 (|T^5| = 5.41556106e+01) ==> Suspected discontinuity encountered at r=1.29499782e+00 (|T^5| = 4.63343345e+01) ==> Suspected discontinuity encountered at r=1.30499782e+00 (|T^5| = 3.97873401e+01) ==> Suspected discontinuity encountered at r=1.31499782e+00 (|T^5| = 3.41649070e+01) ==> Suspected discontinuity encountered at r=1.32499782e+00 (|T^5| = 2.93442493e+01) ==> Suspected discontinuity encountered at r=1.33499782e+00 (|T^5| = 2.52926430e+01) ==> Suspected discontinuity encountered at r=1.34499782e+00 (|T^5| = 2.17928777e+01) ==> Suspected discontinuity encountered at r=1.35499782e+00 (|T^5| = 1.87752013e+01) ==> Suspected discontinuity encountered at r=1.36499782e+00 (|T^5| = 1.62335168e+01) ==> Suspected discontinuity encountered at r=1.37499782e+00 (|T^5| = 1.40392836e+01) ==> Suspected discontinuity encountered at r=1.38499782e+00 (|T^5| = 1.21298989e+01) ==> Suspected discontinuity encountered at r=1.39499782e+00 (|T^5| = 1.05292580e+01) ==> Suspected discontinuity encountered at r=1.40499782e+00 (|T^5| = 9.11659868e+00) ==> Suspected discontinuity encountered at r=1.41499782e+00 (|T^5| = 7.92318294e+00) ==> Suspected discontinuity encountered at r=1.42499782e+00 (|T^5| = 6.87860301e+00) ==> Suspected discontinuity encountered at r=1.43499782e+00 (|T^5| = 5.98478674e+00) ==> Suspected discontinuity encountered at r=1.44499782e+00 (|T^5| = 5.21235370e+00) ==> Suspected discontinuity encountered at r=1.45499782e+00 (|T^5| = 4.54531089e+00) ==> Suspected discontinuity encountered at r=1.46499782e+00 (|T^5| = 3.95238819e+00) ==> Suspected discontinuity encountered at r=1.47499782e+00 (|T^5| = 3.46934287e+00) ==> Suspected discontinuity encountered at r=1.48499782e+00 (|T^5| = 3.01105553e+00) ==> Suspected discontinuity encountered at r=1.49499782e+00 (|T^5| = 2.65257203e+00) ==> Suspected discontinuity encountered at r=1.50499782e+00 (|T^5| = 2.31104487e+00) ==> Suspected discontinuity encountered at r=1.51499782e+00 (|T^5| = 2.02531337e+00) ==> Suspected discontinuity encountered at r=1.52499782e+00 (|T^5| = 1.78311127e+00) ==> Suspected discontinuity encountered at r=1.53499782e+00 (|T^5| = 1.55743011e+00) ==> Suspected discontinuity encountered at r=1.54499782e+00 (|T^5| = 1.37378014e+00) ==> Suspected discontinuity encountered at r=1.55499782e+00 (|T^5| = 1.20260399e+00) ==> Suspected discontinuity encountered at r=1.56499782e+00 (|T^5| = 1.06250020e+00) ----------------------------------------------------------------------------------------------------- DIMER Cl--K ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.04999878e+00 -1.57131830e+00 34 68 none Cutoff separation: 1.08689650e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 8.47496420e-04 ** NO ** 2nd-Deriv -5.45683980e-04 ** NO ** 3rd-Deriv 4.01062466e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.52500,10.86897] at 935 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ClK.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ClK.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClK.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClK.dat") ==> Suspected discontinuity encountered at r=1.54499939e+00 (|T^5| = 8.06203252e+00) ==> Suspected discontinuity encountered at r=1.55499939e+00 (|T^5| = 7.15749913e+00) ==> Suspected discontinuity encountered at r=1.56499939e+00 (|T^5| = 6.25585463e+00) ==> Suspected discontinuity encountered at r=1.57499939e+00 (|T^5| = 5.51598350e+00) ==> Suspected discontinuity encountered at r=1.58499939e+00 (|T^5| = 4.89397643e+00) ==> Suspected discontinuity encountered at r=1.59499939e+00 (|T^5| = 4.26821541e+00) ==> Suspected discontinuity encountered at r=1.60499939e+00 (|T^5| = 3.80229181e+00) ==> Suspected discontinuity encountered at r=1.61499939e+00 (|T^5| = 3.34984818e+00) ==> Suspected discontinuity encountered at r=1.62499939e+00 (|T^5| = 2.95412306e+00) ==> Suspected discontinuity encountered at r=1.63499939e+00 (|T^5| = 2.62747578e+00) ==> Suspected discontinuity encountered at r=1.64499939e+00 (|T^5| = 2.31647687e+00) ==> Suspected discontinuity encountered at r=1.65499939e+00 (|T^5| = 2.05077506e+00) ==> Suspected discontinuity encountered at r=1.66499939e+00 (|T^5| = 1.83306032e+00) ==> Suspected discontinuity encountered at r=1.67499939e+00 (|T^5| = 1.60657483e+00) ==> Suspected discontinuity encountered at r=1.68499939e+00 (|T^5| = 1.44554276e+00) ==> Suspected discontinuity encountered at r=1.69499939e+00 (|T^5| = 1.26271128e+00) ==> Suspected discontinuity encountered at r=1.70499939e+00 (|T^5| = 1.15600080e+00) ==> Suspected discontinuity encountered at r=1.71499939e+00 (|T^5| = 1.00001152e+00) ----------------------------------------------------------------------------------------------------- DIMER Cl--Kr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.18000089e+00 -2.78447240e-01 31 62 none Cutoff separation: 7.76863500e+00 -2.52476696e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -2.52476696e-13 yes 1st-Deriv 2.10118012e-04 ** NO ** 2nd-Deriv -1.89249488e-04 ** NO ** 3rd-Deriv 1.94753036e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.09000,7.76863] at 668 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ClKr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ClKr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClKr.dat") ==> Suspected discontinuity encountered at r=1.11000044e+00 (|T^5| = 1.09105948e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClKr.dat") ==> Suspected discontinuity encountered at r=1.11000044e+00 (|T^5| = 1.86104078e+01) ==> Suspected discontinuity encountered at r=1.12000044e+00 (|T^5| = 1.55645965e+01) ==> Suspected discontinuity encountered at r=1.13000044e+00 (|T^5| = 1.30358907e+01) ==> Suspected discontinuity encountered at r=1.14000044e+00 (|T^5| = 1.09411357e+01) ==> Suspected discontinuity encountered at r=1.15000044e+00 (|T^5| = 9.18841970e+00) ==> Suspected discontinuity encountered at r=1.16000044e+00 (|T^5| = 7.73281265e+00) ==> Suspected discontinuity encountered at r=1.17000044e+00 (|T^5| = 6.52076685e+00) ==> Suspected discontinuity encountered at r=1.18000044e+00 (|T^5| = 5.49786027e+00) ==> Suspected discontinuity encountered at r=1.19000044e+00 (|T^5| = 4.65014717e+00) ==> Suspected discontinuity encountered at r=1.20000044e+00 (|T^5| = 3.93492762e+00) ==> Suspected discontinuity encountered at r=1.21000044e+00 (|T^5| = 3.33370137e+00) ==> Suspected discontinuity encountered at r=1.22000044e+00 (|T^5| = 2.83138010e+00) ==> Suspected discontinuity encountered at r=1.23000044e+00 (|T^5| = 2.40383668e+00) ==> Suspected discontinuity encountered at r=1.24000044e+00 (|T^5| = 2.04739929e+00) ==> Suspected discontinuity encountered at r=1.25000044e+00 (|T^5| = 1.74293450e+00) ==> Suspected discontinuity encountered at r=1.26000044e+00 (|T^5| = 1.48800026e+00) ==> Suspected discontinuity encountered at r=1.27000044e+00 (|T^5| = 1.27034971e+00) ==> Suspected discontinuity encountered at r=1.28000044e+00 (|T^5| = 1.08645601e+00) ----------------------------------------------------------------------------------------------------- DIMER Cl--La ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.08999771e+00 -3.34433553e+00 34 68 none Cutoff separation: 1.10115150e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.78042022e-03 ** NO ** 2nd-Deriv -1.13135550e-03 ** NO ** 3rd-Deriv 8.21156105e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.54500,11.01152] at 947 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ClLa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ClLa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClLa.dat") ==> Suspected discontinuity encountered at r=1.56499885e+00 (|T^5| = 1.28881826e+00) ==> Suspected discontinuity encountered at r=1.57499885e+00 (|T^5| = 1.14236961e+00) ==> Suspected discontinuity encountered at r=1.58499885e+00 (|T^5| = 1.01314527e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClLa.dat") ==> Suspected discontinuity encountered at r=1.56499885e+00 (|T^5| = 1.56696045e+01) ==> Suspected discontinuity encountered at r=1.57499885e+00 (|T^5| = 1.37072668e+01) ==> Suspected discontinuity encountered at r=1.58499885e+00 (|T^5| = 1.21499431e+01) ==> Suspected discontinuity encountered at r=1.59499885e+00 (|T^5| = 1.06373660e+01) ==> Suspected discontinuity encountered at r=1.60499885e+00 (|T^5| = 9.48691125e+00) ==> Suspected discontinuity encountered at r=1.61499885e+00 (|T^5| = 8.29923630e+00) ==> Suspected discontinuity encountered at r=1.62499885e+00 (|T^5| = 7.38743326e+00) ==> Suspected discontinuity encountered at r=1.63499885e+00 (|T^5| = 6.49725644e+00) ==> Suspected discontinuity encountered at r=1.64499885e+00 (|T^5| = 5.80840468e+00) ==> Suspected discontinuity encountered at r=1.65499885e+00 (|T^5| = 5.07973756e+00) ==> Suspected discontinuity encountered at r=1.66499885e+00 (|T^5| = 4.56052326e+00) ==> Suspected discontinuity encountered at r=1.67499885e+00 (|T^5| = 4.01382400e+00) ==> Suspected discontinuity encountered at r=1.68499885e+00 (|T^5| = 3.57534835e+00) ==> Suspected discontinuity encountered at r=1.69499885e+00 (|T^5| = 3.16633568e+00) ==> Suspected discontinuity encountered at r=1.70499885e+00 (|T^5| = 2.86618466e+00) ==> Suspected discontinuity encountered at r=1.71499885e+00 (|T^5| = 2.48313234e+00) ==> Suspected discontinuity encountered at r=1.72499885e+00 (|T^5| = 2.22675388e+00) ==> Suspected discontinuity encountered at r=1.73499885e+00 (|T^5| = 2.01162315e+00) ==> Suspected discontinuity encountered at r=1.74499885e+00 (|T^5| = 1.77241378e+00) ==> Suspected discontinuity encountered at r=1.75499885e+00 (|T^5| = 1.59163824e+00) ==> Suspected discontinuity encountered at r=1.76499885e+00 (|T^5| = 1.41164928e+00) ==> Suspected discontinuity encountered at r=1.77499885e+00 (|T^5| = 1.27154156e+00) ==> Suspected discontinuity encountered at r=1.78499885e+00 (|T^5| = 1.12601978e+00) ==> Suspected discontinuity encountered at r=1.79499885e+00 (|T^5| = 1.01163830e+00) ----------------------------------------------------------------------------------------------------- DIMER Cl--Li ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.29999770e+00 -2.16722621e+00 32 64 none Cutoff separation: 8.19626500e+00 -6.42020595e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -6.42020595e-12 yes 1st-Deriv 1.55006556e-03 ** NO ** 2nd-Deriv -1.32327536e-03 ** NO ** 3rd-Deriv 1.29070945e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.15000,8.19626] at 705 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ClLi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ClLi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClLi.dat") ==> Suspected discontinuity encountered at r=1.16999885e+00 (|T^5| = 5.96347672e+00) ==> Suspected discontinuity encountered at r=1.17999885e+00 (|T^5| = 5.07579777e+00) ==> Suspected discontinuity encountered at r=1.18999885e+00 (|T^5| = 4.32618041e+00) ==> Suspected discontinuity encountered at r=1.19999885e+00 (|T^5| = 3.69212997e+00) ==> Suspected discontinuity encountered at r=1.20999885e+00 (|T^5| = 3.15514990e+00) ==> Suspected discontinuity encountered at r=1.21999885e+00 (|T^5| = 2.69973937e+00) ==> Suspected discontinuity encountered at r=1.22999885e+00 (|T^5| = 2.31299555e+00) ==> Suspected discontinuity encountered at r=1.23999885e+00 (|T^5| = 1.98410771e+00) ==> Suspected discontinuity encountered at r=1.24999885e+00 (|T^5| = 1.70408627e+00) ==> Suspected discontinuity encountered at r=1.25999885e+00 (|T^5| = 1.46534057e+00) ==> Suspected discontinuity encountered at r=1.26999885e+00 (|T^5| = 1.26154941e+00) ==> Suspected discontinuity encountered at r=1.27999885e+00 (|T^5| = 1.08736231e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClLi.dat") ==> Suspected discontinuity encountered at r=1.16999885e+00 (|T^5| = 9.64867353e+01) ==> Suspected discontinuity encountered at r=1.17999885e+00 (|T^5| = 8.14982480e+01) ==> Suspected discontinuity encountered at r=1.18999885e+00 (|T^5| = 6.88276612e+01) ==> Suspected discontinuity encountered at r=1.19999885e+00 (|T^5| = 5.82668821e+01) ==> Suspected discontinuity encountered at r=1.20999885e+00 (|T^5| = 4.93943729e+01) ==> Suspected discontinuity encountered at r=1.21999885e+00 (|T^5| = 4.19140371e+01) ==> Suspected discontinuity encountered at r=1.22999885e+00 (|T^5| = 3.56112038e+01) ==> Suspected discontinuity encountered at r=1.23999885e+00 (|T^5| = 3.03173944e+01) ==> Suspected discontinuity encountered at r=1.24999885e+00 (|T^5| = 2.58134255e+01) ==> Suspected discontinuity encountered at r=1.25999885e+00 (|T^5| = 2.20418267e+01) ==> Suspected discontinuity encountered at r=1.26999885e+00 (|T^5| = 1.88068450e+01) ==> Suspected discontinuity encountered at r=1.27999885e+00 (|T^5| = 1.61102405e+01) ==> Suspected discontinuity encountered at r=1.28999885e+00 (|T^5| = 1.37612664e+01) ==> Suspected discontinuity encountered at r=1.29999885e+00 (|T^5| = 1.18262506e+01) ==> Suspected discontinuity encountered at r=1.30999885e+00 (|T^5| = 1.01385567e+01) ==> Suspected discontinuity encountered at r=1.31999885e+00 (|T^5| = 8.71154190e+00) ==> Suspected discontinuity encountered at r=1.32999885e+00 (|T^5| = 7.49630335e+00) ==> Suspected discontinuity encountered at r=1.33999885e+00 (|T^5| = 6.45503095e+00) ==> Suspected discontinuity encountered at r=1.34999885e+00 (|T^5| = 5.56523693e+00) ==> Suspected discontinuity encountered at r=1.35999885e+00 (|T^5| = 4.80751376e+00) ==> Suspected discontinuity encountered at r=1.36999885e+00 (|T^5| = 4.14615738e+00) ==> Suspected discontinuity encountered at r=1.37999885e+00 (|T^5| = 3.59456793e+00) ==> Suspected discontinuity encountered at r=1.38999885e+00 (|T^5| = 3.10788952e+00) ==> Suspected discontinuity encountered at r=1.39999885e+00 (|T^5| = 2.69192423e+00) ==> Suspected discontinuity encountered at r=1.40999885e+00 (|T^5| = 2.34129614e+00) ==> Suspected discontinuity encountered at r=1.41999885e+00 (|T^5| = 2.02891465e+00) ==> Suspected discontinuity encountered at r=1.42999885e+00 (|T^5| = 1.76592681e+00) ==> Suspected discontinuity encountered at r=1.43999885e+00 (|T^5| = 1.53560989e+00) ==> Suspected discontinuity encountered at r=1.44999885e+00 (|T^5| = 1.33804281e+00) ==> Suspected discontinuity encountered at r=1.45999885e+00 (|T^5| = 1.16656887e+00) ==> Suspected discontinuity encountered at r=1.46999885e+00 (|T^5| = 1.01843505e+00) ----------------------------------------------------------------------------------------------------- DIMER Cl--Lr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.62999593e+00 -2.40237499e+00 32 64 none Cutoff separation: 9.37226500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.50263148e-03 ** NO ** 2nd-Deriv -1.12191692e-03 ** NO ** 3rd-Deriv 9.56505853e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.31500,9.37227] at 806 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ClLr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ClLr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClLr.dat") ==> Suspected discontinuity encountered at r=1.33499797e+00 (|T^5| = 2.71728974e+00) ==> Suspected discontinuity encountered at r=1.34499797e+00 (|T^5| = 2.35897642e+00) ==> Suspected discontinuity encountered at r=1.35499797e+00 (|T^5| = 2.05017750e+00) ==> Suspected discontinuity encountered at r=1.36499797e+00 (|T^5| = 1.78355913e+00) ==> Suspected discontinuity encountered at r=1.37499797e+00 (|T^5| = 1.55322383e+00) ==> Suspected discontinuity encountered at r=1.38499797e+00 (|T^5| = 1.35395491e+00) ==> Suspected discontinuity encountered at r=1.39499797e+00 (|T^5| = 1.18144862e+00) ==> Suspected discontinuity encountered at r=1.40499797e+00 (|T^5| = 1.03188177e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClLr.dat") ==> Suspected discontinuity encountered at r=1.33499797e+00 (|T^5| = 3.86091992e+01) ==> Suspected discontinuity encountered at r=1.34499797e+00 (|T^5| = 3.32027692e+01) ==> Suspected discontinuity encountered at r=1.35499797e+00 (|T^5| = 2.86596349e+01) ==> Suspected discontinuity encountered at r=1.36499797e+00 (|T^5| = 2.47631869e+01) ==> Suspected discontinuity encountered at r=1.37499797e+00 (|T^5| = 2.14079772e+01) ==> Suspected discontinuity encountered at r=1.38499797e+00 (|T^5| = 1.85007056e+01) ==> Suspected discontinuity encountered at r=1.39499797e+00 (|T^5| = 1.60745190e+01) ==> Suspected discontinuity encountered at r=1.40499797e+00 (|T^5| = 1.38999298e+01) ==> Suspected discontinuity encountered at r=1.41499797e+00 (|T^5| = 1.20743253e+01) ==> Suspected discontinuity encountered at r=1.42499797e+00 (|T^5| = 1.05172375e+01) ==> Suspected discontinuity encountered at r=1.43499797e+00 (|T^5| = 9.11261113e+00) ==> Suspected discontinuity encountered at r=1.44499797e+00 (|T^5| = 7.96419875e+00) ==> Suspected discontinuity encountered at r=1.45499797e+00 (|T^5| = 6.91747585e+00) ==> Suspected discontinuity encountered at r=1.46499797e+00 (|T^5| = 6.05313947e+00) ==> Suspected discontinuity encountered at r=1.47499797e+00 (|T^5| = 5.26969787e+00) ==> Suspected discontinuity encountered at r=1.48499797e+00 (|T^5| = 4.61359654e+00) ==> Suspected discontinuity encountered at r=1.49499797e+00 (|T^5| = 4.03612791e+00) ==> Suspected discontinuity encountered at r=1.50499797e+00 (|T^5| = 3.52734624e+00) ==> Suspected discontinuity encountered at r=1.51499797e+00 (|T^5| = 3.09780326e+00) ==> Suspected discontinuity encountered at r=1.52499797e+00 (|T^5| = 2.71183076e+00) ==> Suspected discontinuity encountered at r=1.53499797e+00 (|T^5| = 2.38070790e+00) ==> Suspected discontinuity encountered at r=1.54499797e+00 (|T^5| = 2.09622250e+00) ==> Suspected discontinuity encountered at r=1.55499797e+00 (|T^5| = 1.83585149e+00) ==> Suspected discontinuity encountered at r=1.56499797e+00 (|T^5| = 1.62112164e+00) ==> Suspected discontinuity encountered at r=1.57499797e+00 (|T^5| = 1.42699625e+00) ==> Suspected discontinuity encountered at r=1.58499797e+00 (|T^5| = 1.25228242e+00) ==> Suspected discontinuity encountered at r=1.59499797e+00 (|T^5| = 1.11172761e+00) ----------------------------------------------------------------------------------------------------- DIMER Cl--Lu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.88999742e+00 -2.53232553e+00 34 68 none Cutoff separation: 1.02987650e+01 -2.74844687e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -2.74844687e-12 yes 1st-Deriv 1.44145665e-03 ** NO ** 2nd-Deriv -9.79337949e-04 ** NO ** 3rd-Deriv 7.60224191e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.44500,10.29876] at 886 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ClLu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ClLu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClLu.dat") ==> Suspected discontinuity encountered at r=1.46499871e+00 (|T^5| = 1.52738085e+00) ==> Suspected discontinuity encountered at r=1.47499871e+00 (|T^5| = 1.34268521e+00) ==> Suspected discontinuity encountered at r=1.48499871e+00 (|T^5| = 1.18129356e+00) ==> Suspected discontinuity encountered at r=1.49499871e+00 (|T^5| = 1.04026185e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClLu.dat") ==> Suspected discontinuity encountered at r=1.46499871e+00 (|T^5| = 1.97669843e+01) ==> Suspected discontinuity encountered at r=1.47499871e+00 (|T^5| = 1.72161128e+01) ==> Suspected discontinuity encountered at r=1.48499871e+00 (|T^5| = 1.50956840e+01) ==> Suspected discontinuity encountered at r=1.49499871e+00 (|T^5| = 1.31966382e+01) ==> Suspected discontinuity encountered at r=1.50499871e+00 (|T^5| = 1.15179579e+01) ==> Suspected discontinuity encountered at r=1.51499871e+00 (|T^5| = 1.01293927e+01) ==> Suspected discontinuity encountered at r=1.52499871e+00 (|T^5| = 8.87623308e+00) ==> Suspected discontinuity encountered at r=1.53499871e+00 (|T^5| = 7.77108239e+00) ==> Suspected discontinuity encountered at r=1.54499871e+00 (|T^5| = 6.85639971e+00) ==> Suspected discontinuity encountered at r=1.55499871e+00 (|T^5| = 6.01119154e+00) ==> Suspected discontinuity encountered at r=1.56499871e+00 (|T^5| = 5.27914518e+00) ==> Suspected discontinuity encountered at r=1.57499871e+00 (|T^5| = 4.68630690e+00) ==> Suspected discontinuity encountered at r=1.58499871e+00 (|T^5| = 4.08519977e+00) ==> Suspected discontinuity encountered at r=1.59499871e+00 (|T^5| = 3.63756941e+00) ==> Suspected discontinuity encountered at r=1.60499871e+00 (|T^5| = 3.19427124e+00) ==> Suspected discontinuity encountered at r=1.61499871e+00 (|T^5| = 2.82686953e+00) ==> Suspected discontinuity encountered at r=1.62499871e+00 (|T^5| = 2.49743860e+00) ==> Suspected discontinuity encountered at r=1.63499871e+00 (|T^5| = 2.21412009e+00) ==> Suspected discontinuity encountered at r=1.64499871e+00 (|T^5| = 1.95644427e+00) ==> Suspected discontinuity encountered at r=1.65499871e+00 (|T^5| = 1.73185887e+00) ==> Suspected discontinuity encountered at r=1.66499871e+00 (|T^5| = 1.54009675e+00) ==> Suspected discontinuity encountered at r=1.67499871e+00 (|T^5| = 1.36641624e+00) ==> Suspected discontinuity encountered at r=1.68499871e+00 (|T^5| = 1.21111685e+00) ==> Suspected discontinuity encountered at r=1.69499871e+00 (|T^5| = 1.06691823e+00) ==> Suspected discontinuity encountered at r=1.02649987e+01 (|T^5| = 2.28346528e+00) ----------------------------------------------------------------------------------------------------- DIMER Cl--Lv ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.77000062e+00 -2.76578264e+00 32 64 none Cutoff separation: 9.87116499e+00 -9.58356354e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -9.58356354e-12 yes 1st-Deriv 1.64252398e-03 ** NO ** 2nd-Deriv -1.16428542e-03 ** NO ** 3rd-Deriv 9.42942702e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.38500,9.87116] at 849 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ClLv.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ClLv.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClLv.dat") ==> Suspected discontinuity encountered at r=1.40500031e+00 (|T^5| = 2.21425671e+00) ==> Suspected discontinuity encountered at r=1.41500031e+00 (|T^5| = 1.93588191e+00) ==> Suspected discontinuity encountered at r=1.42500031e+00 (|T^5| = 1.69404423e+00) ==> Suspected discontinuity encountered at r=1.43500031e+00 (|T^5| = 1.48382818e+00) ==> Suspected discontinuity encountered at r=1.44500031e+00 (|T^5| = 1.30090363e+00) ==> Suspected discontinuity encountered at r=1.45500031e+00 (|T^5| = 1.14151014e+00) ==> Suspected discontinuity encountered at r=1.46500031e+00 (|T^5| = 1.00258664e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClLv.dat") ==> Suspected discontinuity encountered at r=1.40500031e+00 (|T^5| = 2.99127575e+01) ==> Suspected discontinuity encountered at r=1.41500031e+00 (|T^5| = 2.58845075e+01) ==> Suspected discontinuity encountered at r=1.42500031e+00 (|T^5| = 2.25292886e+01) ==> Suspected discontinuity encountered at r=1.43500031e+00 (|T^5| = 1.96074083e+01) ==> Suspected discontinuity encountered at r=1.44500031e+00 (|T^5| = 1.70448100e+01) ==> Suspected discontinuity encountered at r=1.45500031e+00 (|T^5| = 1.48781959e+01) ==> Suspected discontinuity encountered at r=1.46500031e+00 (|T^5| = 1.29446639e+01) ==> Suspected discontinuity encountered at r=1.47500031e+00 (|T^5| = 1.13541630e+01) ==> Suspected discontinuity encountered at r=1.48500031e+00 (|T^5| = 9.87725642e+00) ==> Suspected discontinuity encountered at r=1.49500031e+00 (|T^5| = 8.65613831e+00) ==> Suspected discontinuity encountered at r=1.50500031e+00 (|T^5| = 7.58032063e+00) ==> Suspected discontinuity encountered at r=1.51500031e+00 (|T^5| = 6.64421296e+00) ==> Suspected discontinuity encountered at r=1.52500031e+00 (|T^5| = 5.81574372e+00) ==> Suspected discontinuity encountered at r=1.53500031e+00 (|T^5| = 5.11807726e+00) ==> Suspected discontinuity encountered at r=1.54500031e+00 (|T^5| = 4.48301581e+00) ==> Suspected discontinuity encountered at r=1.55500031e+00 (|T^5| = 3.95907844e+00) ==> Suspected discontinuity encountered at r=1.56500031e+00 (|T^5| = 3.46182458e+00) ==> Suspected discontinuity encountered at r=1.57500031e+00 (|T^5| = 3.07069301e+00) ==> Suspected discontinuity encountered at r=1.58500031e+00 (|T^5| = 2.68891391e+00) ==> Suspected discontinuity encountered at r=1.59500031e+00 (|T^5| = 2.38236167e+00) ==> Suspected discontinuity encountered at r=1.60500031e+00 (|T^5| = 2.09914493e+00) ==> Suspected discontinuity encountered at r=1.61500031e+00 (|T^5| = 1.85375095e+00) ==> Suspected discontinuity encountered at r=1.62500031e+00 (|T^5| = 1.64401132e+00) ==> Suspected discontinuity encountered at r=1.63500031e+00 (|T^5| = 1.44372708e+00) ==> Suspected discontinuity encountered at r=1.64500031e+00 (|T^5| = 1.29526193e+00) ==> Suspected discontinuity encountered at r=1.65500031e+00 (|T^5| = 1.12765295e+00) ==> Suspected discontinuity encountered at r=1.66500031e+00 (|T^5| = 1.01740780e+00) ----------------------------------------------------------------------------------------------------- DIMER Cl--Mc ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.63999707e+00 -2.89409684e+00 32 64 none Cutoff separation: 9.40786499e+00 -1.06242766e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.06242766e-11 yes 1st-Deriv 1.80338953e-03 ** NO ** 2nd-Deriv -1.34126507e-03 ** NO ** 3rd-Deriv 1.13977148e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.32000,9.40786] at 809 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ClMc.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ClMc.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClMc.dat") ==> Suspected discontinuity encountered at r=1.33999853e+00 (|T^5| = 3.19175009e+00) ==> Suspected discontinuity encountered at r=1.34999853e+00 (|T^5| = 2.77241391e+00) ==> Suspected discontinuity encountered at r=1.35999853e+00 (|T^5| = 2.41071484e+00) ==> Suspected discontinuity encountered at r=1.36999853e+00 (|T^5| = 2.09827522e+00) ==> Suspected discontinuity encountered at r=1.37999853e+00 (|T^5| = 1.82822684e+00) ==> Suspected discontinuity encountered at r=1.38999853e+00 (|T^5| = 1.59444820e+00) ==> Suspected discontinuity encountered at r=1.39999853e+00 (|T^5| = 1.39198225e+00) ==> Suspected discontinuity encountered at r=1.40999853e+00 (|T^5| = 1.21635473e+00) ==> Suspected discontinuity encountered at r=1.41999853e+00 (|T^5| = 1.06391190e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClMc.dat") ==> Suspected discontinuity encountered at r=1.33999853e+00 (|T^5| = 4.51374678e+01) ==> Suspected discontinuity encountered at r=1.34999853e+00 (|T^5| = 3.89012433e+01) ==> Suspected discontinuity encountered at r=1.35999853e+00 (|T^5| = 3.35640081e+01) ==> Suspected discontinuity encountered at r=1.36999853e+00 (|T^5| = 2.90333359e+01) ==> Suspected discontinuity encountered at r=1.37999853e+00 (|T^5| = 2.51051078e+01) ==> Suspected discontinuity encountered at r=1.38999853e+00 (|T^5| = 2.17140611e+01) ==> Suspected discontinuity encountered at r=1.39999853e+00 (|T^5| = 1.88568836e+01) ==> Suspected discontinuity encountered at r=1.40999853e+00 (|T^5| = 1.63355533e+01) ==> Suspected discontinuity encountered at r=1.41999853e+00 (|T^5| = 1.42049775e+01) ==> Suspected discontinuity encountered at r=1.42999853e+00 (|T^5| = 1.23304492e+01) ==> Suspected discontinuity encountered at r=1.43999853e+00 (|T^5| = 1.07628304e+01) ==> Suspected discontinuity encountered at r=1.44999853e+00 (|T^5| = 9.33178072e+00) ==> Suspected discontinuity encountered at r=1.45999853e+00 (|T^5| = 8.17270788e+00) ==> Suspected discontinuity encountered at r=1.46999853e+00 (|T^5| = 7.11618264e+00) ==> Suspected discontinuity encountered at r=1.47999853e+00 (|T^5| = 6.22138914e+00) ==> Suspected discontinuity encountered at r=1.48999853e+00 (|T^5| = 5.42915250e+00) ==> Suspected discontinuity encountered at r=1.49999853e+00 (|T^5| = 4.76849463e+00) ==> Suspected discontinuity encountered at r=1.50999853e+00 (|T^5| = 4.16102569e+00) ==> Suspected discontinuity encountered at r=1.51999853e+00 (|T^5| = 3.65376942e+00) ==> Suspected discontinuity encountered at r=1.52999853e+00 (|T^5| = 3.20422624e+00) ==> Suspected discontinuity encountered at r=1.53999853e+00 (|T^5| = 2.82461323e+00) ==> Suspected discontinuity encountered at r=1.54999853e+00 (|T^5| = 2.45532414e+00) ==> Suspected discontinuity encountered at r=1.55999853e+00 (|T^5| = 2.19223945e+00) ==> Suspected discontinuity encountered at r=1.56999853e+00 (|T^5| = 1.90797378e+00) ==> Suspected discontinuity encountered at r=1.57999853e+00 (|T^5| = 1.68735454e+00) ==> Suspected discontinuity encountered at r=1.58999853e+00 (|T^5| = 1.48957062e+00) ==> Suspected discontinuity encountered at r=1.59999853e+00 (|T^5| = 1.31343721e+00) ==> Suspected discontinuity encountered at r=1.60999853e+00 (|T^5| = 1.15662514e+00) ==> Suspected discontinuity encountered at r=1.61999853e+00 (|T^5| = 1.02610975e+00) ----------------------------------------------------------------------------------------------------- DIMER Cl--Md ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.74999835e+00 -1.44865399e+00 32 64 none Cutoff separation: 9.79986500e+00 -2.17402420e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -2.17402420e-12 yes 1st-Deriv 8.66586599e-04 ** NO ** 2nd-Deriv -6.18739757e-04 ** NO ** 3rd-Deriv 5.04756793e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.37500,9.79986] at 843 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ClMd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ClMd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClMd.dat") ==> Suspected discontinuity encountered at r=1.39499917e+00 (|T^5| = 1.21722784e+00) ==> Suspected discontinuity encountered at r=1.40499917e+00 (|T^5| = 1.06316566e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClMd.dat") ==> Suspected discontinuity encountered at r=1.39499917e+00 (|T^5| = 1.65167764e+01) ==> Suspected discontinuity encountered at r=1.40499917e+00 (|T^5| = 1.43534027e+01) ==> Suspected discontinuity encountered at r=1.41499917e+00 (|T^5| = 1.24331193e+01) ==> Suspected discontinuity encountered at r=1.42499917e+00 (|T^5| = 1.08276975e+01) ==> Suspected discontinuity encountered at r=1.43499917e+00 (|T^5| = 9.38751623e+00) ==> Suspected discontinuity encountered at r=1.44499917e+00 (|T^5| = 8.21270367e+00) ==> Suspected discontinuity encountered at r=1.45499917e+00 (|T^5| = 7.12248316e+00) ==> Suspected discontinuity encountered at r=1.46499917e+00 (|T^5| = 6.23499169e+00) ==> Suspected discontinuity encountered at r=1.47499917e+00 (|T^5| = 5.43355638e+00) ==> Suspected discontinuity encountered at r=1.48499917e+00 (|T^5| = 4.74983941e+00) ==> Suspected discontinuity encountered at r=1.49499917e+00 (|T^5| = 4.15871157e+00) ==> Suspected discontinuity encountered at r=1.50499917e+00 (|T^5| = 3.63827140e+00) ==> Suspected discontinuity encountered at r=1.51499917e+00 (|T^5| = 3.18365589e+00) ==> Suspected discontinuity encountered at r=1.52499917e+00 (|T^5| = 2.80359648e+00) ==> Suspected discontinuity encountered at r=1.53499917e+00 (|T^5| = 2.44486144e+00) ==> Suspected discontinuity encountered at r=1.54499917e+00 (|T^5| = 2.16632499e+00) ==> Suspected discontinuity encountered at r=1.55499917e+00 (|T^5| = 1.88663552e+00) ==> Suspected discontinuity encountered at r=1.56499917e+00 (|T^5| = 1.67380346e+00) ==> Suspected discontinuity encountered at r=1.57499917e+00 (|T^5| = 1.46804964e+00) ==> Suspected discontinuity encountered at r=1.58499917e+00 (|T^5| = 1.29099104e+00) ==> Suspected discontinuity encountered at r=1.59499917e+00 (|T^5| = 1.14775724e+00) ==> Suspected discontinuity encountered at r=1.60499917e+00 (|T^5| = 1.00484783e+00) ----------------------------------------------------------------------------------------------------- DIMER Cl--Mg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.42999564e+00 -5.92961378e-01 33 66 none Cutoff separation: 8.65951500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 4.01418760e-04 ** NO ** 2nd-Deriv -3.24360133e-04 ** NO ** 3rd-Deriv 2.99389556e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.21500,8.65952] at 745 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ClMg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ClMg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClMg.dat") ==> Suspected discontinuity encountered at r=1.23499782e+00 (|T^5| = 1.13400840e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClMg.dat") ==> Suspected discontinuity encountered at r=1.23499782e+00 (|T^5| = 1.73985317e+01) ==> Suspected discontinuity encountered at r=1.24499782e+00 (|T^5| = 1.48031691e+01) ==> Suspected discontinuity encountered at r=1.25499782e+00 (|T^5| = 1.26273147e+01) ==> Suspected discontinuity encountered at r=1.26499782e+00 (|T^5| = 1.07790871e+01) ==> Suspected discontinuity encountered at r=1.27499782e+00 (|T^5| = 9.20754329e+00) ==> Suspected discontinuity encountered at r=1.28499782e+00 (|T^5| = 7.88741641e+00) ==> Suspected discontinuity encountered at r=1.29499782e+00 (|T^5| = 6.75107135e+00) ==> Suspected discontinuity encountered at r=1.30499782e+00 (|T^5| = 5.79533007e+00) ==> Suspected discontinuity encountered at r=1.31499782e+00 (|T^5| = 4.97734724e+00) ==> Suspected discontinuity encountered at r=1.32499782e+00 (|T^5| = 4.27398221e+00) ==> Suspected discontinuity encountered at r=1.33499782e+00 (|T^5| = 3.68526159e+00) ==> Suspected discontinuity encountered at r=1.34499782e+00 (|T^5| = 3.17452604e+00) ==> Suspected discontinuity encountered at r=1.35499782e+00 (|T^5| = 2.73465683e+00) ==> Suspected discontinuity encountered at r=1.36499782e+00 (|T^5| = 2.36526597e+00) ==> Suspected discontinuity encountered at r=1.37499782e+00 (|T^5| = 2.04477985e+00) ==> Suspected discontinuity encountered at r=1.38499782e+00 (|T^5| = 1.76744065e+00) ==> Suspected discontinuity encountered at r=1.39499782e+00 (|T^5| = 1.53341229e+00) ==> Suspected discontinuity encountered at r=1.40499782e+00 (|T^5| = 1.32837491e+00) ==> Suspected discontinuity encountered at r=1.41499782e+00 (|T^5| = 1.15406353e+00) ==> Suspected discontinuity encountered at r=1.42499782e+00 (|T^5| = 1.00211968e+00) ----------------------------------------------------------------------------------------------------- DIMER Cl--Mn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.40999898e+00 -1.63835798e+00 33 66 none Cutoff separation: 8.58826000e+00 -3.11018377e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -3.11018377e-12 yes 1st-Deriv 1.11832239e-03 ** NO ** 2nd-Deriv -9.11125046e-04 ** NO ** 3rd-Deriv 8.48139030e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.20500,8.58826] at 739 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ClMn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ClMn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClMn.dat") ==> Suspected discontinuity encountered at r=1.22499949e+00 (|T^5| = 3.30961484e+00) ==> Suspected discontinuity encountered at r=1.23499949e+00 (|T^5| = 2.83729923e+00) ==> Suspected discontinuity encountered at r=1.24499949e+00 (|T^5| = 2.43541172e+00) ==> Suspected discontinuity encountered at r=1.25499949e+00 (|T^5| = 2.09300045e+00) ==> Suspected discontinuity encountered at r=1.26499949e+00 (|T^5| = 1.80084423e+00) ==> Suspected discontinuity encountered at r=1.27499949e+00 (|T^5| = 1.55135604e+00) ==> Suspected discontinuity encountered at r=1.28499949e+00 (|T^5| = 1.33792992e+00) ==> Suspected discontinuity encountered at r=1.29499949e+00 (|T^5| = 1.15520387e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClMn.dat") ==> Suspected discontinuity encountered at r=1.22499949e+00 (|T^5| = 5.11756286e+01) ==> Suspected discontinuity encountered at r=1.23499949e+00 (|T^5| = 4.35140350e+01) ==> Suspected discontinuity encountered at r=1.24499949e+00 (|T^5| = 3.70415897e+01) ==> Suspected discontinuity encountered at r=1.25499949e+00 (|T^5| = 3.15981801e+01) ==> Suspected discontinuity encountered at r=1.26499949e+00 (|T^5| = 2.69573021e+01) ==> Suspected discontinuity encountered at r=1.27499949e+00 (|T^5| = 2.30558558e+01) ==> Suspected discontinuity encountered at r=1.28499949e+00 (|T^5| = 1.97222493e+01) ==> Suspected discontinuity encountered at r=1.29499949e+00 (|T^5| = 1.68928783e+01) ==> Suspected discontinuity encountered at r=1.30499949e+00 (|T^5| = 1.45013770e+01) ==> Suspected discontinuity encountered at r=1.31499949e+00 (|T^5| = 1.24497519e+01) ==> Suspected discontinuity encountered at r=1.32499949e+00 (|T^5| = 1.07024528e+01) ==> Suspected discontinuity encountered at r=1.33499949e+00 (|T^5| = 9.21413408e+00) ==> Suspected discontinuity encountered at r=1.34499949e+00 (|T^5| = 7.93822300e+00) ==> Suspected discontinuity encountered at r=1.35499949e+00 (|T^5| = 6.85065893e+00) ==> Suspected discontinuity encountered at r=1.36499949e+00 (|T^5| = 5.91674163e+00) ==> Suspected discontinuity encountered at r=1.37499949e+00 (|T^5| = 5.10814886e+00) ==> Suspected discontinuity encountered at r=1.38499949e+00 (|T^5| = 4.43228671e+00) ==> Suspected discontinuity encountered at r=1.39499949e+00 (|T^5| = 3.82991497e+00) ==> Suspected discontinuity encountered at r=1.40499949e+00 (|T^5| = 3.32569042e+00) ==> Suspected discontinuity encountered at r=1.41499949e+00 (|T^5| = 2.88575298e+00) ==> Suspected discontinuity encountered at r=1.42499949e+00 (|T^5| = 2.51094516e+00) ==> Suspected discontinuity encountered at r=1.43499949e+00 (|T^5| = 2.17744341e+00) ==> Suspected discontinuity encountered at r=1.44499949e+00 (|T^5| = 1.90167905e+00) ==> Suspected discontinuity encountered at r=1.45499949e+00 (|T^5| = 1.65518640e+00) ==> Suspected discontinuity encountered at r=1.46499949e+00 (|T^5| = 1.44273598e+00) ==> Suspected discontinuity encountered at r=1.47499949e+00 (|T^5| = 1.26126742e+00) ==> Suspected discontinuity encountered at r=1.48499949e+00 (|T^5| = 1.10131956e+00) ==> Suspected discontinuity encountered at r=8.55499949e+00 (|T^5| = 6.90246773e+00) ----------------------------------------------------------------------------------------------------- DIMER Cl--Mo ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.55999919e+00 -4.47476004e+00 32 64 none Cutoff separation: 9.12281500e+00 -7.37640591e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -7.37640591e-12 yes 1st-Deriv 2.87541147e-03 ** NO ** 2nd-Deriv -2.20539956e-03 ** NO ** 3rd-Deriv 1.93264752e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.28000,9.12281] at 785 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ClMo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ClMo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClMo.dat") ==> Suspected discontinuity encountered at r=1.29999960e+00 (|T^5| = 6.05567766e+00) ==> Suspected discontinuity encountered at r=1.30999960e+00 (|T^5| = 5.23737981e+00) ==> Suspected discontinuity encountered at r=1.31999960e+00 (|T^5| = 4.53484790e+00) ==> Suspected discontinuity encountered at r=1.32999960e+00 (|T^5| = 3.93068088e+00) ==> Suspected discontinuity encountered at r=1.33999960e+00 (|T^5| = 3.41065030e+00) ==> Suspected discontinuity encountered at r=1.34999960e+00 (|T^5| = 2.96258168e+00) ==> Suspected discontinuity encountered at r=1.35999960e+00 (|T^5| = 2.57598337e+00) ==> Suspected discontinuity encountered at r=1.36999960e+00 (|T^5| = 2.24216698e+00) ==> Suspected discontinuity encountered at r=1.37999960e+00 (|T^5| = 1.95352610e+00) ==> Suspected discontinuity encountered at r=1.38999960e+00 (|T^5| = 1.70376067e+00) ==> Suspected discontinuity encountered at r=1.39999960e+00 (|T^5| = 1.48736793e+00) ==> Suspected discontinuity encountered at r=1.40999960e+00 (|T^5| = 1.29968945e+00) ==> Suspected discontinuity encountered at r=1.41999960e+00 (|T^5| = 1.13682124e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClMo.dat") ==> Suspected discontinuity encountered at r=1.29999960e+00 (|T^5| = 8.82531178e+01) ==> Suspected discontinuity encountered at r=1.30999960e+00 (|T^5| = 7.57244360e+01) ==> Suspected discontinuity encountered at r=1.31999960e+00 (|T^5| = 6.51109074e+01) ==> Suspected discontinuity encountered at r=1.32999960e+00 (|T^5| = 5.59424544e+01) ==> Suspected discontinuity encountered at r=1.33999960e+00 (|T^5| = 4.82578699e+01) ==> Suspected discontinuity encountered at r=1.34999960e+00 (|T^5| = 4.15489032e+01) ==> Suspected discontinuity encountered at r=1.35999960e+00 (|T^5| = 3.58960454e+01) ==> Suspected discontinuity encountered at r=1.36999960e+00 (|T^5| = 3.10283142e+01) ==> Suspected discontinuity encountered at r=1.37999960e+00 (|T^5| = 2.67840611e+01) ==> Suspected discontinuity encountered at r=1.38999960e+00 (|T^5| = 2.32526822e+01) ==> Suspected discontinuity encountered at r=1.39999960e+00 (|T^5| = 2.01238840e+01) ==> Suspected discontinuity encountered at r=1.40999960e+00 (|T^5| = 1.74657603e+01) ==> Suspected discontinuity encountered at r=1.41999960e+00 (|T^5| = 1.51730989e+01) ==> Suspected discontinuity encountered at r=1.42999960e+00 (|T^5| = 1.31880548e+01) ==> Suspected discontinuity encountered at r=1.43999960e+00 (|T^5| = 1.14833814e+01) ==> Suspected discontinuity encountered at r=1.44999960e+00 (|T^5| = 9.98567895e+00) ==> Suspected discontinuity encountered at r=1.45999960e+00 (|T^5| = 8.72866594e+00) ==> Suspected discontinuity encountered at r=1.46999960e+00 (|T^5| = 7.60532147e+00) ==> Suspected discontinuity encountered at r=1.47999960e+00 (|T^5| = 6.63718155e+00) ==> Suspected discontinuity encountered at r=1.48999960e+00 (|T^5| = 5.82803481e+00) ==> Suspected discontinuity encountered at r=1.49999960e+00 (|T^5| = 5.05933490e+00) ==> Suspected discontinuity encountered at r=1.50999960e+00 (|T^5| = 4.47524194e+00) ==> Suspected discontinuity encountered at r=1.51999960e+00 (|T^5| = 3.88850179e+00) ==> Suspected discontinuity encountered at r=1.52999960e+00 (|T^5| = 3.43345607e+00) ==> Suspected discontinuity encountered at r=1.53999960e+00 (|T^5| = 3.00230327e+00) ==> Suspected discontinuity encountered at r=1.54999960e+00 (|T^5| = 2.64811668e+00) ==> Suspected discontinuity encountered at r=1.55999960e+00 (|T^5| = 2.31915875e+00) ==> Suspected discontinuity encountered at r=1.56999960e+00 (|T^5| = 2.04962320e+00) ==> Suspected discontinuity encountered at r=1.57999960e+00 (|T^5| = 1.80171156e+00) ==> Suspected discontinuity encountered at r=1.58999960e+00 (|T^5| = 1.59098487e+00) ==> Suspected discontinuity encountered at r=1.59999960e+00 (|T^5| = 1.40075740e+00) ==> Suspected discontinuity encountered at r=1.60999960e+00 (|T^5| = 1.24043657e+00) ==> Suspected discontinuity encountered at r=1.61999960e+00 (|T^5| = 1.09355754e+00) ==> Suspected discontinuity encountered at r=9.08999960e+00 (|T^5| = 4.12308355e+01) ----------------------------------------------------------------------------------------------------- DIMER Cl--Mt ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.30999883e+00 -3.86157256e+00 32 64 none Cutoff separation: 8.23190000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.74996590e-03 ** NO ** 2nd-Deriv -2.33749374e-03 ** NO ** 3rd-Deriv 2.26898937e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.15500,8.23190] at 708 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ClMt.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ClMt.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClMt.dat") ==> Suspected discontinuity encountered at r=1.17499942e+00 (|T^5| = 1.03253406e+01) ==> Suspected discontinuity encountered at r=1.18499942e+00 (|T^5| = 8.79452030e+00) ==> Suspected discontinuity encountered at r=1.19499942e+00 (|T^5| = 7.50062857e+00) ==> Suspected discontinuity encountered at r=1.20499942e+00 (|T^5| = 6.40558089e+00) ==> Suspected discontinuity encountered at r=1.21499942e+00 (|T^5| = 5.47749490e+00) ==> Suspected discontinuity encountered at r=1.22499942e+00 (|T^5| = 4.68989219e+00) ==> Suspected discontinuity encountered at r=1.23499942e+00 (|T^5| = 4.02053138e+00) ==> Suspected discontinuity encountered at r=1.24499942e+00 (|T^5| = 3.45101034e+00) ==> Suspected discontinuity encountered at r=1.25499942e+00 (|T^5| = 2.96574217e+00) ==> Suspected discontinuity encountered at r=1.26499942e+00 (|T^5| = 2.55177520e+00) ==> Suspected discontinuity encountered at r=1.27499942e+00 (|T^5| = 2.19816017e+00) ==> Suspected discontinuity encountered at r=1.28499942e+00 (|T^5| = 1.89577122e+00) ==> Suspected discontinuity encountered at r=1.29499942e+00 (|T^5| = 1.63680897e+00) ==> Suspected discontinuity encountered at r=1.30499942e+00 (|T^5| = 1.41484740e+00) ==> Suspected discontinuity encountered at r=1.31499942e+00 (|T^5| = 1.22430735e+00) ==> Suspected discontinuity encountered at r=1.32499942e+00 (|T^5| = 1.06060482e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClMt.dat") ==> Suspected discontinuity encountered at r=1.17499942e+00 (|T^5| = 1.66401374e+02) ==> Suspected discontinuity encountered at r=1.18499942e+00 (|T^5| = 1.40561877e+02) ==> Suspected discontinuity encountered at r=1.19499942e+00 (|T^5| = 1.18853066e+02) ==> Suspected discontinuity encountered at r=1.20499942e+00 (|T^5| = 1.00692686e+02) ==> Suspected discontinuity encountered at r=1.21499942e+00 (|T^5| = 8.53680275e+01) ==> Suspected discontinuity encountered at r=1.22499942e+00 (|T^5| = 7.25278125e+01) ==> Suspected discontinuity encountered at r=1.23499942e+00 (|T^5| = 6.16442360e+01) ==> Suspected discontinuity encountered at r=1.24499942e+00 (|T^5| = 5.25360265e+01) ==> Suspected discontinuity encountered at r=1.25499942e+00 (|T^5| = 4.47323567e+01) ==> Suspected discontinuity encountered at r=1.26499942e+00 (|T^5| = 3.82319084e+01) ==> Suspected discontinuity encountered at r=1.27499942e+00 (|T^5| = 3.26579921e+01) ==> Suspected discontinuity encountered at r=1.28499942e+00 (|T^5| = 2.79488955e+01) ==> Suspected discontinuity encountered at r=1.29499942e+00 (|T^5| = 2.39481051e+01) ==> Suspected discontinuity encountered at r=1.30499942e+00 (|T^5| = 2.05379903e+01) ==> Suspected discontinuity encountered at r=1.31499942e+00 (|T^5| = 1.76459148e+01) ==> Suspected discontinuity encountered at r=1.32499942e+00 (|T^5| = 1.51707697e+01) ==> Suspected discontinuity encountered at r=1.33499942e+00 (|T^5| = 1.30427844e+01) ==> Suspected discontinuity encountered at r=1.34499942e+00 (|T^5| = 1.12647646e+01) ==> Suspected discontinuity encountered at r=1.35499942e+00 (|T^5| = 9.69438187e+00) ==> Suspected discontinuity encountered at r=1.36499942e+00 (|T^5| = 8.38937947e+00) ==> Suspected discontinuity encountered at r=1.37499942e+00 (|T^5| = 7.23813139e+00) ==> Suspected discontinuity encountered at r=1.38499942e+00 (|T^5| = 6.27826263e+00) ==> Suspected discontinuity encountered at r=1.39499942e+00 (|T^5| = 5.42425480e+00) ==> Suspected discontinuity encountered at r=1.40499942e+00 (|T^5| = 4.71920304e+00) ==> Suspected discontinuity encountered at r=1.41499942e+00 (|T^5| = 4.08281742e+00) ==> Suspected discontinuity encountered at r=1.42499942e+00 (|T^5| = 3.55500004e+00) ==> Suspected discontinuity encountered at r=1.43499942e+00 (|T^5| = 3.09338550e+00) ==> Suspected discontinuity encountered at r=1.44499942e+00 (|T^5| = 2.68749895e+00) ==> Suspected discontinuity encountered at r=1.45499942e+00 (|T^5| = 2.34722831e+00) ==> Suspected discontinuity encountered at r=1.46499942e+00 (|T^5| = 2.04454971e+00) ==> Suspected discontinuity encountered at r=1.47499942e+00 (|T^5| = 1.78376064e+00) ==> Suspected discontinuity encountered at r=1.48499942e+00 (|T^5| = 1.56405213e+00) ==> Suspected discontinuity encountered at r=1.49499942e+00 (|T^5| = 1.36239689e+00) ==> Suspected discontinuity encountered at r=1.50499942e+00 (|T^5| = 1.19556853e+00) ==> Suspected discontinuity encountered at r=1.51499942e+00 (|T^5| = 1.04686080e+00) ----------------------------------------------------------------------------------------------------- DIMER Cl--N ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.73000025e+00 -6.60633224e+00 30 60 none Cutoff separation: 6.16501500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 6.28191055e-03 ** NO ** 2nd-Deriv -7.12981428e-03 ** NO ** 3rd-Deriv 9.24445623e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [0.86500,6.16502] at 531 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ClN.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ClN.dat") ==> Suspected discontinuity encountered at r=8.85000123e-01 (|T^5| = 5.79456076e+00) ==> Suspected discontinuity encountered at r=8.95000123e-01 (|T^5| = 4.73747309e+00) ==> Suspected discontinuity encountered at r=9.05000123e-01 (|T^5| = 3.88184890e+00) ==> Suspected discontinuity encountered at r=9.15000123e-01 (|T^5| = 3.18768062e+00) ==> Suspected discontinuity encountered at r=9.25000123e-01 (|T^5| = 2.62321951e+00) ==> Suspected discontinuity encountered at r=9.35000123e-01 (|T^5| = 2.16320734e+00) ==> Suspected discontinuity encountered at r=9.45000123e-01 (|T^5| = 1.78749971e+00) ==> Suspected discontinuity encountered at r=9.55000123e-01 (|T^5| = 1.47999206e+00) ==> Suspected discontinuity encountered at r=9.65000123e-01 (|T^5| = 1.22777894e+00) ==> Suspected discontinuity encountered at r=9.75000123e-01 (|T^5| = 1.02049468e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClN.dat") ==> Suspected discontinuity encountered at r=8.85000123e-01 (|T^5| = 1.17360916e+02) ==> Suspected discontinuity encountered at r=8.95000123e-01 (|T^5| = 9.48857463e+01) ==> Suspected discontinuity encountered at r=9.05000123e-01 (|T^5| = 7.68954148e+01) ==> Suspected discontinuity encountered at r=9.15000123e-01 (|T^5| = 6.24592388e+01) ==> Suspected discontinuity encountered at r=9.25000123e-01 (|T^5| = 5.08474389e+01) ==> Suspected discontinuity encountered at r=9.35000123e-01 (|T^5| = 4.14855949e+01) ==> Suspected discontinuity encountered at r=9.45000123e-01 (|T^5| = 3.39202870e+01) ==> Suspected discontinuity encountered at r=9.55000123e-01 (|T^5| = 2.77930891e+01) ==> Suspected discontinuity encountered at r=9.65000123e-01 (|T^5| = 2.28197020e+01) ==> Suspected discontinuity encountered at r=9.75000123e-01 (|T^5| = 1.87741656e+01) ==> Suspected discontinuity encountered at r=9.85000123e-01 (|T^5| = 1.54764036e+01) ==> Suspected discontinuity encountered at r=9.95000123e-01 (|T^5| = 1.27826565e+01) ==> Suspected discontinuity encountered at r=1.00500012e+00 (|T^5| = 1.05778669e+01) ==> Suspected discontinuity encountered at r=1.01500012e+00 (|T^5| = 8.76965093e+00) ==> Suspected discontinuity encountered at r=1.02500012e+00 (|T^5| = 7.28382247e+00) ==> Suspected discontinuity encountered at r=1.03500012e+00 (|T^5| = 6.06057847e+00) ==> Suspected discontinuity encountered at r=1.04500012e+00 (|T^5| = 5.05159551e+00) ==> Suspected discontinuity encountered at r=1.05500012e+00 (|T^5| = 4.21787983e+00) ==> Suspected discontinuity encountered at r=1.06500012e+00 (|T^5| = 3.52765968e+00) ==> Suspected discontinuity encountered at r=1.07500012e+00 (|T^5| = 2.95533497e+00) ==> Suspected discontinuity encountered at r=1.08500012e+00 (|T^5| = 2.47983576e+00) ==> Suspected discontinuity encountered at r=1.09500012e+00 (|T^5| = 2.08420333e+00) ==> Suspected discontinuity encountered at r=1.10500012e+00 (|T^5| = 1.75441274e+00) ==> Suspected discontinuity encountered at r=1.11500012e+00 (|T^5| = 1.47908391e+00) ==> Suspected discontinuity encountered at r=1.12500012e+00 (|T^5| = 1.24884965e+00) ==> Suspected discontinuity encountered at r=1.13500012e+00 (|T^5| = 1.05600672e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClN.dat") ==> Suspected discontinuity encountered at r=8.85000123e-01 (|T^5| = 2.50900021e+03) ==> Suspected discontinuity encountered at r=8.95000123e-01 (|T^5| = 2.00589852e+03) ==> Suspected discontinuity encountered at r=9.05000123e-01 (|T^5| = 1.60779334e+03) ==> Suspected discontinuity encountered at r=9.15000123e-01 (|T^5| = 1.29166239e+03) ==> Suspected discontinuity encountered at r=9.25000123e-01 (|T^5| = 1.04030450e+03) ==> Suspected discontinuity encountered at r=9.35000123e-01 (|T^5| = 8.39679511e+02) ==> Suspected discontinuity encountered at r=9.45000123e-01 (|T^5| = 6.79392403e+02) ==> Suspected discontinuity encountered at r=9.55000123e-01 (|T^5| = 5.50806049e+02) ==> Suspected discontinuity encountered at r=9.65000123e-01 (|T^5| = 4.47650865e+02) ==> Suspected discontinuity encountered at r=9.75000123e-01 (|T^5| = 3.64496072e+02) ==> Suspected discontinuity encountered at r=9.85000123e-01 (|T^5| = 2.97448811e+02) ==> Suspected discontinuity encountered at r=9.95000123e-01 (|T^5| = 2.43245900e+02) ==> Suspected discontinuity encountered at r=1.00500012e+00 (|T^5| = 1.99250551e+02) ==> Suspected discontinuity encountered at r=1.01500012e+00 (|T^5| = 1.63635769e+02) ==> Suspected discontinuity encountered at r=1.02500012e+00 (|T^5| = 1.34544857e+02) ==> Suspected discontinuity encountered at r=1.03500012e+00 (|T^5| = 1.10903023e+02) ==> Suspected discontinuity encountered at r=1.04500012e+00 (|T^5| = 9.15529550e+01) ==> Suspected discontinuity encountered at r=1.05500012e+00 (|T^5| = 7.57228539e+01) ==> Suspected discontinuity encountered at r=1.06500012e+00 (|T^5| = 6.27503651e+01) ==> Suspected discontinuity encountered at r=1.07500012e+00 (|T^5| = 5.20697536e+01) ==> Suspected discontinuity encountered at r=1.08500012e+00 (|T^5| = 4.33108965e+01) ==> Suspected discontinuity encountered at r=1.09500012e+00 (|T^5| = 3.60552988e+01) ==> Suspected discontinuity encountered at r=1.10500012e+00 (|T^5| = 3.00906742e+01) ==> Suspected discontinuity encountered at r=1.11500012e+00 (|T^5| = 2.51345761e+01) ==> Suspected discontinuity encountered at r=1.12500012e+00 (|T^5| = 2.10409618e+01) ==> Suspected discontinuity encountered at r=1.13500012e+00 (|T^5| = 1.76325829e+01) ==> Suspected discontinuity encountered at r=1.14500012e+00 (|T^5| = 1.48050149e+01) ==> Suspected discontinuity encountered at r=1.15500012e+00 (|T^5| = 1.24491430e+01) ==> Suspected discontinuity encountered at r=1.16500012e+00 (|T^5| = 1.04782207e+01) ==> Suspected discontinuity encountered at r=1.17500012e+00 (|T^5| = 8.84006294e+00) ==> Suspected discontinuity encountered at r=1.18500012e+00 (|T^5| = 7.46112431e+00) ==> Suspected discontinuity encountered at r=1.19500012e+00 (|T^5| = 6.31353968e+00) ==> Suspected discontinuity encountered at r=1.20500012e+00 (|T^5| = 5.34296854e+00) ==> Suspected discontinuity encountered at r=1.21500012e+00 (|T^5| = 4.53234470e+00) ==> Suspected discontinuity encountered at r=1.22500012e+00 (|T^5| = 3.84855891e+00) ==> Suspected discontinuity encountered at r=1.23500012e+00 (|T^5| = 3.27075288e+00) ==> Suspected discontinuity encountered at r=1.24500012e+00 (|T^5| = 2.78704172e+00) ==> Suspected discontinuity encountered at r=1.25500012e+00 (|T^5| = 2.37202416e+00) ==> Suspected discontinuity encountered at r=1.26500012e+00 (|T^5| = 2.02797964e+00) ==> Suspected discontinuity encountered at r=1.27500012e+00 (|T^5| = 1.73119881e+00) ==> Suspected discontinuity encountered at r=1.28500012e+00 (|T^5| = 1.48098215e+00) ==> Suspected discontinuity encountered at r=1.29500012e+00 (|T^5| = 1.26963313e+00) ==> Suspected discontinuity encountered at r=1.30500012e+00 (|T^5| = 1.08769099e+00) ==> Suspected discontinuity encountered at r=6.13500012e+00 (|T^5| = 1.12364791e+00) ----------------------------------------------------------------------------------------------------- DIMER Cl--Na ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.67999600e+00 -1.81565073e+00 32 64 none Cutoff separation: 9.55041500e+00 -1.80282373e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.80282373e-12 yes 1st-Deriv 1.11448656e-03 ** NO ** 2nd-Deriv -8.16523595e-04 ** NO ** 3rd-Deriv 6.83503499e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.34000,9.55041] at 822 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ClNa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ClNa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClNa.dat") ==> Suspected discontinuity encountered at r=1.35999800e+00 (|T^5| = 1.81160613e+00) ==> Suspected discontinuity encountered at r=1.36999800e+00 (|T^5| = 1.57687130e+00) ==> Suspected discontinuity encountered at r=1.37999800e+00 (|T^5| = 1.37389983e+00) ==> Suspected discontinuity encountered at r=1.38999800e+00 (|T^5| = 1.19824927e+00) ==> Suspected discontinuity encountered at r=1.39999800e+00 (|T^5| = 1.04607322e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClNa.dat") ==> Suspected discontinuity encountered at r=1.35999800e+00 (|T^5| = 2.51948740e+01) ==> Suspected discontinuity encountered at r=1.36999800e+00 (|T^5| = 2.18408347e+01) ==> Suspected discontinuity encountered at r=1.37999800e+00 (|T^5| = 1.88362381e+01) ==> Suspected discontinuity encountered at r=1.38999800e+00 (|T^5| = 1.63435330e+01) ==> Suspected discontinuity encountered at r=1.39999800e+00 (|T^5| = 1.41519181e+01) ==> Suspected discontinuity encountered at r=1.40999800e+00 (|T^5| = 1.22925559e+01) ==> Suspected discontinuity encountered at r=1.41999800e+00 (|T^5| = 1.06628040e+01) ==> Suspected discontinuity encountered at r=1.42999800e+00 (|T^5| = 9.27579310e+00) ==> Suspected discontinuity encountered at r=1.43999800e+00 (|T^5| = 8.06752813e+00) ==> Suspected discontinuity encountered at r=1.44999800e+00 (|T^5| = 7.04402971e+00) ==> Suspected discontinuity encountered at r=1.45999800e+00 (|T^5| = 6.12146445e+00) ==> Suspected discontinuity encountered at r=1.46999800e+00 (|T^5| = 5.34573080e+00) ==> Suspected discontinuity encountered at r=1.47999800e+00 (|T^5| = 4.68936926e+00) ==> Suspected discontinuity encountered at r=1.48999800e+00 (|T^5| = 4.06830125e+00) ==> Suspected discontinuity encountered at r=1.49999800e+00 (|T^5| = 3.58863865e+00) ==> Suspected discontinuity encountered at r=1.50999800e+00 (|T^5| = 3.12441855e+00) ==> Suspected discontinuity encountered at r=1.51999800e+00 (|T^5| = 2.74989753e+00) ==> Suspected discontinuity encountered at r=1.52999800e+00 (|T^5| = 2.40684093e+00) ==> Suspected discontinuity encountered at r=1.53999800e+00 (|T^5| = 2.11446717e+00) ==> Suspected discontinuity encountered at r=1.54999800e+00 (|T^5| = 1.86158496e+00) ==> Suspected discontinuity encountered at r=1.55999800e+00 (|T^5| = 1.63181737e+00) ==> Suspected discontinuity encountered at r=1.56999800e+00 (|T^5| = 1.44207042e+00) ==> Suspected discontinuity encountered at r=1.57999800e+00 (|T^5| = 1.26843617e+00) ==> Suspected discontinuity encountered at r=1.58999800e+00 (|T^5| = 1.11416374e+00) ==> Suspected discontinuity encountered at r=9.51999800e+00 (|T^5| = 4.23799905e+00) ----------------------------------------------------------------------------------------------------- DIMER Cl--Nb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.65999933e+00 -4.85978029e+00 32 64 none Cutoff separation: 9.47916500e+00 -1.13554565e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.13554565e-11 yes 1st-Deriv 3.00544359e-03 ** NO ** 2nd-Deriv -2.21847556e-03 ** NO ** 3rd-Deriv 1.87102163e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.33000,9.47916] at 815 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ClNb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ClNb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClNb.dat") ==> Suspected discontinuity encountered at r=1.34999967e+00 (|T^5| = 5.09703932e+00) ==> Suspected discontinuity encountered at r=1.35999967e+00 (|T^5| = 4.43192888e+00) ==> Suspected discontinuity encountered at r=1.36999967e+00 (|T^5| = 3.85759146e+00) ==> Suspected discontinuity encountered at r=1.37999967e+00 (|T^5| = 3.36111286e+00) ==> Suspected discontinuity encountered at r=1.38999967e+00 (|T^5| = 2.93134690e+00) ==> Suspected discontinuity encountered at r=1.39999967e+00 (|T^5| = 2.55911891e+00) ==> Suspected discontinuity encountered at r=1.40999967e+00 (|T^5| = 2.23618736e+00) ==> Suspected discontinuity encountered at r=1.41999967e+00 (|T^5| = 1.95603964e+00) ==> Suspected discontinuity encountered at r=1.42999967e+00 (|T^5| = 1.71237358e+00) ==> Suspected discontinuity encountered at r=1.43999967e+00 (|T^5| = 1.50063564e+00) ==> Suspected discontinuity encountered at r=1.44999967e+00 (|T^5| = 1.31615252e+00) ==> Suspected discontinuity encountered at r=1.45999967e+00 (|T^5| = 1.15544572e+00) ==> Suspected discontinuity encountered at r=1.46999967e+00 (|T^5| = 1.01521861e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClNb.dat") ==> Suspected discontinuity encountered at r=1.34999967e+00 (|T^5| = 7.14656667e+01) ==> Suspected discontinuity encountered at r=1.35999967e+00 (|T^5| = 6.17747890e+01) ==> Suspected discontinuity encountered at r=1.36999967e+00 (|T^5| = 5.33178131e+01) ==> Suspected discontinuity encountered at r=1.37999967e+00 (|T^5| = 4.61690501e+01) ==> Suspected discontinuity encountered at r=1.38999967e+00 (|T^5| = 3.99550855e+01) ==> Suspected discontinuity encountered at r=1.39999967e+00 (|T^5| = 3.46056147e+01) ==> Suspected discontinuity encountered at r=1.40999967e+00 (|T^5| = 3.00918919e+01) ==> Suspected discontinuity encountered at r=1.41999967e+00 (|T^5| = 2.60487835e+01) ==> Suspected discontinuity encountered at r=1.42999967e+00 (|T^5| = 2.27607054e+01) ==> Suspected discontinuity encountered at r=1.43999967e+00 (|T^5| = 1.96854940e+01) ==> Suspected discontinuity encountered at r=1.44999967e+00 (|T^5| = 1.72186015e+01) ==> Suspected discontinuity encountered at r=1.45999967e+00 (|T^5| = 1.50273682e+01) ==> Suspected discontinuity encountered at r=1.46999967e+00 (|T^5| = 1.30523416e+01) ==> Suspected discontinuity encountered at r=1.47999967e+00 (|T^5| = 1.14445906e+01) ==> Suspected discontinuity encountered at r=1.48999967e+00 (|T^5| = 1.00028041e+01) ==> Suspected discontinuity encountered at r=1.49999967e+00 (|T^5| = 8.74442417e+00) ==> Suspected discontinuity encountered at r=1.50999967e+00 (|T^5| = 7.65582042e+00) ==> Suspected discontinuity encountered at r=1.51999967e+00 (|T^5| = 6.72494930e+00) ==> Suspected discontinuity encountered at r=1.52999967e+00 (|T^5| = 5.88384896e+00) ==> Suspected discontinuity encountered at r=1.53999967e+00 (|T^5| = 5.18580318e+00) ==> Suspected discontinuity encountered at r=1.54999967e+00 (|T^5| = 4.53396811e+00) ==> Suspected discontinuity encountered at r=1.55999967e+00 (|T^5| = 4.01486252e+00) ==> Suspected discontinuity encountered at r=1.56999967e+00 (|T^5| = 3.51023724e+00) ==> Suspected discontinuity encountered at r=1.57999967e+00 (|T^5| = 3.10708982e+00) ==> Suspected discontinuity encountered at r=1.58999967e+00 (|T^5| = 2.73225655e+00) ==> Suspected discontinuity encountered at r=1.59999967e+00 (|T^5| = 2.42046429e+00) ==> Suspected discontinuity encountered at r=1.60999967e+00 (|T^5| = 2.12189410e+00) ==> Suspected discontinuity encountered at r=1.61999967e+00 (|T^5| = 1.89236589e+00) ==> Suspected discontinuity encountered at r=1.62999967e+00 (|T^5| = 1.65977648e+00) ==> Suspected discontinuity encountered at r=1.63999967e+00 (|T^5| = 1.47888646e+00) ==> Suspected discontinuity encountered at r=1.64999967e+00 (|T^5| = 1.30554190e+00) ==> Suspected discontinuity encountered at r=1.65999967e+00 (|T^5| = 1.15476321e+00) ==> Suspected discontinuity encountered at r=1.66999967e+00 (|T^5| = 1.02882228e+00) ----------------------------------------------------------------------------------------------------- DIMER Cl--Nd ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.02999650e+00 -1.91503193e+00 34 68 none Cutoff separation: 1.07977150e+01 -6.05376643e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -6.05376643e-12 yes 1st-Deriv 1.03967862e-03 ** NO ** 2nd-Deriv -6.73726153e-04 ** NO ** 3rd-Deriv 4.98822224e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.51500,10.79771] at 929 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ClNd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ClNd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClNd.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClNd.dat") ==> Suspected discontinuity encountered at r=1.53499825e+00 (|T^5| = 1.03586121e+01) ==> Suspected discontinuity encountered at r=1.54499825e+00 (|T^5| = 9.15757747e+00) ==> Suspected discontinuity encountered at r=1.55499825e+00 (|T^5| = 8.01278951e+00) ==> Suspected discontinuity encountered at r=1.56499825e+00 (|T^5| = 7.05907323e+00) ==> Suspected discontinuity encountered at r=1.57499825e+00 (|T^5| = 6.22494648e+00) ==> Suspected discontinuity encountered at r=1.58499825e+00 (|T^5| = 5.48575306e+00) ==> Suspected discontinuity encountered at r=1.59499825e+00 (|T^5| = 4.83242150e+00) ==> Suspected discontinuity encountered at r=1.60499825e+00 (|T^5| = 4.26927706e+00) ==> Suspected discontinuity encountered at r=1.61499825e+00 (|T^5| = 3.76404232e+00) ==> Suspected discontinuity encountered at r=1.62499825e+00 (|T^5| = 3.35446717e+00) ==> Suspected discontinuity encountered at r=1.63499825e+00 (|T^5| = 2.92796111e+00) ==> Suspected discontinuity encountered at r=1.64499825e+00 (|T^5| = 2.62717857e+00) ==> Suspected discontinuity encountered at r=1.65499825e+00 (|T^5| = 2.31006533e+00) ==> Suspected discontinuity encountered at r=1.66499825e+00 (|T^5| = 2.04892931e+00) ==> Suspected discontinuity encountered at r=1.67499825e+00 (|T^5| = 1.83017953e+00) ==> Suspected discontinuity encountered at r=1.68499825e+00 (|T^5| = 1.60874439e+00) ==> Suspected discontinuity encountered at r=1.69499825e+00 (|T^5| = 1.43679001e+00) ==> Suspected discontinuity encountered at r=1.70499825e+00 (|T^5| = 1.29571289e+00) ==> Suspected discontinuity encountered at r=1.71499825e+00 (|T^5| = 1.12181549e+00) ==> Suspected discontinuity encountered at r=1.72499825e+00 (|T^5| = 1.01176530e+00) ==> Suspected discontinuity encountered at r=1.07649983e+01 (|T^5| = 1.70621131e+01) ----------------------------------------------------------------------------------------------------- DIMER Cl--Ne ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.59999669e+00 -1.27746071e-01 29 58 none Cutoff separation: 5.70175000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.31340293e-04 ** NO ** 2nd-Deriv -1.61184298e-04 ** NO ** 3rd-Deriv 2.25861221e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [0.80000,5.70175] at 491 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ClNe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ClNe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClNe.dat") ==> Suspected discontinuity encountered at r=8.19998346e-01 (|T^5| = 3.76094935e+00) ==> Suspected discontinuity encountered at r=8.29998346e-01 (|T^5| = 2.99039352e+00) ==> Suspected discontinuity encountered at r=8.39998346e-01 (|T^5| = 2.38420907e+00) ==> Suspected discontinuity encountered at r=8.49998346e-01 (|T^5| = 1.90598378e+00) ==> Suspected discontinuity encountered at r=8.59998346e-01 (|T^5| = 1.52764957e+00) ==> Suspected discontinuity encountered at r=8.69998346e-01 (|T^5| = 1.22753386e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClNe.dat") ==> Suspected discontinuity encountered at r=8.19998346e-01 (|T^5| = 8.67545552e+01) ==> Suspected discontinuity encountered at r=8.29998346e-01 (|T^5| = 6.81519017e+01) ==> Suspected discontinuity encountered at r=8.39998346e-01 (|T^5| = 5.36934316e+01) ==> Suspected discontinuity encountered at r=8.49998346e-01 (|T^5| = 4.24219560e+01) ==> Suspected discontinuity encountered at r=8.59998346e-01 (|T^5| = 3.36073403e+01) ==> Suspected discontinuity encountered at r=8.69998346e-01 (|T^5| = 2.66974161e+01) ==> Suspected discontinuity encountered at r=8.79998346e-01 (|T^5| = 2.12621354e+01) ==> Suspected discontinuity encountered at r=8.89998346e-01 (|T^5| = 1.69779276e+01) ==> Suspected discontinuity encountered at r=8.99998346e-01 (|T^5| = 1.35901754e+01) ==> Suspected discontinuity encountered at r=9.09998346e-01 (|T^5| = 1.09058183e+01) ==> Suspected discontinuity encountered at r=9.19998346e-01 (|T^5| = 8.77188954e+00) ==> Suspected discontinuity encountered at r=9.29998346e-01 (|T^5| = 7.07256801e+00) ==> Suspected discontinuity encountered at r=9.39998346e-01 (|T^5| = 5.71534754e+00) ==> Suspected discontinuity encountered at r=9.49998346e-01 (|T^5| = 4.62844014e+00) ==> Suspected discontinuity encountered at r=9.59998346e-01 (|T^5| = 3.75780526e+00) ==> Suspected discontinuity encountered at r=9.69998346e-01 (|T^5| = 3.05592812e+00) ==> Suspected discontinuity encountered at r=9.79998346e-01 (|T^5| = 2.49122052e+00) ==> Suspected discontinuity encountered at r=9.89998346e-01 (|T^5| = 2.03524914e+00) ==> Suspected discontinuity encountered at r=9.99998346e-01 (|T^5| = 1.66544028e+00) ==> Suspected discontinuity encountered at r=1.00999835e+00 (|T^5| = 1.36604006e+00) ==> Suspected discontinuity encountered at r=1.01999835e+00 (|T^5| = 1.12238273e+00) ==> Suspected discontinuity encountered at r=5.66999835e+00 (|T^5| = 4.01424967e+00) ----------------------------------------------------------------------------------------------------- DIMER Cl--Nh ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.37999557e+00 -1.52445854e+00 33 66 none Cutoff separation: 8.48135500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.05368083e-03 ** NO ** 2nd-Deriv -8.69297299e-04 ** NO ** 3rd-Deriv 8.19225924e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.19000,8.48136] at 730 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ClNh.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ClNh.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClNh.dat") ==> Suspected discontinuity encountered at r=1.20999778e+00 (|T^5| = 3.34586669e+00) ==> Suspected discontinuity encountered at r=1.21999778e+00 (|T^5| = 2.86297685e+00) ==> Suspected discontinuity encountered at r=1.22999778e+00 (|T^5| = 2.45286249e+00) ==> Suspected discontinuity encountered at r=1.23999778e+00 (|T^5| = 2.10412206e+00) ==> Suspected discontinuity encountered at r=1.24999778e+00 (|T^5| = 1.80716809e+00) ==> Suspected discontinuity encountered at r=1.25999778e+00 (|T^5| = 1.55401282e+00) ==> Suspected discontinuity encountered at r=1.26999778e+00 (|T^5| = 1.33789915e+00) ==> Suspected discontinuity encountered at r=1.27999778e+00 (|T^5| = 1.15318032e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClNh.dat") ==> Suspected discontinuity encountered at r=1.20999778e+00 (|T^5| = 5.23903559e+01) ==> Suspected discontinuity encountered at r=1.21999778e+00 (|T^5| = 4.44277578e+01) ==> Suspected discontinuity encountered at r=1.22999778e+00 (|T^5| = 3.77781163e+01) ==> Suspected discontinuity encountered at r=1.23999778e+00 (|T^5| = 3.21390183e+01) ==> Suspected discontinuity encountered at r=1.24999778e+00 (|T^5| = 2.73834127e+01) ==> Suspected discontinuity encountered at r=1.25999778e+00 (|T^5| = 2.33551141e+01) ==> Suspected discontinuity encountered at r=1.26999778e+00 (|T^5| = 1.99699470e+01) ==> Suspected discontinuity encountered at r=1.27999778e+00 (|T^5| = 1.70524867e+01) ==> Suspected discontinuity encountered at r=1.28999778e+00 (|T^5| = 1.46231083e+01) ==> Suspected discontinuity encountered at r=1.29999778e+00 (|T^5| = 1.25205032e+01) ==> Suspected discontinuity encountered at r=1.30999778e+00 (|T^5| = 1.07645235e+01) ==> Suspected discontinuity encountered at r=1.31999778e+00 (|T^5| = 9.22521087e+00) ==> Suspected discontinuity encountered at r=1.32999778e+00 (|T^5| = 7.96370146e+00) ==> Suspected discontinuity encountered at r=1.33999778e+00 (|T^5| = 6.83901662e+00) ==> Suspected discontinuity encountered at r=1.34999778e+00 (|T^5| = 5.90140437e+00) ==> Suspected discontinuity encountered at r=1.35999778e+00 (|T^5| = 5.09607807e+00) ==> Suspected discontinuity encountered at r=1.36999778e+00 (|T^5| = 4.40693489e+00) ==> Suspected discontinuity encountered at r=1.37999778e+00 (|T^5| = 3.80203681e+00) ==> Suspected discontinuity encountered at r=1.38999778e+00 (|T^5| = 3.29978868e+00) ==> Suspected discontinuity encountered at r=1.39999778e+00 (|T^5| = 2.85719423e+00) ==> Suspected discontinuity encountered at r=1.40999778e+00 (|T^5| = 2.47994276e+00) ==> Suspected discontinuity encountered at r=1.41999778e+00 (|T^5| = 2.15375345e+00) ==> Suspected discontinuity encountered at r=1.42999778e+00 (|T^5| = 1.87225062e+00) ==> Suspected discontinuity encountered at r=1.43999778e+00 (|T^5| = 1.62884203e+00) ==> Suspected discontinuity encountered at r=1.44999778e+00 (|T^5| = 1.41935682e+00) ==> Suspected discontinuity encountered at r=1.45999778e+00 (|T^5| = 1.23733749e+00) ==> Suspected discontinuity encountered at r=1.46999778e+00 (|T^5| = 1.08067837e+00) ==> Suspected discontinuity encountered at r=8.44999778e+00 (|T^5| = 1.50776864e+01) ----------------------------------------------------------------------------------------------------- DIMER Cl--Ni ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.25999876e+00 -3.04760094e+00 31 62 none Cutoff separation: 8.05372501e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.21831281e-03 ** NO ** 2nd-Deriv -1.92732480e-03 ** NO ** 3rd-Deriv 1.91179853e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.13000,8.05373] at 693 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ClNi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ClNi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClNi.dat") ==> Suspected discontinuity encountered at r=1.14999938e+00 (|T^5| = 9.41604533e+00) ==> Suspected discontinuity encountered at r=1.15999938e+00 (|T^5| = 7.99216256e+00) ==> Suspected discontinuity encountered at r=1.16999938e+00 (|T^5| = 6.79322905e+00) ==> Suspected discontinuity encountered at r=1.17999938e+00 (|T^5| = 5.78202738e+00) ==> Suspected discontinuity encountered at r=1.18999938e+00 (|T^5| = 4.92807370e+00) ==> Suspected discontinuity encountered at r=1.19999938e+00 (|T^5| = 4.20576998e+00) ==> Suspected discontinuity encountered at r=1.20999938e+00 (|T^5| = 3.59410600e+00) ==> Suspected discontinuity encountered at r=1.21999938e+00 (|T^5| = 3.07527716e+00) ==> Suspected discontinuity encountered at r=1.22999938e+00 (|T^5| = 2.63474597e+00) ==> Suspected discontinuity encountered at r=1.23999938e+00 (|T^5| = 2.26008039e+00) ==> Suspected discontinuity encountered at r=1.24999938e+00 (|T^5| = 1.94110635e+00) ==> Suspected discontinuity encountered at r=1.25999938e+00 (|T^5| = 1.66914000e+00) ==> Suspected discontinuity encountered at r=1.26999938e+00 (|T^5| = 1.43698435e+00) ==> Suspected discontinuity encountered at r=1.27999938e+00 (|T^5| = 1.23857785e+00) ==> Suspected discontinuity encountered at r=1.28999938e+00 (|T^5| = 1.06877663e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClNi.dat") ==> Suspected discontinuity encountered at r=1.14999938e+00 (|T^5| = 1.55005360e+02) ==> Suspected discontinuity encountered at r=1.15999938e+00 (|T^5| = 1.30471615e+02) ==> Suspected discontinuity encountered at r=1.16999938e+00 (|T^5| = 1.09970912e+02) ==> Suspected discontinuity encountered at r=1.17999938e+00 (|T^5| = 9.27806628e+01) ==> Suspected discontinuity encountered at r=1.18999938e+00 (|T^5| = 7.84299385e+01) ==> Suspected discontinuity encountered at r=1.19999938e+00 (|T^5| = 6.63872152e+01) ==> Suspected discontinuity encountered at r=1.20999938e+00 (|T^5| = 5.62396842e+01) ==> Suspected discontinuity encountered at r=1.21999938e+00 (|T^5| = 4.77747703e+01) ==> Suspected discontinuity encountered at r=1.22999938e+00 (|T^5| = 4.05477920e+01) ==> Suspected discontinuity encountered at r=1.23999938e+00 (|T^5| = 3.45425887e+01) ==> Suspected discontinuity encountered at r=1.24999938e+00 (|T^5| = 2.94091765e+01) ==> Suspected discontinuity encountered at r=1.25999938e+00 (|T^5| = 2.50979561e+01) ==> Suspected discontinuity encountered at r=1.26999938e+00 (|T^5| = 2.14373450e+01) ==> Suspected discontinuity encountered at r=1.27999938e+00 (|T^5| = 1.83331082e+01) ==> Suspected discontinuity encountered at r=1.28999938e+00 (|T^5| = 1.56922507e+01) ==> Suspected discontinuity encountered at r=1.29999938e+00 (|T^5| = 1.34694212e+01) ==> Suspected discontinuity encountered at r=1.30999938e+00 (|T^5| = 1.15364616e+01) ==> Suspected discontinuity encountered at r=1.31999938e+00 (|T^5| = 9.93779133e+00) ==> Suspected discontinuity encountered at r=1.32999938e+00 (|T^5| = 8.52776183e+00) ==> Suspected discontinuity encountered at r=1.33999938e+00 (|T^5| = 7.36327666e+00) ==> Suspected discontinuity encountered at r=1.34999938e+00 (|T^5| = 6.32925194e+00) ==> Suspected discontinuity encountered at r=1.35999938e+00 (|T^5| = 5.48270457e+00) ==> Suspected discontinuity encountered at r=1.36999938e+00 (|T^5| = 4.72000506e+00) ==> Suspected discontinuity encountered at r=1.37999938e+00 (|T^5| = 4.09605741e+00) ==> Suspected discontinuity encountered at r=1.38999938e+00 (|T^5| = 3.53605397e+00) ==> Suspected discontinuity encountered at r=1.39999938e+00 (|T^5| = 3.07181306e+00) ==> Suspected discontinuity encountered at r=1.40999938e+00 (|T^5| = 2.66251373e+00) ==> Suspected discontinuity encountered at r=1.41999938e+00 (|T^5| = 2.31376723e+00) ==> Suspected discontinuity encountered at r=1.42999938e+00 (|T^5| = 2.00848077e+00) ==> Suspected discontinuity encountered at r=1.43999938e+00 (|T^5| = 1.75136526e+00) ==> Suspected discontinuity encountered at r=1.44999938e+00 (|T^5| = 1.52305714e+00) ==> Suspected discontinuity encountered at r=1.45999938e+00 (|T^5| = 1.32954122e+00) ==> Suspected discontinuity encountered at r=1.46999938e+00 (|T^5| = 1.15763822e+00) ==> Suspected discontinuity encountered at r=1.47999938e+00 (|T^5| = 1.01554905e+00) ----------------------------------------------------------------------------------------------------- DIMER Cl--No ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.77999614e+00 -7.24656357e-01 34 68 none Cutoff separation: 9.90681499e+00 -2.16068266e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -2.16068266e-12 yes 1st-Deriv 4.28797503e-04 ** NO ** 2nd-Deriv -3.02854721e-04 ** NO ** 3rd-Deriv 2.44396253e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.39000,9.90681] at 852 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ClNo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ClNo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClNo.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClNo.dat") ==> Suspected discontinuity encountered at r=1.40999807e+00 (|T^5| = 7.61697765e+00) ==> Suspected discontinuity encountered at r=1.41999807e+00 (|T^5| = 6.60035452e+00) ==> Suspected discontinuity encountered at r=1.42999807e+00 (|T^5| = 5.75313408e+00) ==> Suspected discontinuity encountered at r=1.43999807e+00 (|T^5| = 5.00292631e+00) ==> Suspected discontinuity encountered at r=1.44999807e+00 (|T^5| = 4.35180017e+00) ==> Suspected discontinuity encountered at r=1.45999807e+00 (|T^5| = 3.80133193e+00) ==> Suspected discontinuity encountered at r=1.46999807e+00 (|T^5| = 3.31452574e+00) ==> Suspected discontinuity encountered at r=1.47999807e+00 (|T^5| = 2.89272541e+00) ==> Suspected discontinuity encountered at r=1.48999807e+00 (|T^5| = 2.53866951e+00) ==> Suspected discontinuity encountered at r=1.49999807e+00 (|T^5| = 2.20605478e+00) ==> Suspected discontinuity encountered at r=1.50999807e+00 (|T^5| = 1.94981993e+00) ==> Suspected discontinuity encountered at r=1.51999807e+00 (|T^5| = 1.69358624e+00) ==> Suspected discontinuity encountered at r=1.52999807e+00 (|T^5| = 1.49855128e+00) ==> Suspected discontinuity encountered at r=1.53999807e+00 (|T^5| = 1.30645437e+00) ==> Suspected discontinuity encountered at r=1.54999807e+00 (|T^5| = 1.15328753e+00) ==> Suspected discontinuity encountered at r=1.55999807e+00 (|T^5| = 1.01367757e+00) ----------------------------------------------------------------------------------------------------- DIMER Cl--Np ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.92000083e+00 -3.61291101e+00 34 68 none Cutoff separation: 1.04057150e+01 -1.32769598e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.32769598e-11 yes 1st-Deriv 2.03537757e-03 ** NO ** 2nd-Deriv -1.36863994e-03 ** NO ** 3rd-Deriv 1.05150543e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.46000,10.40571] at 895 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ClNp.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ClNp.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClNp.dat") ==> Suspected discontinuity encountered at r=1.48000042e+00 (|T^5| = 2.03381508e+00) ==> Suspected discontinuity encountered at r=1.49000042e+00 (|T^5| = 1.79004746e+00) ==> Suspected discontinuity encountered at r=1.50000042e+00 (|T^5| = 1.57707806e+00) ==> Suspected discontinuity encountered at r=1.51000042e+00 (|T^5| = 1.39038760e+00) ==> Suspected discontinuity encountered at r=1.52000042e+00 (|T^5| = 1.22699415e+00) ==> Suspected discontinuity encountered at r=1.53000042e+00 (|T^5| = 1.08355137e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClNp.dat") ==> Suspected discontinuity encountered at r=1.48000042e+00 (|T^5| = 2.59476699e+01) ==> Suspected discontinuity encountered at r=1.49000042e+00 (|T^5| = 2.28341050e+01) ==> Suspected discontinuity encountered at r=1.50000042e+00 (|T^5| = 1.98718264e+01) ==> Suspected discontinuity encountered at r=1.51000042e+00 (|T^5| = 1.74925491e+01) ==> Suspected discontinuity encountered at r=1.52000042e+00 (|T^5| = 1.52733104e+01) ==> Suspected discontinuity encountered at r=1.53000042e+00 (|T^5| = 1.34203944e+01) ==> Suspected discontinuity encountered at r=1.54000042e+00 (|T^5| = 1.18010509e+01) ==> Suspected discontinuity encountered at r=1.55000042e+00 (|T^5| = 1.03380036e+01) ==> Suspected discontinuity encountered at r=1.56000042e+00 (|T^5| = 9.13287964e+00) ==> Suspected discontinuity encountered at r=1.57000042e+00 (|T^5| = 8.01422817e+00) ==> Suspected discontinuity encountered at r=1.58000042e+00 (|T^5| = 7.05159542e+00) ==> Suspected discontinuity encountered at r=1.59000042e+00 (|T^5| = 6.25469352e+00) ==> Suspected discontinuity encountered at r=1.60000042e+00 (|T^5| = 5.48683784e+00) ==> Suspected discontinuity encountered at r=1.61000042e+00 (|T^5| = 4.85012724e+00) ==> Suspected discontinuity encountered at r=1.62000042e+00 (|T^5| = 4.30256062e+00) ==> Suspected discontinuity encountered at r=1.63000042e+00 (|T^5| = 3.78898996e+00) ==> Suspected discontinuity encountered at r=1.64000042e+00 (|T^5| = 3.36376528e+00) ==> Suspected discontinuity encountered at r=1.65000042e+00 (|T^5| = 2.96959448e+00) ==> Suspected discontinuity encountered at r=1.66000042e+00 (|T^5| = 2.64533534e+00) ==> Suspected discontinuity encountered at r=1.67000042e+00 (|T^5| = 2.33738260e+00) ==> Suspected discontinuity encountered at r=1.68000042e+00 (|T^5| = 2.07184732e+00) ==> Suspected discontinuity encountered at r=1.69000042e+00 (|T^5| = 1.85006724e+00) ==> Suspected discontinuity encountered at r=1.70000042e+00 (|T^5| = 1.63504041e+00) ==> Suspected discontinuity encountered at r=1.71000042e+00 (|T^5| = 1.48072179e+00) ==> Suspected discontinuity encountered at r=1.72000042e+00 (|T^5| = 1.27516778e+00) ==> Suspected discontinuity encountered at r=1.73000042e+00 (|T^5| = 1.15704804e+00) ==> Suspected discontinuity encountered at r=1.74000042e+00 (|T^5| = 1.04314535e+00) ----------------------------------------------------------------------------------------------------- DIMER Cl--O ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.68000017e+00 -4.78941999e+00 31 62 none Cutoff separation: 5.98684000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 4.68973806e-03 ** NO ** 2nd-Deriv -5.48137234e-03 ** NO ** 3rd-Deriv 7.31740370e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [0.84000,5.98684] at 515 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ClO.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ClO.dat") ==> Suspected discontinuity encountered at r=8.60000087e-01 (|T^5| = 4.93696220e+00) ==> Suspected discontinuity encountered at r=8.70000087e-01 (|T^5| = 4.01297898e+00) ==> Suspected discontinuity encountered at r=8.80000087e-01 (|T^5| = 3.26960834e+00) ==> Suspected discontinuity encountered at r=8.90000087e-01 (|T^5| = 2.67007298e+00) ==> Suspected discontinuity encountered at r=9.00000087e-01 (|T^5| = 2.18537841e+00) ==> Suspected discontinuity encountered at r=9.10000087e-01 (|T^5| = 1.79260486e+00) ==> Suspected discontinuity encountered at r=9.20000087e-01 (|T^5| = 1.47358742e+00) ==> Suspected discontinuity encountered at r=9.30000087e-01 (|T^5| = 1.21389272e+00) ==> Suspected discontinuity encountered at r=9.40000087e-01 (|T^5| = 1.00202394e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClO.dat") ==> Suspected discontinuity encountered at r=8.60000087e-01 (|T^5| = 1.02887316e+02) ==> Suspected discontinuity encountered at r=8.70000087e-01 (|T^5| = 8.26763959e+01) ==> Suspected discontinuity encountered at r=8.80000087e-01 (|T^5| = 6.66009103e+01) ==> Suspected discontinuity encountered at r=8.90000087e-01 (|T^5| = 5.37817335e+01) ==> Suspected discontinuity encountered at r=9.00000087e-01 (|T^5| = 4.35331895e+01) ==> Suspected discontinuity encountered at r=9.10000087e-01 (|T^5| = 3.53195449e+01) ==> Suspected discontinuity encountered at r=9.20000087e-01 (|T^5| = 2.87207943e+01) ==> Suspected discontinuity encountered at r=9.30000087e-01 (|T^5| = 2.34068123e+01) ==> Suspected discontinuity encountered at r=9.40000087e-01 (|T^5| = 1.91176102e+01) ==> Suspected discontinuity encountered at r=9.50000087e-01 (|T^5| = 1.56476281e+01) ==> Suspected discontinuity encountered at r=9.60000087e-01 (|T^5| = 1.28341835e+01) ==> Suspected discontinuity encountered at r=9.70000087e-01 (|T^5| = 1.05481172e+01) ==> Suspected discontinuity encountered at r=9.80000087e-01 (|T^5| = 8.68656063e+00) ==> Suspected discontinuity encountered at r=9.90000087e-01 (|T^5| = 7.16758207e+00) ==> Suspected discontinuity encountered at r=1.00000009e+00 (|T^5| = 5.92554458e+00) ==> Suspected discontinuity encountered at r=1.01000009e+00 (|T^5| = 4.90796977e+00) ==> Suspected discontinuity encountered at r=1.02000009e+00 (|T^5| = 4.07261799e+00) ==> Suspected discontinuity encountered at r=1.03000009e+00 (|T^5| = 3.38556174e+00) ==> Suspected discontinuity encountered at r=1.04000009e+00 (|T^5| = 2.81939720e+00) ==> Suspected discontinuity encountered at r=1.05000009e+00 (|T^5| = 2.35199279e+00) ==> Suspected discontinuity encountered at r=1.06000009e+00 (|T^5| = 1.96541233e+00) ==> Suspected discontinuity encountered at r=1.07000009e+00 (|T^5| = 1.64512748e+00) ==> Suspected discontinuity encountered at r=1.08000009e+00 (|T^5| = 1.37928691e+00) ==> Suspected discontinuity encountered at r=1.09000009e+00 (|T^5| = 1.15827045e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClO.dat") ==> Suspected discontinuity encountered at r=8.60000087e-01 (|T^5| = 2.26320120e+03) ==> Suspected discontinuity encountered at r=8.70000087e-01 (|T^5| = 1.79792545e+03) ==> Suspected discontinuity encountered at r=8.80000087e-01 (|T^5| = 1.43192292e+03) ==> Suspected discontinuity encountered at r=8.90000087e-01 (|T^5| = 1.14339083e+03) ==> Suspected discontinuity encountered at r=9.00000087e-01 (|T^5| = 9.15271831e+02) ==> Suspected discontinuity encountered at r=9.10000087e-01 (|T^5| = 7.34510036e+02) ==> Suspected discontinuity encountered at r=9.20000087e-01 (|T^5| = 5.90774721e+02) ==> Suspected discontinuity encountered at r=9.30000087e-01 (|T^5| = 4.76363324e+02) ==> Suspected discontinuity encountered at r=9.40000087e-01 (|T^5| = 3.84940172e+02) ==> Suspected discontinuity encountered at r=9.50000087e-01 (|T^5| = 3.11774134e+02) ==> Suspected discontinuity encountered at r=9.60000087e-01 (|T^5| = 2.53079007e+02) ==> Suspected discontinuity encountered at r=9.70000087e-01 (|T^5| = 2.05864277e+02) ==> Suspected discontinuity encountered at r=9.80000087e-01 (|T^5| = 1.67814475e+02) ==> Suspected discontinuity encountered at r=9.90000087e-01 (|T^5| = 1.37086809e+02) ==> Suspected discontinuity encountered at r=1.00000009e+00 (|T^5| = 1.12199384e+02) ==> Suspected discontinuity encountered at r=1.01000009e+00 (|T^5| = 9.20227413e+01) ==> Suspected discontinuity encountered at r=1.02000009e+00 (|T^5| = 7.56197558e+01) ==> Suspected discontinuity encountered at r=1.03000009e+00 (|T^5| = 6.22489999e+01) ==> Suspected discontinuity encountered at r=1.04000009e+00 (|T^5| = 5.13547746e+01) ==> Suspected discontinuity encountered at r=1.05000009e+00 (|T^5| = 4.24298016e+01) ==> Suspected discontinuity encountered at r=1.06000009e+00 (|T^5| = 3.51271523e+01) ==> Suspected discontinuity encountered at r=1.07000009e+00 (|T^5| = 2.91297154e+01) ==> Suspected discontinuity encountered at r=1.08000009e+00 (|T^5| = 2.41998875e+01) ==> Suspected discontinuity encountered at r=1.09000009e+00 (|T^5| = 2.01366470e+01) ==> Suspected discontinuity encountered at r=1.10000009e+00 (|T^5| = 1.67831663e+01) ==> Suspected discontinuity encountered at r=1.11000009e+00 (|T^5| = 1.40145823e+01) ==> Suspected discontinuity encountered at r=1.12000009e+00 (|T^5| = 1.17177940e+01) ==> Suspected discontinuity encountered at r=1.13000009e+00 (|T^5| = 9.81311907e+00) ==> Suspected discontinuity encountered at r=1.14000009e+00 (|T^5| = 8.23341106e+00) ==> Suspected discontinuity encountered at r=1.15000009e+00 (|T^5| = 6.91691120e+00) ==> Suspected discontinuity encountered at r=1.16000009e+00 (|T^5| = 5.81863926e+00) ==> Suspected discontinuity encountered at r=1.17000009e+00 (|T^5| = 4.90365561e+00) ==> Suspected discontinuity encountered at r=1.18000009e+00 (|T^5| = 4.13760085e+00) ==> Suspected discontinuity encountered at r=1.19000009e+00 (|T^5| = 3.49618294e+00) ==> Suspected discontinuity encountered at r=1.20000009e+00 (|T^5| = 2.95873771e+00) ==> Suspected discontinuity encountered at r=1.21000009e+00 (|T^5| = 2.50735283e+00) ==> Suspected discontinuity encountered at r=1.22000009e+00 (|T^5| = 2.12679165e+00) ==> Suspected discontinuity encountered at r=1.23000009e+00 (|T^5| = 1.80741316e+00) ==> Suspected discontinuity encountered at r=1.24000009e+00 (|T^5| = 1.53817454e+00) ==> Suspected discontinuity encountered at r=1.25000009e+00 (|T^5| = 1.30902212e+00) ==> Suspected discontinuity encountered at r=1.26000009e+00 (|T^5| = 1.11747200e+00) ----------------------------------------------------------------------------------------------------- DIMER Cl--Og ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.58999699e+00 -2.94243139e-01 32 64 none Cutoff separation: 9.22971499e+00 -1.45857160e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.45857160e-12 yes 1st-Deriv 1.86886196e-04 ** NO ** 2nd-Deriv -1.41678870e-04 ** NO ** 3rd-Deriv 1.22718784e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.29500,9.22971] at 794 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ClOg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ClOg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClOg.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClOg.dat") ==> Suspected discontinuity encountered at r=1.31499850e+00 (|T^5| = 5.31064776e+00) ==> Suspected discontinuity encountered at r=1.32499850e+00 (|T^5| = 4.56278938e+00) ==> Suspected discontinuity encountered at r=1.33499850e+00 (|T^5| = 3.92901915e+00) ==> Suspected discontinuity encountered at r=1.34499850e+00 (|T^5| = 3.38522381e+00) ==> Suspected discontinuity encountered at r=1.35499850e+00 (|T^5| = 2.92197921e+00) ==> Suspected discontinuity encountered at r=1.36499850e+00 (|T^5| = 2.52194041e+00) ==> Suspected discontinuity encountered at r=1.37499850e+00 (|T^5| = 2.18097531e+00) ==> Suspected discontinuity encountered at r=1.38499850e+00 (|T^5| = 1.88701630e+00) ==> Suspected discontinuity encountered at r=1.39499850e+00 (|T^5| = 1.63467735e+00) ==> Suspected discontinuity encountered at r=1.40499850e+00 (|T^5| = 1.41958320e+00) ==> Suspected discontinuity encountered at r=1.41499850e+00 (|T^5| = 1.22906112e+00) ==> Suspected discontinuity encountered at r=1.42499850e+00 (|T^5| = 1.07110732e+00) ----------------------------------------------------------------------------------------------------- DIMER Cl--Os ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.45999905e+00 -4.36724387e+00 32 64 none Cutoff separation: 8.76646500e+00 -2.86156602e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -2.86156602e-12 yes 1st-Deriv 2.92037693e-03 ** NO ** 2nd-Deriv -2.33093712e-03 ** NO ** 3rd-Deriv 2.12569184e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.23000,8.76646] at 754 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ClOs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ClOs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClOs.dat") ==> Suspected discontinuity encountered at r=1.24999952e+00 (|T^5| = 7.69969847e+00) ==> Suspected discontinuity encountered at r=1.25999952e+00 (|T^5| = 6.62097955e+00) ==> Suspected discontinuity encountered at r=1.26999952e+00 (|T^5| = 5.70038537e+00) ==> Suspected discontinuity encountered at r=1.27999952e+00 (|T^5| = 4.91337869e+00) ==> Suspected discontinuity encountered at r=1.28999952e+00 (|T^5| = 4.23995940e+00) ==> Suspected discontinuity encountered at r=1.29999952e+00 (|T^5| = 3.66298264e+00) ==> Suspected discontinuity encountered at r=1.30999952e+00 (|T^5| = 3.16805987e+00) ==> Suspected discontinuity encountered at r=1.31999952e+00 (|T^5| = 2.74299327e+00) ==> Suspected discontinuity encountered at r=1.32999952e+00 (|T^5| = 2.37755527e+00) ==> Suspected discontinuity encountered at r=1.33999952e+00 (|T^5| = 2.06298773e+00) ==> Suspected discontinuity encountered at r=1.34999952e+00 (|T^5| = 1.79191557e+00) ==> Suspected discontinuity encountered at r=1.35999952e+00 (|T^5| = 1.55809221e+00) ==> Suspected discontinuity encountered at r=1.36999952e+00 (|T^5| = 1.35614300e+00) ==> Suspected discontinuity encountered at r=1.37999952e+00 (|T^5| = 1.18154048e+00) ==> Suspected discontinuity encountered at r=1.38999952e+00 (|T^5| = 1.03048524e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClOs.dat") ==> Suspected discontinuity encountered at r=1.24999952e+00 (|T^5| = 1.16641826e+02) ==> Suspected discontinuity encountered at r=1.25999952e+00 (|T^5| = 9.95469818e+01) ==> Suspected discontinuity encountered at r=1.26999952e+00 (|T^5| = 8.50261528e+01) ==> Suspected discontinuity encountered at r=1.27999952e+00 (|T^5| = 7.26894100e+01) ==> Suspected discontinuity encountered at r=1.28999952e+00 (|T^5| = 6.22607336e+01) ==> Suspected discontinuity encountered at r=1.29999952e+00 (|T^5| = 5.33959312e+01) ==> Suspected discontinuity encountered at r=1.30999952e+00 (|T^5| = 4.58148519e+01) ==> Suspected discontinuity encountered at r=1.31999952e+00 (|T^5| = 3.93433110e+01) ==> Suspected discontinuity encountered at r=1.32999952e+00 (|T^5| = 3.38920975e+01) ==> Suspected discontinuity encountered at r=1.33999952e+00 (|T^5| = 2.91595081e+01) ==> Suspected discontinuity encountered at r=1.34999952e+00 (|T^5| = 2.51401076e+01) ==> Suspected discontinuity encountered at r=1.35999952e+00 (|T^5| = 2.17340775e+01) ==> Suspected discontinuity encountered at r=1.36999952e+00 (|T^5| = 1.87295272e+01) ==> Suspected discontinuity encountered at r=1.37999952e+00 (|T^5| = 1.62406038e+01) ==> Suspected discontinuity encountered at r=1.38999952e+00 (|T^5| = 1.40463891e+01) ==> Suspected discontinuity encountered at r=1.39999952e+00 (|T^5| = 1.21688678e+01) ==> Suspected discontinuity encountered at r=1.40999952e+00 (|T^5| = 1.05733894e+01) ==> Suspected discontinuity encountered at r=1.41999952e+00 (|T^5| = 9.17842191e+00) ==> Suspected discontinuity encountered at r=1.42999952e+00 (|T^5| = 7.97177833e+00) ==> Suspected discontinuity encountered at r=1.43999952e+00 (|T^5| = 6.94312432e+00) ==> Suspected discontinuity encountered at r=1.44999952e+00 (|T^5| = 6.05098032e+00) ==> Suspected discontinuity encountered at r=1.45999952e+00 (|T^5| = 5.26931276e+00) ==> Suspected discontinuity encountered at r=1.46999952e+00 (|T^5| = 4.60259146e+00) ==> Suspected discontinuity encountered at r=1.47999952e+00 (|T^5| = 4.02057323e+00) ==> Suspected discontinuity encountered at r=1.48999952e+00 (|T^5| = 3.50826659e+00) ==> Suspected discontinuity encountered at r=1.49999952e+00 (|T^5| = 3.08270076e+00) ==> Suspected discontinuity encountered at r=1.50999952e+00 (|T^5| = 2.68764178e+00) ==> Suspected discontinuity encountered at r=1.51999952e+00 (|T^5| = 2.36200295e+00) ==> Suspected discontinuity encountered at r=1.52999952e+00 (|T^5| = 2.07245852e+00) ==> Suspected discontinuity encountered at r=1.53999952e+00 (|T^5| = 1.81772768e+00) ==> Suspected discontinuity encountered at r=1.54999952e+00 (|T^5| = 1.59796539e+00) ==> Suspected discontinuity encountered at r=1.55999952e+00 (|T^5| = 1.40706081e+00) ==> Suspected discontinuity encountered at r=1.56999952e+00 (|T^5| = 1.23715910e+00) ==> Suspected discontinuity encountered at r=1.57999952e+00 (|T^5| = 1.08832792e+00) ----------------------------------------------------------------------------------------------------- DIMER Cl--P ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.08999627e+00 -4.74437810e+00 32 64 none Cutoff separation: 7.44790999e+00 -2.52760226e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -2.52760226e-11 yes 1st-Deriv 3.73426194e-03 ** NO ** 2nd-Deriv -3.50821749e-03 ** NO ** 3rd-Deriv 3.76570537e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.04500,7.44791] at 641 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ClP.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ClP.dat") ==> Suspected discontinuity encountered at r=1.06499814e+00 (|T^5| = 1.45666618e+00) ==> Suspected discontinuity encountered at r=1.07499814e+00 (|T^5| = 1.23184645e+00) ==> Suspected discontinuity encountered at r=1.08499814e+00 (|T^5| = 1.04333342e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClP.dat") ==> Suspected discontinuity encountered at r=1.06499814e+00 (|T^5| = 2.45321207e+01) ==> Suspected discontinuity encountered at r=1.07499814e+00 (|T^5| = 2.05540352e+01) ==> Suspected discontinuity encountered at r=1.08499814e+00 (|T^5| = 1.72491036e+01) ==> Suspected discontinuity encountered at r=1.09499814e+00 (|T^5| = 1.44988365e+01) ==> Suspected discontinuity encountered at r=1.10499814e+00 (|T^5| = 1.22061862e+01) ==> Suspected discontinuity encountered at r=1.11499814e+00 (|T^5| = 1.02919145e+01) ==> Suspected discontinuity encountered at r=1.12499814e+00 (|T^5| = 8.69110287e+00) ==> Suspected discontinuity encountered at r=1.13499814e+00 (|T^5| = 7.35006870e+00) ==> Suspected discontinuity encountered at r=1.14499814e+00 (|T^5| = 6.22520717e+00) ==> Suspected discontinuity encountered at r=1.15499814e+00 (|T^5| = 5.27993476e+00) ==> Suspected discontinuity encountered at r=1.16499814e+00 (|T^5| = 4.48461727e+00) ==> Suspected discontinuity encountered at r=1.17499814e+00 (|T^5| = 3.81434347e+00) ==> Suspected discontinuity encountered at r=1.18499814e+00 (|T^5| = 3.24868355e+00) ==> Suspected discontinuity encountered at r=1.19499814e+00 (|T^5| = 2.77063054e+00) ==> Suspected discontinuity encountered at r=1.20499814e+00 (|T^5| = 2.36602591e+00) ==> Suspected discontinuity encountered at r=1.21499814e+00 (|T^5| = 2.02314171e+00) ==> Suspected discontinuity encountered at r=1.22499814e+00 (|T^5| = 1.73214880e+00) ==> Suspected discontinuity encountered at r=1.23499814e+00 (|T^5| = 1.48486788e+00) ==> Suspected discontinuity encountered at r=1.24499814e+00 (|T^5| = 1.27446530e+00) ==> Suspected discontinuity encountered at r=1.25499814e+00 (|T^5| = 1.09520056e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClP.dat") ==> Suspected discontinuity encountered at r=1.06499814e+00 (|T^5| = 4.36105041e+02) ==> Suspected discontinuity encountered at r=1.07499814e+00 (|T^5| = 3.61914212e+02) ==> Suspected discontinuity encountered at r=1.08499814e+00 (|T^5| = 3.01057077e+02) ==> Suspected discontinuity encountered at r=1.09499814e+00 (|T^5| = 2.50657106e+02) ==> Suspected discontinuity encountered at r=1.10499814e+00 (|T^5| = 2.09184429e+02) ==> Suspected discontinuity encountered at r=1.11499814e+00 (|T^5| = 1.74755895e+02) ==> Suspected discontinuity encountered at r=1.12499814e+00 (|T^5| = 1.46314807e+02) ==> Suspected discontinuity encountered at r=1.13499814e+00 (|T^5| = 1.22619771e+02) ==> Suspected discontinuity encountered at r=1.14499814e+00 (|T^5| = 1.02977159e+02) ==> Suspected discontinuity encountered at r=1.15499814e+00 (|T^5| = 8.65634740e+01) ==> Suspected discontinuity encountered at r=1.16499814e+00 (|T^5| = 7.29189209e+01) ==> Suspected discontinuity encountered at r=1.17499814e+00 (|T^5| = 6.14896837e+01) ==> Suspected discontinuity encountered at r=1.18499814e+00 (|T^5| = 5.19151365e+01) ==> Suspected discontinuity encountered at r=1.19499814e+00 (|T^5| = 4.39426597e+01) ==> Suspected discontinuity encountered at r=1.20499814e+00 (|T^5| = 3.71709029e+01) ==> Suspected discontinuity encountered at r=1.21499814e+00 (|T^5| = 3.15674616e+01) ==> Suspected discontinuity encountered at r=1.22499814e+00 (|T^5| = 2.67782047e+01) ==> Suspected discontinuity encountered at r=1.23499814e+00 (|T^5| = 2.27838951e+01) ==> Suspected discontinuity encountered at r=1.24499814e+00 (|T^5| = 1.93968776e+01) ==> Suspected discontinuity encountered at r=1.25499814e+00 (|T^5| = 1.65379839e+01) ==> Suspected discontinuity encountered at r=1.26499814e+00 (|T^5| = 1.41120587e+01) ==> Suspected discontinuity encountered at r=1.27499814e+00 (|T^5| = 1.20676802e+01) ==> Suspected discontinuity encountered at r=1.28499814e+00 (|T^5| = 1.03217458e+01) ==> Suspected discontinuity encountered at r=1.29499814e+00 (|T^5| = 8.84892391e+00) ==> Suspected discontinuity encountered at r=1.30499814e+00 (|T^5| = 7.58172229e+00) ==> Suspected discontinuity encountered at r=1.31499814e+00 (|T^5| = 6.51822809e+00) ==> Suspected discontinuity encountered at r=1.32499814e+00 (|T^5| = 5.60096876e+00) ==> Suspected discontinuity encountered at r=1.33499814e+00 (|T^5| = 4.82171652e+00) ==> Suspected discontinuity encountered at r=1.34499814e+00 (|T^5| = 4.15357852e+00) ==> Suspected discontinuity encountered at r=1.35499814e+00 (|T^5| = 3.58432554e+00) ==> Suspected discontinuity encountered at r=1.36499814e+00 (|T^5| = 3.09358673e+00) ==> Suspected discontinuity encountered at r=1.37499814e+00 (|T^5| = 2.67597576e+00) ==> Suspected discontinuity encountered at r=1.38499814e+00 (|T^5| = 2.31536752e+00) ==> Suspected discontinuity encountered at r=1.39499814e+00 (|T^5| = 2.00425961e+00) ==> Suspected discontinuity encountered at r=1.40499814e+00 (|T^5| = 1.74076696e+00) ==> Suspected discontinuity encountered at r=1.41499814e+00 (|T^5| = 1.50750824e+00) ==> Suspected discontinuity encountered at r=1.42499814e+00 (|T^5| = 1.31262969e+00) ==> Suspected discontinuity encountered at r=1.43499814e+00 (|T^5| = 1.14132691e+00) ==> Suspected discontinuity encountered at r=7.41499814e+00 (|T^5| = 3.86440670e+01) ----------------------------------------------------------------------------------------------------- DIMER Cl--Pa ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.01999537e+00 -2.28758074e+00 34 68 none Cutoff separation: 1.07620650e+01 -6.39020954e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -6.39020954e-12 yes 1st-Deriv 1.24605774e-03 ** NO ** 2nd-Deriv -8.10137451e-04 ** NO ** 3rd-Deriv 6.01807140e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.51000,10.76206] at 926 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ClPa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ClPa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClPa.dat") ==> Suspected discontinuity encountered at r=1.52999768e+00 (|T^5| = 1.02788848e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClPa.dat") ==> Suspected discontinuity encountered at r=1.52999768e+00 (|T^5| = 1.27417382e+01) ==> Suspected discontinuity encountered at r=1.53999768e+00 (|T^5| = 1.11984588e+01) ==> Suspected discontinuity encountered at r=1.54999768e+00 (|T^5| = 9.79083944e+00) ==> Suspected discontinuity encountered at r=1.55999768e+00 (|T^5| = 8.67203994e+00) ==> Suspected discontinuity encountered at r=1.56999768e+00 (|T^5| = 7.59749208e+00) ==> Suspected discontinuity encountered at r=1.57999768e+00 (|T^5| = 6.69821606e+00) ==> Suspected discontinuity encountered at r=1.58999768e+00 (|T^5| = 5.92241765e+00) ==> Suspected discontinuity encountered at r=1.59999768e+00 (|T^5| = 5.21198131e+00) ==> Suspected discontinuity encountered at r=1.60999768e+00 (|T^5| = 4.60009114e+00) ==> Suspected discontinuity encountered at r=1.61999768e+00 (|T^5| = 4.07644057e+00) ==> Suspected discontinuity encountered at r=1.62999768e+00 (|T^5| = 3.60130444e+00) ==> Suspected discontinuity encountered at r=1.63999768e+00 (|T^5| = 3.18647192e+00) ==> Suspected discontinuity encountered at r=1.64999768e+00 (|T^5| = 2.81924021e+00) ==> Suspected discontinuity encountered at r=1.65999768e+00 (|T^5| = 2.51140775e+00) ==> Suspected discontinuity encountered at r=1.66999768e+00 (|T^5| = 2.20503361e+00) ==> Suspected discontinuity encountered at r=1.67999768e+00 (|T^5| = 1.98623178e+00) ==> Suspected discontinuity encountered at r=1.68999768e+00 (|T^5| = 1.73843856e+00) ==> Suspected discontinuity encountered at r=1.69999768e+00 (|T^5| = 1.55399256e+00) ==> Suspected discontinuity encountered at r=1.70999768e+00 (|T^5| = 1.41572719e+00) ==> Suspected discontinuity encountered at r=1.71999768e+00 (|T^5| = 1.19350852e+00) ==> Suspected discontinuity encountered at r=1.72999768e+00 (|T^5| = 1.10914273e+00) ==> Suspected discontinuity encountered at r=1.07299977e+01 (|T^5| = 2.06612076e+01) ----------------------------------------------------------------------------------------------------- DIMER Cl--Pb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.47999572e+00 -1.96050189e+00 32 64 none Cutoff separation: 8.83771500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.30042759e-03 ** NO ** 2nd-Deriv -1.02960030e-03 ** NO ** 3rd-Deriv 9.31177162e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.24000,8.83772] at 760 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ClPb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ClPb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClPb.dat") ==> Suspected discontinuity encountered at r=1.25999786e+00 (|T^5| = 3.27574859e+00) ==> Suspected discontinuity encountered at r=1.26999786e+00 (|T^5| = 2.82021604e+00) ==> Suspected discontinuity encountered at r=1.27999786e+00 (|T^5| = 2.43087986e+00) ==> Suspected discontinuity encountered at r=1.28999786e+00 (|T^5| = 2.09772103e+00) ==> Suspected discontinuity encountered at r=1.29999786e+00 (|T^5| = 1.81225748e+00) ==> Suspected discontinuity encountered at r=1.30999786e+00 (|T^5| = 1.56739103e+00) ==> Suspected discontinuity encountered at r=1.31999786e+00 (|T^5| = 1.35710464e+00) ==> Suspected discontinuity encountered at r=1.32999786e+00 (|T^5| = 1.17630028e+00) ==> Suspected discontinuity encountered at r=1.33999786e+00 (|T^5| = 1.02067437e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClPb.dat") ==> Suspected discontinuity encountered at r=1.25999786e+00 (|T^5| = 4.92228341e+01) ==> Suspected discontinuity encountered at r=1.26999786e+00 (|T^5| = 4.20787571e+01) ==> Suspected discontinuity encountered at r=1.27999786e+00 (|T^5| = 3.59569458e+01) ==> Suspected discontinuity encountered at r=1.28999786e+00 (|T^5| = 3.08200363e+01) ==> Suspected discontinuity encountered at r=1.29999786e+00 (|T^5| = 2.63892912e+01) ==> Suspected discontinuity encountered at r=1.30999786e+00 (|T^5| = 2.26845857e+01) ==> Suspected discontinuity encountered at r=1.31999786e+00 (|T^5| = 1.94635627e+01) ==> Suspected discontinuity encountered at r=1.32999786e+00 (|T^5| = 1.67658734e+01) ==> Suspected discontinuity encountered at r=1.33999786e+00 (|T^5| = 1.44203422e+01) ==> Suspected discontinuity encountered at r=1.34999786e+00 (|T^5| = 1.24551989e+01) ==> Suspected discontinuity encountered at r=1.35999786e+00 (|T^5| = 1.07282516e+01) ==> Suspected discontinuity encountered at r=1.36999786e+00 (|T^5| = 9.28910999e+00) ==> Suspected discontinuity encountered at r=1.37999786e+00 (|T^5| = 8.01914553e+00) ==> Suspected discontinuity encountered at r=1.38999786e+00 (|T^5| = 6.95913350e+00) ==> Suspected discontinuity encountered at r=1.39999786e+00 (|T^5| = 6.01662354e+00) ==> Suspected discontinuity encountered at r=1.40999786e+00 (|T^5| = 5.23349651e+00) ==> Suspected discontinuity encountered at r=1.41999786e+00 (|T^5| = 4.53543222e+00) ==> Suspected discontinuity encountered at r=1.42999786e+00 (|T^5| = 3.94899507e+00) ==> Suspected discontinuity encountered at r=1.43999786e+00 (|T^5| = 3.43716837e+00) ==> Suspected discontinuity encountered at r=1.44999786e+00 (|T^5| = 2.98734359e+00) ==> Suspected discontinuity encountered at r=1.45999786e+00 (|T^5| = 2.61162157e+00) ==> Suspected discontinuity encountered at r=1.46999786e+00 (|T^5| = 2.27569352e+00) ==> Suspected discontinuity encountered at r=1.47999786e+00 (|T^5| = 1.98996259e+00) ==> Suspected discontinuity encountered at r=1.48999786e+00 (|T^5| = 1.73493049e+00) ==> Suspected discontinuity encountered at r=1.49999786e+00 (|T^5| = 1.52505323e+00) ==> Suspected discontinuity encountered at r=1.50999786e+00 (|T^5| = 1.33087927e+00) ==> Suspected discontinuity encountered at r=1.51999786e+00 (|T^5| = 1.16794277e+00) ==> Suspected discontinuity encountered at r=1.52999786e+00 (|T^5| = 1.02520596e+00) ----------------------------------------------------------------------------------------------------- DIMER Cl--Pd ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.40999898e+00 -2.47678146e+00 33 66 none Cutoff separation: 8.58826000e+00 -4.70180882e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -4.70180882e-12 yes 1st-Deriv 1.69061964e-03 ** NO ** 2nd-Deriv -1.37738984e-03 ** NO ** 3rd-Deriv 1.28217097e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.20500,8.58826] at 739 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ClPd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ClPd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClPd.dat") ==> Suspected discontinuity encountered at r=1.22499949e+00 (|T^5| = 5.00329831e+00) ==> Suspected discontinuity encountered at r=1.23499949e+00 (|T^5| = 4.28927342e+00) ==> Suspected discontinuity encountered at r=1.24499949e+00 (|T^5| = 3.68172853e+00) ==> Suspected discontinuity encountered at r=1.25499949e+00 (|T^5| = 3.16408629e+00) ==> Suspected discontinuity encountered at r=1.26499949e+00 (|T^5| = 2.72241368e+00) ==> Suspected discontinuity encountered at r=1.27499949e+00 (|T^5| = 2.34526139e+00) ==> Suspected discontinuity encountered at r=1.28499949e+00 (|T^5| = 2.02260814e+00) ==> Suspected discontinuity encountered at r=1.29499949e+00 (|T^5| = 1.74637792e+00) ==> Suspected discontinuity encountered at r=1.30499949e+00 (|T^5| = 1.50957415e+00) ==> Suspected discontinuity encountered at r=1.31499949e+00 (|T^5| = 1.30630769e+00) ==> Suspected discontinuity encountered at r=1.32499949e+00 (|T^5| = 1.13164757e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClPd.dat") ==> Suspected discontinuity encountered at r=1.22499949e+00 (|T^5| = 7.73641197e+01) ==> Suspected discontinuity encountered at r=1.23499949e+00 (|T^5| = 6.57818984e+01) ==> Suspected discontinuity encountered at r=1.24499949e+00 (|T^5| = 5.59959625e+01) ==> Suspected discontinuity encountered at r=1.25499949e+00 (|T^5| = 4.77694967e+01) ==> Suspected discontinuity encountered at r=1.26499949e+00 (|T^5| = 4.07557599e+01) ==> Suspected discontinuity encountered at r=1.27499949e+00 (|T^5| = 3.48491930e+01) ==> Suspected discontinuity encountered at r=1.28499949e+00 (|T^5| = 2.98182844e+01) ==> Suspected discontinuity encountered at r=1.29499949e+00 (|T^5| = 2.55368805e+01) ==> Suspected discontinuity encountered at r=1.30499949e+00 (|T^5| = 2.19221979e+01) ==> Suspected discontinuity encountered at r=1.31499949e+00 (|T^5| = 1.88228206e+01) ==> Suspected discontinuity encountered at r=1.32499949e+00 (|T^5| = 1.61764491e+01) ==> Suspected discontinuity encountered at r=1.33499949e+00 (|T^5| = 1.39310531e+01) ==> Suspected discontinuity encountered at r=1.34499949e+00 (|T^5| = 1.20002480e+01) ==> Suspected discontinuity encountered at r=1.35499949e+00 (|T^5| = 1.03572197e+01) ==> Suspected discontinuity encountered at r=1.36499949e+00 (|T^5| = 8.94230060e+00) ==> Suspected discontinuity encountered at r=1.37499949e+00 (|T^5| = 7.72566617e+00) ==> Suspected discontinuity encountered at r=1.38499949e+00 (|T^5| = 6.69773843e+00) ==> Suspected discontinuity encountered at r=1.39499949e+00 (|T^5| = 5.79076255e+00) ==> Suspected discontinuity encountered at r=1.40499949e+00 (|T^5| = 5.02789592e+00) ==> Suspected discontinuity encountered at r=1.41499949e+00 (|T^5| = 4.36230219e+00) ==> Suspected discontinuity encountered at r=1.42499949e+00 (|T^5| = 3.79528006e+00) ==> Suspected discontinuity encountered at r=1.43499949e+00 (|T^5| = 3.29323143e+00) ==> Suspected discontinuity encountered at r=1.44499949e+00 (|T^5| = 2.87332773e+00) ==> Suspected discontinuity encountered at r=1.45499949e+00 (|T^5| = 2.50280525e+00) ==> Suspected discontinuity encountered at r=1.46499949e+00 (|T^5| = 2.18148358e+00) ==> Suspected discontinuity encountered at r=1.47499949e+00 (|T^5| = 1.90604881e+00) ==> Suspected discontinuity encountered at r=1.48499949e+00 (|T^5| = 1.66527671e+00) ==> Suspected discontinuity encountered at r=1.49499949e+00 (|T^5| = 1.45565562e+00) ==> Suspected discontinuity encountered at r=1.50499949e+00 (|T^5| = 1.27690364e+00) ==> Suspected discontinuity encountered at r=1.51499949e+00 (|T^5| = 1.11521122e+00) ==> Suspected discontinuity encountered at r=8.55499949e+00 (|T^5| = 1.04347794e+01) ----------------------------------------------------------------------------------------------------- DIMER Cl--Pm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.00999984e+00 -3.80834255e+00 34 68 none Cutoff separation: 1.07264150e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.08135302e-03 ** NO ** 2nd-Deriv -1.35788565e-03 ** NO ** 3rd-Deriv 1.01136949e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.50500,10.72642] at 923 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ClPm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ClPm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClPm.dat") ==> Suspected discontinuity encountered at r=1.52499992e+00 (|T^5| = 1.74965498e+00) ==> Suspected discontinuity encountered at r=1.53499992e+00 (|T^5| = 1.54584207e+00) ==> Suspected discontinuity encountered at r=1.54499992e+00 (|T^5| = 1.36689353e+00) ==> Suspected discontinuity encountered at r=1.55499992e+00 (|T^5| = 1.20952427e+00) ==> Suspected discontinuity encountered at r=1.56499992e+00 (|T^5| = 1.07118922e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClPm.dat") ==> Suspected discontinuity encountered at r=1.52499992e+00 (|T^5| = 2.18184915e+01) ==> Suspected discontinuity encountered at r=1.53499992e+00 (|T^5| = 1.90424158e+01) ==> Suspected discontinuity encountered at r=1.54499992e+00 (|T^5| = 1.67579931e+01) ==> Suspected discontinuity encountered at r=1.55499992e+00 (|T^5| = 1.47884159e+01) ==> Suspected discontinuity encountered at r=1.56499992e+00 (|T^5| = 1.29185412e+01) ==> Suspected discontinuity encountered at r=1.57499992e+00 (|T^5| = 1.14644683e+01) ==> Suspected discontinuity encountered at r=1.58499992e+00 (|T^5| = 1.00343715e+01) ==> Suspected discontinuity encountered at r=1.59499992e+00 (|T^5| = 8.91786182e+00) ==> Suspected discontinuity encountered at r=1.60499992e+00 (|T^5| = 7.81754754e+00) ==> Suspected discontinuity encountered at r=1.61499992e+00 (|T^5| = 6.92690349e+00) ==> Suspected discontinuity encountered at r=1.62499992e+00 (|T^5| = 6.14148084e+00) ==> Suspected discontinuity encountered at r=1.63499992e+00 (|T^5| = 5.40219258e+00) ==> Suspected discontinuity encountered at r=1.64499992e+00 (|T^5| = 4.80014177e+00) ==> Suspected discontinuity encountered at r=1.65499992e+00 (|T^5| = 4.25674542e+00) ==> Suspected discontinuity encountered at r=1.66499992e+00 (|T^5| = 3.77996477e+00) ==> Suspected discontinuity encountered at r=1.67499992e+00 (|T^5| = 3.32107490e+00) ==> Suspected discontinuity encountered at r=1.68499992e+00 (|T^5| = 2.98465882e+00) ==> Suspected discontinuity encountered at r=1.69499992e+00 (|T^5| = 2.63479216e+00) ==> Suspected discontinuity encountered at r=1.70499992e+00 (|T^5| = 2.36911694e+00) ==> Suspected discontinuity encountered at r=1.71499992e+00 (|T^5| = 2.07351799e+00) ==> Suspected discontinuity encountered at r=1.72499992e+00 (|T^5| = 1.85177038e+00) ==> Suspected discontinuity encountered at r=1.73499992e+00 (|T^5| = 1.66024401e+00) ==> Suspected discontinuity encountered at r=1.74499992e+00 (|T^5| = 1.48811041e+00) ==> Suspected discontinuity encountered at r=1.75499992e+00 (|T^5| = 1.31085532e+00) ==> Suspected discontinuity encountered at r=1.76499992e+00 (|T^5| = 1.17943749e+00) ==> Suspected discontinuity encountered at r=1.77499992e+00 (|T^5| = 1.05356507e+00) ==> Suspected discontinuity encountered at r=1.06949999e+01 (|T^5| = 2.36872982e+01) ----------------------------------------------------------------------------------------------------- DIMER Cl--Po ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.42000011e+00 -2.91539088e+00 33 66 none Cutoff separation: 8.62390000e+00 -2.94121541e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -2.94121541e-12 yes 1st-Deriv 1.98178475e-03 ** NO ** 2nd-Deriv -1.60793660e-03 ** NO ** 3rd-Deriv 1.49059420e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.21000,8.62390] at 742 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ClPo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ClPo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClPo.dat") ==> Suspected discontinuity encountered at r=1.23000006e+00 (|T^5| = 5.72995062e+00) ==> Suspected discontinuity encountered at r=1.24000006e+00 (|T^5| = 4.91527953e+00) ==> Suspected discontinuity encountered at r=1.25000006e+00 (|T^5| = 4.22166037e+00) ==> Suspected discontinuity encountered at r=1.26000006e+00 (|T^5| = 3.63023658e+00) ==> Suspected discontinuity encountered at r=1.27000006e+00 (|T^5| = 3.12543034e+00) ==> Suspected discontinuity encountered at r=1.28000006e+00 (|T^5| = 2.69392967e+00) ==> Suspected discontinuity encountered at r=1.29000006e+00 (|T^5| = 2.32470999e+00) ==> Suspected discontinuity encountered at r=1.30000006e+00 (|T^5| = 2.00831391e+00) ==> Suspected discontinuity encountered at r=1.31000006e+00 (|T^5| = 1.73699103e+00) ==> Suspected discontinuity encountered at r=1.32000006e+00 (|T^5| = 1.50389057e+00) ==> Suspected discontinuity encountered at r=1.33000006e+00 (|T^5| = 1.30356041e+00) ==> Suspected discontinuity encountered at r=1.34000006e+00 (|T^5| = 1.13105580e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClPo.dat") ==> Suspected discontinuity encountered at r=1.23000006e+00 (|T^5| = 8.82825664e+01) ==> Suspected discontinuity encountered at r=1.24000006e+00 (|T^5| = 7.50310554e+01) ==> Suspected discontinuity encountered at r=1.25000006e+00 (|T^5| = 6.39954663e+01) ==> Suspected discontinuity encountered at r=1.26000006e+00 (|T^5| = 5.45670037e+01) ==> Suspected discontinuity encountered at r=1.27000006e+00 (|T^5| = 4.66107430e+01) ==> Suspected discontinuity encountered at r=1.28000006e+00 (|T^5| = 3.98757971e+01) ==> Suspected discontinuity encountered at r=1.29000006e+00 (|T^5| = 3.41267246e+01) ==> Suspected discontinuity encountered at r=1.30000006e+00 (|T^5| = 2.92800784e+01) ==> Suspected discontinuity encountered at r=1.31000006e+00 (|T^5| = 2.51061949e+01) ==> Suspected discontinuity encountered at r=1.32000006e+00 (|T^5| = 2.15955540e+01) ==> Suspected discontinuity encountered at r=1.33000006e+00 (|T^5| = 1.85658017e+01) ==> Suspected discontinuity encountered at r=1.34000006e+00 (|T^5| = 1.59938613e+01) ==> Suspected discontinuity encountered at r=1.35000006e+00 (|T^5| = 1.37858660e+01) ==> Suspected discontinuity encountered at r=1.36000006e+00 (|T^5| = 1.19077225e+01) ==> Suspected discontinuity encountered at r=1.37000006e+00 (|T^5| = 1.02799968e+01) ==> Suspected discontinuity encountered at r=1.38000006e+00 (|T^5| = 8.89663459e+00) ==> Suspected discontinuity encountered at r=1.39000006e+00 (|T^5| = 7.70162753e+00) ==> Suspected discontinuity encountered at r=1.40000006e+00 (|T^5| = 6.68282443e+00) ==> Suspected discontinuity encountered at r=1.41000006e+00 (|T^5| = 5.78228090e+00) ==> Suspected discontinuity encountered at r=1.42000006e+00 (|T^5| = 5.03681356e+00) ==> Suspected discontinuity encountered at r=1.43000006e+00 (|T^5| = 4.37678134e+00) ==> Suspected discontinuity encountered at r=1.44000006e+00 (|T^5| = 3.80128452e+00) ==> Suspected discontinuity encountered at r=1.45000006e+00 (|T^5| = 3.31754763e+00) ==> Suspected discontinuity encountered at r=1.46000006e+00 (|T^5| = 2.89051653e+00) ==> Suspected discontinuity encountered at r=1.47000006e+00 (|T^5| = 2.52289104e+00) ==> Suspected discontinuity encountered at r=1.48000006e+00 (|T^5| = 2.20240897e+00) ==> Suspected discontinuity encountered at r=1.49000006e+00 (|T^5| = 1.92768139e+00) ==> Suspected discontinuity encountered at r=1.50000006e+00 (|T^5| = 1.68641894e+00) ==> Suspected discontinuity encountered at r=1.51000006e+00 (|T^5| = 1.47439642e+00) ==> Suspected discontinuity encountered at r=1.52000006e+00 (|T^5| = 1.29482536e+00) ==> Suspected discontinuity encountered at r=1.53000006e+00 (|T^5| = 1.13685045e+00) ----------------------------------------------------------------------------------------------------- DIMER Cl--Pr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.04999877e+00 -2.41132179e+00 34 68 none Cutoff separation: 1.08689650e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.30055585e-03 ** NO ** 2nd-Deriv -8.37287721e-04 ** NO ** 3rd-Deriv 6.15626652e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.52500,10.86897] at 935 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ClPr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ClPr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClPr.dat") ==> Suspected discontinuity encountered at r=1.54499939e+00 (|T^5| = 1.01410296e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClPr.dat") ==> Suspected discontinuity encountered at r=1.54499939e+00 (|T^5| = 1.24553146e+01) ==> Suspected discontinuity encountered at r=1.55499939e+00 (|T^5| = 1.09293917e+01) ==> Suspected discontinuity encountered at r=1.56499939e+00 (|T^5| = 9.61017377e+00) ==> Suspected discontinuity encountered at r=1.57499939e+00 (|T^5| = 8.49809575e+00) ==> Suspected discontinuity encountered at r=1.58499939e+00 (|T^5| = 7.45400038e+00) ==> Suspected discontinuity encountered at r=1.59499939e+00 (|T^5| = 6.59898062e+00) ==> Suspected discontinuity encountered at r=1.60499939e+00 (|T^5| = 5.80857584e+00) ==> Suspected discontinuity encountered at r=1.61499939e+00 (|T^5| = 5.14884894e+00) ==> Suspected discontinuity encountered at r=1.62499939e+00 (|T^5| = 4.53750001e+00) ==> Suspected discontinuity encountered at r=1.63499939e+00 (|T^5| = 4.02179678e+00) ==> Suspected discontinuity encountered at r=1.64499939e+00 (|T^5| = 3.56104035e+00) ==> Suspected discontinuity encountered at r=1.65499939e+00 (|T^5| = 3.14929564e+00) ==> Suspected discontinuity encountered at r=1.66499939e+00 (|T^5| = 2.80397465e+00) ==> Suspected discontinuity encountered at r=1.67499939e+00 (|T^5| = 2.47947265e+00) ==> Suspected discontinuity encountered at r=1.68499939e+00 (|T^5| = 2.20369093e+00) ==> Suspected discontinuity encountered at r=1.69499939e+00 (|T^5| = 1.94494207e+00) ==> Suspected discontinuity encountered at r=1.70499939e+00 (|T^5| = 1.77840640e+00) ==> Suspected discontinuity encountered at r=1.71499939e+00 (|T^5| = 1.52358881e+00) ==> Suspected discontinuity encountered at r=1.72499939e+00 (|T^5| = 1.37739317e+00) ==> Suspected discontinuity encountered at r=1.73499939e+00 (|T^5| = 1.23585250e+00) ==> Suspected discontinuity encountered at r=1.74499939e+00 (|T^5| = 1.09791261e+00) ----------------------------------------------------------------------------------------------------- DIMER Cl--Pt ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.37999557e+00 -3.74839592e+00 33 66 none Cutoff separation: 8.48135500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.59083001e-03 ** NO ** 2nd-Deriv -2.13746085e-03 ** NO ** 3rd-Deriv 2.01434347e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.19000,8.48136] at 730 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ClPt.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ClPt.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClPt.dat") ==> Suspected discontinuity encountered at r=1.20999778e+00 (|T^5| = 8.22693740e+00) ==> Suspected discontinuity encountered at r=1.21999778e+00 (|T^5| = 7.03959419e+00) ==> Suspected discontinuity encountered at r=1.22999778e+00 (|T^5| = 6.03119831e+00) ==> Suspected discontinuity encountered at r=1.23999778e+00 (|T^5| = 5.17368608e+00) ==> Suspected discontinuity encountered at r=1.24999778e+00 (|T^5| = 4.44353524e+00) ==> Suspected discontinuity encountered at r=1.25999778e+00 (|T^5| = 3.82106737e+00) ==> Suspected discontinuity encountered at r=1.26999778e+00 (|T^5| = 3.28967326e+00) ==> Suspected discontinuity encountered at r=1.27999778e+00 (|T^5| = 2.83548676e+00) ==> Suspected discontinuity encountered at r=1.28999778e+00 (|T^5| = 2.44683815e+00) ==> Suspected discontinuity encountered at r=1.29999778e+00 (|T^5| = 2.11385031e+00) ==> Suspected discontinuity encountered at r=1.30999778e+00 (|T^5| = 1.82819970e+00) ==> Suspected discontinuity encountered at r=1.31999778e+00 (|T^5| = 1.58290186e+00) ==> Suspected discontinuity encountered at r=1.32999778e+00 (|T^5| = 1.37199428e+00) ==> Suspected discontinuity encountered at r=1.33999778e+00 (|T^5| = 1.19045520e+00) ==> Suspected discontinuity encountered at r=1.34999778e+00 (|T^5| = 1.03402908e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClPt.dat") ==> Suspected discontinuity encountered at r=1.20999778e+00 (|T^5| = 1.28822258e+02) ==> Suspected discontinuity encountered at r=1.21999778e+00 (|T^5| = 1.09235815e+02) ==> Suspected discontinuity encountered at r=1.22999778e+00 (|T^5| = 9.28968476e+01) ==> Suspected discontinuity encountered at r=1.23999778e+00 (|T^5| = 7.90181300e+01) ==> Suspected discontinuity encountered at r=1.24999778e+00 (|T^5| = 6.73360673e+01) ==> Suspected discontinuity encountered at r=1.25999778e+00 (|T^5| = 5.74234503e+01) ==> Suspected discontinuity encountered at r=1.26999778e+00 (|T^5| = 4.91062561e+01) ==> Suspected discontinuity encountered at r=1.27999778e+00 (|T^5| = 4.19227708e+01) ==> Suspected discontinuity encountered at r=1.28999778e+00 (|T^5| = 3.59649347e+01) ==> Suspected discontinuity encountered at r=1.29999778e+00 (|T^5| = 3.07785649e+01) ==> Suspected discontinuity encountered at r=1.30999778e+00 (|T^5| = 2.64714662e+01) ==> Suspected discontinuity encountered at r=1.31999778e+00 (|T^5| = 2.26826382e+01) ==> Suspected discontinuity encountered at r=1.32999778e+00 (|T^5| = 1.95808208e+01) ==> Suspected discontinuity encountered at r=1.33999778e+00 (|T^5| = 1.68169460e+01) ==> Suspected discontinuity encountered at r=1.34999778e+00 (|T^5| = 1.45114892e+01) ==> Suspected discontinuity encountered at r=1.35999778e+00 (|T^5| = 1.25270488e+01) ==> Suspected discontinuity encountered at r=1.36999778e+00 (|T^5| = 1.08394613e+01) ==> Suspected discontinuity encountered at r=1.37999778e+00 (|T^5| = 9.34741405e+00) ==> Suspected discontinuity encountered at r=1.38999778e+00 (|T^5| = 8.11239848e+00) ==> Suspected discontinuity encountered at r=1.39999778e+00 (|T^5| = 7.02762038e+00) ==> Suspected discontinuity encountered at r=1.40999778e+00 (|T^5| = 6.09590503e+00) ==> Suspected discontinuity encountered at r=1.41999778e+00 (|T^5| = 5.29631200e+00) ==> Suspected discontinuity encountered at r=1.42999778e+00 (|T^5| = 4.60437475e+00) ==> Suspected discontinuity encountered at r=1.43999778e+00 (|T^5| = 4.00368974e+00) ==> Suspected discontinuity encountered at r=1.44999778e+00 (|T^5| = 3.49087194e+00) ==> Suspected discontinuity encountered at r=1.45999778e+00 (|T^5| = 3.04244939e+00) ==> Suspected discontinuity encountered at r=1.46999778e+00 (|T^5| = 2.65628144e+00) ==> Suspected discontinuity encountered at r=1.47999778e+00 (|T^5| = 2.31500525e+00) ==> Suspected discontinuity encountered at r=1.48999778e+00 (|T^5| = 2.03182494e+00) ==> Suspected discontinuity encountered at r=1.49999778e+00 (|T^5| = 1.77355584e+00) ==> Suspected discontinuity encountered at r=1.50999778e+00 (|T^5| = 1.55110647e+00) ==> Suspected discontinuity encountered at r=1.51999778e+00 (|T^5| = 1.36542340e+00) ==> Suspected discontinuity encountered at r=1.52999778e+00 (|T^5| = 1.19241943e+00) ==> Suspected discontinuity encountered at r=1.53999778e+00 (|T^5| = 1.05092353e+00) ==> Suspected discontinuity encountered at r=8.44999778e+00 (|T^5| = 3.70735816e+01) ----------------------------------------------------------------------------------------------------- DIMER Cl--Pu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.88999742e+00 -1.44865399e+00 34 68 none Cutoff separation: 1.02987650e+01 -1.57228939e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.57228939e-12 yes 1st-Deriv 8.24606436e-04 ** NO ** 2nd-Deriv -5.60244650e-04 ** NO ** 3rd-Deriv 4.34897407e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.44500,10.29876] at 886 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ClPu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ClPu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClPu.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClPu.dat") ==> Suspected discontinuity encountered at r=1.46499871e+00 (|T^5| = 1.13131055e+01) ==> Suspected discontinuity encountered at r=1.47499871e+00 (|T^5| = 9.84413477e+00) ==> Suspected discontinuity encountered at r=1.48499871e+00 (|T^5| = 8.63689444e+00) ==> Suspected discontinuity encountered at r=1.49499871e+00 (|T^5| = 7.55096217e+00) ==> Suspected discontinuity encountered at r=1.50499871e+00 (|T^5| = 6.58852139e+00) ==> Suspected discontinuity encountered at r=1.51499871e+00 (|T^5| = 5.79319694e+00) ==> Suspected discontinuity encountered at r=1.52499871e+00 (|T^5| = 5.07889795e+00) ==> Suspected discontinuity encountered at r=1.53499871e+00 (|T^5| = 4.44587654e+00) ==> Suspected discontinuity encountered at r=1.54499871e+00 (|T^5| = 3.92131235e+00) ==> Suspected discontinuity encountered at r=1.55499871e+00 (|T^5| = 3.43962012e+00) ==> Suspected discontinuity encountered at r=1.56499871e+00 (|T^5| = 3.01971873e+00) ==> Suspected discontinuity encountered at r=1.57499871e+00 (|T^5| = 2.68041954e+00) ==> Suspected discontinuity encountered at r=1.58499871e+00 (|T^5| = 2.33804411e+00) ==> Suspected discontinuity encountered at r=1.59499871e+00 (|T^5| = 2.07995773e+00) ==> Suspected discontinuity encountered at r=1.60499871e+00 (|T^5| = 1.82789200e+00) ==> Suspected discontinuity encountered at r=1.61499871e+00 (|T^5| = 1.61664201e+00) ==> Suspected discontinuity encountered at r=1.62499871e+00 (|T^5| = 1.42909527e+00) ==> Suspected discontinuity encountered at r=1.63499871e+00 (|T^5| = 1.26679570e+00) ==> Suspected discontinuity encountered at r=1.64499871e+00 (|T^5| = 1.11874052e+00) ==> Suspected discontinuity encountered at r=1.02649987e+01 (|T^5| = 1.30628983e+00) ----------------------------------------------------------------------------------------------------- DIMER Cl--Ra ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.22999679e+00 -2.76612480e+00 34 68 none Cutoff separation: 1.15104150e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.40877165e-03 ** NO ** 2nd-Deriv -8.56414509e-04 ** NO ** 3rd-Deriv 5.94590936e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.61500,11.51042] at 990 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ClRa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ClRa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClRa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClRa.dat") ==> Suspected discontinuity encountered at r=1.63499839e+00 (|T^5| = 9.16653790e+00) ==> Suspected discontinuity encountered at r=1.64499839e+00 (|T^5| = 8.13216161e+00) ==> Suspected discontinuity encountered at r=1.65499839e+00 (|T^5| = 7.18853218e+00) ==> Suspected discontinuity encountered at r=1.66499839e+00 (|T^5| = 6.40669925e+00) ==> Suspected discontinuity encountered at r=1.67499839e+00 (|T^5| = 5.64957803e+00) ==> Suspected discontinuity encountered at r=1.68499839e+00 (|T^5| = 5.05145925e+00) ==> Suspected discontinuity encountered at r=1.69499839e+00 (|T^5| = 4.42398036e+00) ==> Suspected discontinuity encountered at r=1.70499839e+00 (|T^5| = 4.07624212e+00) ==> Suspected discontinuity encountered at r=1.71499839e+00 (|T^5| = 3.46226242e+00) ==> Suspected discontinuity encountered at r=1.72499839e+00 (|T^5| = 3.14815690e+00) ==> Suspected discontinuity encountered at r=1.73499839e+00 (|T^5| = 2.84053524e+00) ==> Suspected discontinuity encountered at r=1.74499839e+00 (|T^5| = 2.48939962e+00) ==> Suspected discontinuity encountered at r=1.75499839e+00 (|T^5| = 2.23165444e+00) ==> Suspected discontinuity encountered at r=1.76499839e+00 (|T^5| = 2.00131151e+00) ==> Suspected discontinuity encountered at r=1.77499839e+00 (|T^5| = 1.78305512e+00) ==> Suspected discontinuity encountered at r=1.78499839e+00 (|T^5| = 1.58475309e+00) ==> Suspected discontinuity encountered at r=1.79499839e+00 (|T^5| = 1.43413690e+00) ==> Suspected discontinuity encountered at r=1.80499839e+00 (|T^5| = 1.26999261e+00) ==> Suspected discontinuity encountered at r=1.81499839e+00 (|T^5| = 1.14262441e+00) ==> Suspected discontinuity encountered at r=1.82499839e+00 (|T^5| = 1.02999183e+00) ----------------------------------------------------------------------------------------------------- DIMER Cl--Rb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.21999565e+00 -1.44750330e+00 34 68 none Cutoff separation: 1.14747650e+01 -1.48163144e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.48163144e-12 yes 1st-Deriv 7.39499748e-04 ** NO ** 2nd-Deriv -4.50931297e-04 ** NO ** 3rd-Deriv 3.14167185e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.61000,11.47476] at 987 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ClRb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ClRb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClRb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClRb.dat") ==> Suspected discontinuity encountered at r=1.62999783e+00 (|T^5| = 4.93707158e+00) ==> Suspected discontinuity encountered at r=1.63999783e+00 (|T^5| = 4.34331737e+00) ==> Suspected discontinuity encountered at r=1.64999783e+00 (|T^5| = 3.86738095e+00) ==> Suspected discontinuity encountered at r=1.65999783e+00 (|T^5| = 3.40370093e+00) ==> Suspected discontinuity encountered at r=1.66999783e+00 (|T^5| = 3.04616980e+00) ==> Suspected discontinuity encountered at r=1.67999783e+00 (|T^5| = 2.69262390e+00) ==> Suspected discontinuity encountered at r=1.68999783e+00 (|T^5| = 2.38139228e+00) ==> Suspected discontinuity encountered at r=1.69999783e+00 (|T^5| = 2.12037761e+00) ==> Suspected discontinuity encountered at r=1.70999783e+00 (|T^5| = 1.94125691e+00) ==> Suspected discontinuity encountered at r=1.71999783e+00 (|T^5| = 1.61934000e+00) ==> Suspected discontinuity encountered at r=1.72999783e+00 (|T^5| = 1.53288198e+00) ==> Suspected discontinuity encountered at r=1.73999783e+00 (|T^5| = 1.32768258e+00) ==> Suspected discontinuity encountered at r=1.74999783e+00 (|T^5| = 1.19641492e+00) ==> Suspected discontinuity encountered at r=1.75999783e+00 (|T^5| = 1.06090381e+00) ----------------------------------------------------------------------------------------------------- DIMER Cl--Re ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.52999578e+00 -4.45658412e+00 32 64 none Cutoff separation: 9.01591499e+00 -1.92384095e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.92384095e-11 yes 1st-Deriv 2.89764771e-03 ** NO ** 2nd-Deriv -2.24880568e-03 ** NO ** 3rd-Deriv 1.99405149e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.26500,9.01591] at 776 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ClRe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ClRe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClRe.dat") ==> Suspected discontinuity encountered at r=1.28499789e+00 (|T^5| = 6.52230483e+00) ==> Suspected discontinuity encountered at r=1.29499789e+00 (|T^5| = 5.63160878e+00) ==> Suspected discontinuity encountered at r=1.30499789e+00 (|T^5| = 4.86805099e+00) ==> Suspected discontinuity encountered at r=1.31499789e+00 (|T^5| = 4.21261272e+00) ==> Suspected discontinuity encountered at r=1.32499789e+00 (|T^5| = 3.64944541e+00) ==> Suspected discontinuity encountered at r=1.33499789e+00 (|T^5| = 3.16493364e+00) ==> Suspected discontinuity encountered at r=1.34499789e+00 (|T^5| = 2.74771022e+00) ==> Suspected discontinuity encountered at r=1.35499789e+00 (|T^5| = 2.38786834e+00) ==> Suspected discontinuity encountered at r=1.36499789e+00 (|T^5| = 2.07740383e+00) ==> Suspected discontinuity encountered at r=1.37499789e+00 (|T^5| = 1.80904832e+00) ==> Suspected discontinuity encountered at r=1.38499789e+00 (|T^5| = 1.57696559e+00) ==> Suspected discontinuity encountered at r=1.39499789e+00 (|T^5| = 1.37600788e+00) ==> Suspected discontinuity encountered at r=1.40499789e+00 (|T^5| = 1.20181585e+00) ==> Suspected discontinuity encountered at r=1.41499789e+00 (|T^5| = 1.05067087e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClRe.dat") ==> Suspected discontinuity encountered at r=1.28499789e+00 (|T^5| = 9.62162757e+01) ==> Suspected discontinuity encountered at r=1.29499789e+00 (|T^5| = 8.22839574e+01) ==> Suspected discontinuity encountered at r=1.30499789e+00 (|T^5| = 7.07108353e+01) ==> Suspected discontinuity encountered at r=1.31499789e+00 (|T^5| = 6.06802849e+01) ==> Suspected discontinuity encountered at r=1.32499789e+00 (|T^5| = 5.21680847e+01) ==> Suspected discontinuity encountered at r=1.33499789e+00 (|T^5| = 4.49293195e+01) ==> Suspected discontinuity encountered at r=1.34499789e+00 (|T^5| = 3.86851338e+01) ==> Suspected discontinuity encountered at r=1.35499789e+00 (|T^5| = 3.34031552e+01) ==> Suspected discontinuity encountered at r=1.36499789e+00 (|T^5| = 2.88355312e+01) ==> Suspected discontinuity encountered at r=1.37499789e+00 (|T^5| = 2.49094403e+01) ==> Suspected discontinuity encountered at r=1.38499789e+00 (|T^5| = 2.16082245e+01) ==> Suspected discontinuity encountered at r=1.39499789e+00 (|T^5| = 1.86527553e+01) ==> Suspected discontinuity encountered at r=1.40499789e+00 (|T^5| = 1.62448296e+01) ==> Suspected discontinuity encountered at r=1.41499789e+00 (|T^5| = 1.40442819e+01) ==> Suspected discontinuity encountered at r=1.42499789e+00 (|T^5| = 1.22497591e+01) ==> Suspected discontinuity encountered at r=1.43499789e+00 (|T^5| = 1.06144885e+01) ==> Suspected discontinuity encountered at r=1.44499789e+00 (|T^5| = 9.27771980e+00) ==> Suspected discontinuity encountered at r=1.45499789e+00 (|T^5| = 8.05711053e+00) ==> Suspected discontinuity encountered at r=1.46499789e+00 (|T^5| = 7.04160573e+00) ==> Suspected discontinuity encountered at r=1.47499789e+00 (|T^5| = 6.15827990e+00) ==> Suspected discontinuity encountered at r=1.48499789e+00 (|T^5| = 5.35070830e+00) ==> Suspected discontinuity encountered at r=1.49499789e+00 (|T^5| = 4.71487432e+00) ==> Suspected discontinuity encountered at r=1.50499789e+00 (|T^5| = 4.10235387e+00) ==> Suspected discontinuity encountered at r=1.51499789e+00 (|T^5| = 3.61062916e+00) ==> Suspected discontinuity encountered at r=1.52499789e+00 (|T^5| = 3.15399790e+00) ==> Suspected discontinuity encountered at r=1.53499789e+00 (|T^5| = 2.77954627e+00) ==> Suspected discontinuity encountered at r=1.54499789e+00 (|T^5| = 2.43530196e+00) ==> Suspected discontinuity encountered at r=1.55499789e+00 (|T^5| = 2.13985195e+00) ==> Suspected discontinuity encountered at r=1.56499789e+00 (|T^5| = 1.88895774e+00) ==> Suspected discontinuity encountered at r=1.57499789e+00 (|T^5| = 1.65913926e+00) ==> Suspected discontinuity encountered at r=1.58499789e+00 (|T^5| = 1.46166991e+00) ==> Suspected discontinuity encountered at r=1.59499789e+00 (|T^5| = 1.29425868e+00) ==> Suspected discontinuity encountered at r=1.60499789e+00 (|T^5| = 1.13414255e+00) ==> Suspected discontinuity encountered at r=1.61499789e+00 (|T^5| = 1.01179077e+00) ==> Suspected discontinuity encountered at r=8.98499789e+00 (|T^5| = 2.60280480e+01) ----------------------------------------------------------------------------------------------------- DIMER Cl--Rf ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.58999699e+00 -3.67891863e+00 32 64 none Cutoff separation: 9.22971499e+00 -1.82365043e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.82365043e-11 yes 1st-Deriv 2.33663598e-03 ** NO ** 2nd-Deriv -1.77140930e-03 ** NO ** 3rd-Deriv 1.53435158e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.29500,9.22971] at 794 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ClRf.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ClRf.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClRf.dat") ==> Suspected discontinuity encountered at r=1.31499850e+00 (|T^5| = 4.60771723e+00) ==> Suspected discontinuity encountered at r=1.32499850e+00 (|T^5| = 3.99158913e+00) ==> Suspected discontinuity encountered at r=1.33499850e+00 (|T^5| = 3.46180210e+00) ==> Suspected discontinuity encountered at r=1.34499850e+00 (|T^5| = 3.00536794e+00) ==> Suspected discontinuity encountered at r=1.35499850e+00 (|T^5| = 2.61187173e+00) ==> Suspected discontinuity encountered at r=1.36499850e+00 (|T^5| = 2.27226337e+00) ==> Suspected discontinuity encountered at r=1.37499850e+00 (|T^5| = 1.97875822e+00) ==> Suspected discontinuity encountered at r=1.38499850e+00 (|T^5| = 1.72491067e+00) ==> Suspected discontinuity encountered at r=1.39499850e+00 (|T^5| = 1.50512642e+00) ==> Suspected discontinuity encountered at r=1.40499850e+00 (|T^5| = 1.31458698e+00) ==> Suspected discontinuity encountered at r=1.41499850e+00 (|T^5| = 1.14926631e+00) ==> Suspected discontinuity encountered at r=1.42499850e+00 (|T^5| = 1.00572652e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClRf.dat") ==> Suspected discontinuity encountered at r=1.31499850e+00 (|T^5| = 6.63982943e+01) ==> Suspected discontinuity encountered at r=1.32499850e+00 (|T^5| = 5.70506975e+01) ==> Suspected discontinuity encountered at r=1.33499850e+00 (|T^5| = 4.91188849e+01) ==> Suspected discontinuity encountered at r=1.34499850e+00 (|T^5| = 4.23344878e+01) ==> Suspected discontinuity encountered at r=1.35499850e+00 (|T^5| = 3.65245612e+01) ==> Suspected discontinuity encountered at r=1.36499850e+00 (|T^5| = 3.15386051e+01) ==> Suspected discontinuity encountered at r=1.37499850e+00 (|T^5| = 2.72637144e+01) ==> Suspected discontinuity encountered at r=1.38499850e+00 (|T^5| = 2.35960603e+01) ==> Suspected discontinuity encountered at r=1.39499850e+00 (|T^5| = 2.04380633e+01) ==> Suspected discontinuity encountered at r=1.40499850e+00 (|T^5| = 1.77476274e+01) ==> Suspected discontinuity encountered at r=1.41499850e+00 (|T^5| = 1.53690070e+01) ==> Suspected discontinuity encountered at r=1.42499850e+00 (|T^5| = 1.33907260e+01) ==> Suspected discontinuity encountered at r=1.43499850e+00 (|T^5| = 1.16285500e+01) ==> Suspected discontinuity encountered at r=1.44499850e+00 (|T^5| = 1.01198170e+01) ==> Suspected discontinuity encountered at r=1.45499850e+00 (|T^5| = 8.84007682e+00) ==> Suspected discontinuity encountered at r=1.46499850e+00 (|T^5| = 7.69104919e+00) ==> Suspected discontinuity encountered at r=1.47499850e+00 (|T^5| = 6.72574727e+00) ==> Suspected discontinuity encountered at r=1.48499850e+00 (|T^5| = 5.87303123e+00) ==> Suspected discontinuity encountered at r=1.49499850e+00 (|T^5| = 5.13957973e+00) ==> Suspected discontinuity encountered at r=1.50499850e+00 (|T^5| = 4.49613032e+00) ==> Suspected discontinuity encountered at r=1.51499850e+00 (|T^5| = 3.95056094e+00) ==> Suspected discontinuity encountered at r=1.52499850e+00 (|T^5| = 3.44691405e+00) ==> Suspected discontinuity encountered at r=1.53499850e+00 (|T^5| = 3.03933961e+00) ==> Suspected discontinuity encountered at r=1.54499850e+00 (|T^5| = 2.66779654e+00) ==> Suspected discontinuity encountered at r=1.55499850e+00 (|T^5| = 2.33547556e+00) ==> Suspected discontinuity encountered at r=1.56499850e+00 (|T^5| = 2.07266149e+00) ==> Suspected discontinuity encountered at r=1.57499850e+00 (|T^5| = 1.80988789e+00) ==> Suspected discontinuity encountered at r=1.58499850e+00 (|T^5| = 1.60260809e+00) ==> Suspected discontinuity encountered at r=1.59499850e+00 (|T^5| = 1.41074247e+00) ==> Suspected discontinuity encountered at r=1.60499850e+00 (|T^5| = 1.24761255e+00) ==> Suspected discontinuity encountered at r=1.61499850e+00 (|T^5| = 1.10062133e+00) ----------------------------------------------------------------------------------------------------- DIMER Cl--Rg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.22999535e+00 -3.04723389e+00 31 62 none Cutoff separation: 7.94681500e+00 -5.29762432e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -5.29762432e-12 yes 1st-Deriv 2.24786989e-03 ** NO ** 2nd-Deriv -1.97922067e-03 ** NO ** 3rd-Deriv 1.99111048e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.11500,7.94681] at 684 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ClRg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ClRg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClRg.dat") ==> Suspected discontinuity encountered at r=1.13499768e+00 (|T^5| = 1.02827644e+01) ==> Suspected discontinuity encountered at r=1.14499768e+00 (|T^5| = 8.70910117e+00) ==> Suspected discontinuity encountered at r=1.15499768e+00 (|T^5| = 7.38697418e+00) ==> Suspected discontinuity encountered at r=1.16499768e+00 (|T^5| = 6.27435141e+00) ==> Suspected discontinuity encountered at r=1.17499768e+00 (|T^5| = 5.33674453e+00) ==> Suspected discontinuity encountered at r=1.18499768e+00 (|T^5| = 4.54542806e+00) ==> Suspected discontinuity encountered at r=1.19499768e+00 (|T^5| = 3.87668645e+00) ==> Suspected discontinuity encountered at r=1.20499768e+00 (|T^5| = 3.31063272e+00) ==> Suspected discontinuity encountered at r=1.21499768e+00 (|T^5| = 2.83095036e+00) ==> Suspected discontinuity encountered at r=1.22499768e+00 (|T^5| = 2.42385613e+00) ==> Suspected discontinuity encountered at r=1.23499768e+00 (|T^5| = 2.07788692e+00) ==> Suspected discontinuity encountered at r=1.24499768e+00 (|T^5| = 1.78351092e+00) ==> Suspected discontinuity encountered at r=1.25499768e+00 (|T^5| = 1.53271640e+00) ==> Suspected discontinuity encountered at r=1.26499768e+00 (|T^5| = 1.31873912e+00) ==> Suspected discontinuity encountered at r=1.27499768e+00 (|T^5| = 1.13598662e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClRg.dat") ==> Suspected discontinuity encountered at r=1.13499768e+00 (|T^5| = 1.71511860e+02) ==> Suspected discontinuity encountered at r=1.14499768e+00 (|T^5| = 1.44060162e+02) ==> Suspected discontinuity encountered at r=1.15499768e+00 (|T^5| = 1.21078476e+02) ==> Suspected discontinuity encountered at r=1.16499768e+00 (|T^5| = 1.02024463e+02) ==> Suspected discontinuity encountered at r=1.17499768e+00 (|T^5| = 8.59770079e+01) ==> Suspected discontinuity encountered at r=1.18499768e+00 (|T^5| = 7.26821473e+01) ==> Suspected discontinuity encountered at r=1.19499768e+00 (|T^5| = 6.14191475e+01) ==> Suspected discontinuity encountered at r=1.20499768e+00 (|T^5| = 5.20361624e+01) ==> Suspected discontinuity encountered at r=1.21499768e+00 (|T^5| = 4.41515482e+01) ==> Suspected discontinuity encountered at r=1.22499768e+00 (|T^5| = 3.74586033e+01) ==> Suspected discontinuity encountered at r=1.23499768e+00 (|T^5| = 3.18854688e+01) ==> Suspected discontinuity encountered at r=1.24499768e+00 (|T^5| = 2.71357335e+01) ==> Suspected discontinuity encountered at r=1.25499768e+00 (|T^5| = 2.31306941e+01) ==> Suspected discontinuity encountered at r=1.26499768e+00 (|T^5| = 1.97570502e+01) ==> Suspected discontinuity encountered at r=1.27499768e+00 (|T^5| = 1.68802356e+01) ==> Suspected discontinuity encountered at r=1.28499768e+00 (|T^5| = 1.44388390e+01) ==> Suspected discontinuity encountered at r=1.29499768e+00 (|T^5| = 1.23884942e+01) ==> Suspected discontinuity encountered at r=1.30499768e+00 (|T^5| = 1.06047636e+01) ==> Suspected discontinuity encountered at r=1.31499768e+00 (|T^5| = 9.12485943e+00) ==> Suspected discontinuity encountered at r=1.32499768e+00 (|T^5| = 7.83499770e+00) ==> Suspected discontinuity encountered at r=1.33499768e+00 (|T^5| = 6.75016524e+00) ==> Suspected discontinuity encountered at r=1.34499768e+00 (|T^5| = 5.81183365e+00) ==> Suspected discontinuity encountered at r=1.35499768e+00 (|T^5| = 5.01496125e+00) ==> Suspected discontinuity encountered at r=1.36499768e+00 (|T^5| = 4.33370238e+00) ==> Suspected discontinuity encountered at r=1.37499768e+00 (|T^5| = 3.74315393e+00) ==> Suspected discontinuity encountered at r=1.38499768e+00 (|T^5| = 3.24157888e+00) ==> Suspected discontinuity encountered at r=1.39499768e+00 (|T^5| = 2.80274993e+00) ==> Suspected discontinuity encountered at r=1.40499768e+00 (|T^5| = 2.44071950e+00) ==> Suspected discontinuity encountered at r=1.41499768e+00 (|T^5| = 2.10895537e+00) ==> Suspected discontinuity encountered at r=1.42499768e+00 (|T^5| = 1.83661506e+00) ==> Suspected discontinuity encountered at r=1.43499768e+00 (|T^5| = 1.59919127e+00) ==> Suspected discontinuity encountered at r=1.44499768e+00 (|T^5| = 1.38768626e+00) ==> Suspected discontinuity encountered at r=1.45499768e+00 (|T^5| = 1.21257229e+00) ==> Suspected discontinuity encountered at r=1.46499768e+00 (|T^5| = 1.05738335e+00) ==> Suspected discontinuity encountered at r=7.91499768e+00 (|T^5| = 4.66268694e+01) ----------------------------------------------------------------------------------------------------- DIMER Cl--Rh ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.43999678e+00 -3.28099281e+00 32 64 none Cutoff separation: 8.69516500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.21202134e-03 ** NO ** 2nd-Deriv -1.78004409e-03 ** NO ** 3rd-Deriv 1.63634813e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.22000,8.69517] at 748 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ClRh.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ClRh.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClRh.dat") ==> Suspected discontinuity encountered at r=1.23999839e+00 (|T^5| = 6.10624829e+00) ==> Suspected discontinuity encountered at r=1.24999839e+00 (|T^5| = 5.24453390e+00) ==> Suspected discontinuity encountered at r=1.25999839e+00 (|T^5| = 4.50990198e+00) ==> Suspected discontinuity encountered at r=1.26999839e+00 (|T^5| = 3.88267229e+00) ==> Suspected discontinuity encountered at r=1.27999839e+00 (|T^5| = 3.34675133e+00) ==> Suspected discontinuity encountered at r=1.28999839e+00 (|T^5| = 2.88794066e+00) ==> Suspected discontinuity encountered at r=1.29999839e+00 (|T^5| = 2.49502409e+00) ==> Suspected discontinuity encountered at r=1.30999839e+00 (|T^5| = 2.15783378e+00) ==> Suspected discontinuity encountered at r=1.31999839e+00 (|T^5| = 1.86835890e+00) ==> Suspected discontinuity encountered at r=1.32999839e+00 (|T^5| = 1.61940519e+00) ==> Suspected discontinuity encountered at r=1.33999839e+00 (|T^5| = 1.40516189e+00) ==> Suspected discontinuity encountered at r=1.34999839e+00 (|T^5| = 1.22051991e+00) ==> Suspected discontinuity encountered at r=1.35999839e+00 (|T^5| = 1.06124677e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClRh.dat") ==> Suspected discontinuity encountered at r=1.23999839e+00 (|T^5| = 9.32128449e+01) ==> Suspected discontinuity encountered at r=1.24999839e+00 (|T^5| = 7.95185492e+01) ==> Suspected discontinuity encountered at r=1.25999839e+00 (|T^5| = 6.77662324e+01) ==> Suspected discontinuity encountered at r=1.26999839e+00 (|T^5| = 5.79104681e+01) ==> Suspected discontinuity encountered at r=1.27999839e+00 (|T^5| = 4.95363472e+01) ==> Suspected discontinuity encountered at r=1.28999839e+00 (|T^5| = 4.24052229e+01) ==> Suspected discontinuity encountered at r=1.29999839e+00 (|T^5| = 3.63516670e+01) ==> Suspected discontinuity encountered at r=1.30999839e+00 (|T^5| = 3.12251984e+01) ==> Suspected discontinuity encountered at r=1.31999839e+00 (|T^5| = 2.67889784e+01) ==> Suspected discontinuity encountered at r=1.32999839e+00 (|T^5| = 2.30955371e+01) ==> Suspected discontinuity encountered at r=1.33999839e+00 (|T^5| = 1.98349485e+01) ==> Suspected discontinuity encountered at r=1.34999839e+00 (|T^5| = 1.71739197e+01) ==> Suspected discontinuity encountered at r=1.35999839e+00 (|T^5| = 1.47466599e+01) ==> Suspected discontinuity encountered at r=1.36999839e+00 (|T^5| = 1.27964445e+01) ==> Suspected discontinuity encountered at r=1.37999839e+00 (|T^5| = 1.10496635e+01) ==> Suspected discontinuity encountered at r=1.38999839e+00 (|T^5| = 9.56180736e+00) ==> Suspected discontinuity encountered at r=1.39999839e+00 (|T^5| = 8.30005624e+00) ==> Suspected discontinuity encountered at r=1.40999839e+00 (|T^5| = 7.19425329e+00) ==> Suspected discontinuity encountered at r=1.41999839e+00 (|T^5| = 6.25429338e+00) ==> Suspected discontinuity encountered at r=1.42999839e+00 (|T^5| = 5.42561366e+00) ==> Suspected discontinuity encountered at r=1.43999839e+00 (|T^5| = 4.73712620e+00) ==> Suspected discontinuity encountered at r=1.44999839e+00 (|T^5| = 4.11476524e+00) ==> Suspected discontinuity encountered at r=1.45999839e+00 (|T^5| = 3.59030282e+00) ==> Suspected discontinuity encountered at r=1.46999839e+00 (|T^5| = 3.13794361e+00) ==> Suspected discontinuity encountered at r=1.47999839e+00 (|T^5| = 2.73351365e+00) ==> Suspected discontinuity encountered at r=1.48999839e+00 (|T^5| = 2.39588499e+00) ==> Suspected discontinuity encountered at r=1.49999839e+00 (|T^5| = 2.09306299e+00) ==> Suspected discontinuity encountered at r=1.50999839e+00 (|T^5| = 1.83443018e+00) ==> Suspected discontinuity encountered at r=1.51999839e+00 (|T^5| = 1.60883864e+00) ==> Suspected discontinuity encountered at r=1.52999839e+00 (|T^5| = 1.40948942e+00) ==> Suspected discontinuity encountered at r=1.53999839e+00 (|T^5| = 1.24009194e+00) ==> Suspected discontinuity encountered at r=1.54999839e+00 (|T^5| = 1.08610748e+00) ----------------------------------------------------------------------------------------------------- DIMER Cl--Rn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.52000026e+00 -3.10159340e-01 32 64 none Cutoff separation: 8.98026501e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.02468463e-04 ** NO ** 2nd-Deriv -1.57758971e-04 ** NO ** 3rd-Deriv 1.40355332e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.26000,8.98027] at 773 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ClRn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ClRn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClRn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClRn.dat") ==> Suspected discontinuity encountered at r=1.28000013e+00 (|T^5| = 6.89639144e+00) ==> Suspected discontinuity encountered at r=1.29000013e+00 (|T^5| = 5.90539539e+00) ==> Suspected discontinuity encountered at r=1.30000013e+00 (|T^5| = 5.06384402e+00) ==> Suspected discontinuity encountered at r=1.31000013e+00 (|T^5| = 4.34168384e+00) ==> Suspected discontinuity encountered at r=1.32000013e+00 (|T^5| = 3.73769013e+00) ==> Suspected discontinuity encountered at r=1.33000013e+00 (|T^5| = 3.20930608e+00) ==> Suspected discontinuity encountered at r=1.34000013e+00 (|T^5| = 2.76781144e+00) ==> Suspected discontinuity encountered at r=1.35000013e+00 (|T^5| = 2.38632927e+00) ==> Suspected discontinuity encountered at r=1.36000013e+00 (|T^5| = 2.05611483e+00) ==> Suspected discontinuity encountered at r=1.37000013e+00 (|T^5| = 1.78154742e+00) ==> Suspected discontinuity encountered at r=1.38000013e+00 (|T^5| = 1.53855025e+00) ==> Suspected discontinuity encountered at r=1.39000013e+00 (|T^5| = 1.33080670e+00) ==> Suspected discontinuity encountered at r=1.40000013e+00 (|T^5| = 1.15677606e+00) ==> Suspected discontinuity encountered at r=1.41000013e+00 (|T^5| = 1.00137520e+00) ----------------------------------------------------------------------------------------------------- DIMER Cl--Ru ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.47999572e+00 -2.96273103e+00 32 64 none Cutoff separation: 8.83771500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.96521983e-03 ** NO ** 2nd-Deriv -1.55594278e-03 ** NO ** 3rd-Deriv 1.40720470e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.24000,8.83772] at 760 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ClRu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ClRu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClRu.dat") ==> Suspected discontinuity encountered at r=1.25999786e+00 (|T^5| = 4.95034844e+00) ==> Suspected discontinuity encountered at r=1.26999786e+00 (|T^5| = 4.26193704e+00) ==> Suspected discontinuity encountered at r=1.27999786e+00 (|T^5| = 3.67357279e+00) ==> Suspected discontinuity encountered at r=1.28999786e+00 (|T^5| = 3.17009775e+00) ==> Suspected discontinuity encountered at r=1.29999786e+00 (|T^5| = 2.73870107e+00) ==> Suspected discontinuity encountered at r=1.30999786e+00 (|T^5| = 2.36866102e+00) ==> Suspected discontinuity encountered at r=1.31999786e+00 (|T^5| = 2.05086811e+00) ==> Suspected discontinuity encountered at r=1.32999786e+00 (|T^5| = 1.77763756e+00) ==> Suspected discontinuity encountered at r=1.33999786e+00 (|T^5| = 1.54245587e+00) ==> Suspected discontinuity encountered at r=1.34999786e+00 (|T^5| = 1.33977255e+00) ==> Suspected discontinuity encountered at r=1.35999786e+00 (|T^5| = 1.16495691e+00) ==> Suspected discontinuity encountered at r=1.36999786e+00 (|T^5| = 1.01396442e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClRu.dat") ==> Suspected discontinuity encountered at r=1.25999786e+00 (|T^5| = 7.43799466e+01) ==> Suspected discontinuity encountered at r=1.26999786e+00 (|T^5| = 6.35938478e+01) ==> Suspected discontinuity encountered at r=1.27999786e+00 (|T^5| = 5.43356934e+01) ==> Suspected discontinuity encountered at r=1.28999786e+00 (|T^5| = 4.65778666e+01) ==> Suspected discontinuity encountered at r=1.29999786e+00 (|T^5| = 3.98788410e+01) ==> Suspected discontinuity encountered at r=1.30999786e+00 (|T^5| = 3.42798475e+01) ==> Suspected discontinuity encountered at r=1.31999786e+00 (|T^5| = 2.94157569e+01) ==> Suspected discontinuity encountered at r=1.32999786e+00 (|T^5| = 2.53354837e+01) ==> Suspected discontinuity encountered at r=1.33999786e+00 (|T^5| = 2.17924243e+01) ==> Suspected discontinuity encountered at r=1.34999786e+00 (|T^5| = 1.88222933e+01) ==> Suspected discontinuity encountered at r=1.35999786e+00 (|T^5| = 1.62126516e+01) ==> Suspected discontinuity encountered at r=1.36999786e+00 (|T^5| = 1.40391819e+01) ==> Suspected discontinuity encountered at r=1.37999786e+00 (|T^5| = 1.21161437e+01) ==> Suspected discontinuity encountered at r=1.38999786e+00 (|T^5| = 1.05181280e+01) ==> Suspected discontinuity encountered at r=1.39999786e+00 (|T^5| = 9.09230561e+00) ==> Suspected discontinuity encountered at r=1.40999786e+00 (|T^5| = 7.90916291e+00) ==> Suspected discontinuity encountered at r=1.41999786e+00 (|T^5| = 6.85318816e+00) ==> Suspected discontinuity encountered at r=1.42999786e+00 (|T^5| = 5.96896722e+00) ==> Suspected discontinuity encountered at r=1.43999786e+00 (|T^5| = 5.19279527e+00) ==> Suspected discontinuity encountered at r=1.44999786e+00 (|T^5| = 4.51522037e+00) ==> Suspected discontinuity encountered at r=1.45999786e+00 (|T^5| = 3.94756103e+00) ==> Suspected discontinuity encountered at r=1.46999786e+00 (|T^5| = 3.43749797e+00) ==> Suspected discontinuity encountered at r=1.47999786e+00 (|T^5| = 3.00819554e+00) ==> Suspected discontinuity encountered at r=1.48999786e+00 (|T^5| = 2.62176103e+00) ==> Suspected discontinuity encountered at r=1.49999786e+00 (|T^5| = 2.30456106e+00) ==> Suspected discontinuity encountered at r=1.50999786e+00 (|T^5| = 2.01121006e+00) ==> Suspected discontinuity encountered at r=1.51999786e+00 (|T^5| = 1.76473014e+00) ==> Suspected discontinuity encountered at r=1.52999786e+00 (|T^5| = 1.55008240e+00) ==> Suspected discontinuity encountered at r=1.53999786e+00 (|T^5| = 1.35822141e+00) ==> Suspected discontinuity encountered at r=1.54999786e+00 (|T^5| = 1.19715060e+00) ==> Suspected discontinuity encountered at r=1.55999786e+00 (|T^5| = 1.04870626e+00) ----------------------------------------------------------------------------------------------------- DIMER Cl--S ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.06999961e+00 -4.42158679e+00 31 62 none Cutoff separation: 7.37664001e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.51384569e-03 ** NO ** 2nd-Deriv -3.33314087e-03 ** NO ** 3rd-Deriv 3.60982251e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.03500,7.37664] at 635 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ClS.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ClS.dat") ==> Suspected discontinuity encountered at r=1.05499981e+00 (|T^5| = 1.43250815e+00) ==> Suspected discontinuity encountered at r=1.06499981e+00 (|T^5| = 1.20950906e+00) ==> Suspected discontinuity encountered at r=1.07499981e+00 (|T^5| = 1.02283073e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClS.dat") ==> Suspected discontinuity encountered at r=1.05499981e+00 (|T^5| = 2.43530728e+01) ==> Suspected discontinuity encountered at r=1.06499981e+00 (|T^5| = 2.03701863e+01) ==> Suspected discontinuity encountered at r=1.07499981e+00 (|T^5| = 1.70669412e+01) ==> Suspected discontinuity encountered at r=1.08499981e+00 (|T^5| = 1.43226744e+01) ==> Suspected discontinuity encountered at r=1.09499981e+00 (|T^5| = 1.20389874e+01) ==> Suspected discontinuity encountered at r=1.10499981e+00 (|T^5| = 1.01352146e+01) ==> Suspected discontinuity encountered at r=1.11499981e+00 (|T^5| = 8.54578169e+00) ==> Suspected discontinuity encountered at r=1.12499981e+00 (|T^5| = 7.21646059e+00) ==> Suspected discontinuity encountered at r=1.13499981e+00 (|T^5| = 6.10300655e+00) ==> Suspected discontinuity encountered at r=1.14499981e+00 (|T^5| = 5.16891153e+00) ==> Suspected discontinuity encountered at r=1.15499981e+00 (|T^5| = 4.38407824e+00) ==> Suspected discontinuity encountered at r=1.16499981e+00 (|T^5| = 3.72364245e+00) ==> Suspected discontinuity encountered at r=1.17499981e+00 (|T^5| = 3.16711339e+00) ==> Suspected discontinuity encountered at r=1.18499981e+00 (|T^5| = 2.69740804e+00) ==> Suspected discontinuity encountered at r=1.19499981e+00 (|T^5| = 2.30048090e+00) ==> Suspected discontinuity encountered at r=1.20499981e+00 (|T^5| = 1.96451325e+00) ==> Suspected discontinuity encountered at r=1.21499981e+00 (|T^5| = 1.67980867e+00) ==> Suspected discontinuity encountered at r=1.22499981e+00 (|T^5| = 1.43819466e+00) ==> Suspected discontinuity encountered at r=1.23499981e+00 (|T^5| = 1.23286327e+00) ==> Suspected discontinuity encountered at r=1.24499981e+00 (|T^5| = 1.05817071e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClS.dat") ==> Suspected discontinuity encountered at r=1.05499981e+00 (|T^5| = 4.36979009e+02) ==> Suspected discontinuity encountered at r=1.06499981e+00 (|T^5| = 3.62059049e+02) ==> Suspected discontinuity encountered at r=1.07499981e+00 (|T^5| = 3.00649228e+02) ==> Suspected discontinuity encountered at r=1.08499981e+00 (|T^5| = 2.49854461e+02) ==> Suspected discontinuity encountered at r=1.09499981e+00 (|T^5| = 2.08215944e+02) ==> Suspected discontinuity encountered at r=1.10499981e+00 (|T^5| = 1.73658384e+02) ==> Suspected discontinuity encountered at r=1.11499981e+00 (|T^5| = 1.45130232e+02) ==> Suspected discontinuity encountered at r=1.12499981e+00 (|T^5| = 1.21482865e+02) ==> Suspected discontinuity encountered at r=1.13499981e+00 (|T^5| = 1.01814663e+02) ==> Suspected discontinuity encountered at r=1.14499981e+00 (|T^5| = 8.55078092e+01) ==> Suspected discontinuity encountered at r=1.15499981e+00 (|T^5| = 7.18877966e+01) ==> Suspected discontinuity encountered at r=1.16499981e+00 (|T^5| = 6.05347809e+01) ==> Suspected discontinuity encountered at r=1.17499981e+00 (|T^5| = 5.10580027e+01) ==> Suspected discontinuity encountered at r=1.18499981e+00 (|T^5| = 4.31176530e+01) ==> Suspected discontinuity encountered at r=1.19499981e+00 (|T^5| = 3.64730607e+01) ==> Suspected discontinuity encountered at r=1.20499981e+00 (|T^5| = 3.08796530e+01) ==> Suspected discontinuity encountered at r=1.21499981e+00 (|T^5| = 2.61968734e+01) ==> Suspected discontinuity encountered at r=1.22499981e+00 (|T^5| = 2.22409938e+01) ==> Suspected discontinuity encountered at r=1.23499981e+00 (|T^5| = 1.89226794e+01) ==> Suspected discontinuity encountered at r=1.24499981e+00 (|T^5| = 1.60953207e+01) ==> Suspected discontinuity encountered at r=1.25499981e+00 (|T^5| = 1.37371330e+01) ==> Suspected discontinuity encountered at r=1.26499981e+00 (|T^5| = 1.17210454e+01) ==> Suspected discontinuity encountered at r=1.27499981e+00 (|T^5| = 1.00117981e+01) ==> Suspected discontinuity encountered at r=1.28499981e+00 (|T^5| = 8.57715866e+00) ==> Suspected discontinuity encountered at r=1.29499981e+00 (|T^5| = 7.34305845e+00) ==> Suspected discontinuity encountered at r=1.30499981e+00 (|T^5| = 6.29757184e+00) ==> Suspected discontinuity encountered at r=1.31499981e+00 (|T^5| = 5.40883831e+00) ==> Suspected discontinuity encountered at r=1.32499981e+00 (|T^5| = 4.65530623e+00) ==> Suspected discontinuity encountered at r=1.33499981e+00 (|T^5| = 3.99823866e+00) ==> Suspected discontinuity encountered at r=1.34499981e+00 (|T^5| = 3.45189271e+00) ==> Suspected discontinuity encountered at r=1.35499981e+00 (|T^5| = 2.97377227e+00) ==> Suspected discontinuity encountered at r=1.36499981e+00 (|T^5| = 2.57148209e+00) ==> Suspected discontinuity encountered at r=1.37499981e+00 (|T^5| = 2.21860406e+00) ==> Suspected discontinuity encountered at r=1.38499981e+00 (|T^5| = 1.92427787e+00) ==> Suspected discontinuity encountered at r=1.39499981e+00 (|T^5| = 1.66315688e+00) ==> Suspected discontinuity encountered at r=1.40499981e+00 (|T^5| = 1.44508971e+00) ==> Suspected discontinuity encountered at r=1.41499981e+00 (|T^5| = 1.25267678e+00) ==> Suspected discontinuity encountered at r=1.42499981e+00 (|T^5| = 1.08889229e+00) ==> Suspected discontinuity encountered at r=7.34499981e+00 (|T^5| = 7.20700066e+01) ----------------------------------------------------------------------------------------------------- DIMER Cl--Sb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.40999898e+00 -3.71733796e+00 33 66 none Cutoff separation: 8.58826000e+00 -7.05682474e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -7.05682474e-12 yes 1st-Deriv 2.53740778e-03 ** NO ** 2nd-Deriv -2.06728918e-03 ** NO ** 3rd-Deriv 1.92437761e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.20500,8.58826] at 739 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ClSb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ClSb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClSb.dat") ==> Suspected discontinuity encountered at r=1.22499949e+00 (|T^5| = 7.50931152e+00) ==> Suspected discontinuity encountered at r=1.23499949e+00 (|T^5| = 6.43766756e+00) ==> Suspected discontinuity encountered at r=1.24499949e+00 (|T^5| = 5.52581393e+00) ==> Suspected discontinuity encountered at r=1.25499949e+00 (|T^5| = 4.74888657e+00) ==> Suspected discontinuity encountered at r=1.26499949e+00 (|T^5| = 4.08601075e+00) ==> Suspected discontinuity encountered at r=1.27499949e+00 (|T^5| = 3.51993882e+00) ==> Suspected discontinuity encountered at r=1.28499949e+00 (|T^5| = 3.03568171e+00) ==> Suspected discontinuity encountered at r=1.29499949e+00 (|T^5| = 2.62109188e+00) ==> Suspected discontinuity encountered at r=1.30499949e+00 (|T^5| = 2.26568500e+00) ==> Suspected discontinuity encountered at r=1.31499949e+00 (|T^5| = 1.96060106e+00) ==> Suspected discontinuity encountered at r=1.32499949e+00 (|T^5| = 1.69846059e+00) ==> Suspected discontinuity encountered at r=1.33499949e+00 (|T^5| = 1.47296745e+00) ==> Suspected discontinuity encountered at r=1.34499949e+00 (|T^5| = 1.27872333e+00) ==> Suspected discontinuity encountered at r=1.35499949e+00 (|T^5| = 1.11130187e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClSb.dat") ==> Suspected discontinuity encountered at r=1.22499949e+00 (|T^5| = 1.16126109e+02) ==> Suspected discontinuity encountered at r=1.23499949e+00 (|T^5| = 9.87116777e+01) ==> Suspected discontinuity encountered at r=1.24499949e+00 (|T^5| = 8.40725637e+01) ==> Suspected discontinuity encountered at r=1.25499949e+00 (|T^5| = 7.16648407e+01) ==> Suspected discontinuity encountered at r=1.26499949e+00 (|T^5| = 6.11886884e+01) ==> Suspected discontinuity encountered at r=1.27499949e+00 (|T^5| = 5.22994611e+01) ==> Suspected discontinuity encountered at r=1.28499949e+00 (|T^5| = 4.47504117e+01) ==> Suspected discontinuity encountered at r=1.29499949e+00 (|T^5| = 3.83316804e+01) ==> Suspected discontinuity encountered at r=1.30499949e+00 (|T^5| = 3.29012419e+01) ==> Suspected discontinuity encountered at r=1.31499949e+00 (|T^5| = 2.82480012e+01) ==> Suspected discontinuity encountered at r=1.32499949e+00 (|T^5| = 2.42828211e+01) ==> Suspected discontinuity encountered at r=1.33499949e+00 (|T^5| = 2.09068457e+01) ==> Suspected discontinuity encountered at r=1.34499949e+00 (|T^5| = 1.80102183e+01) ==> Suspected discontinuity encountered at r=1.35499949e+00 (|T^5| = 1.55464137e+01) ==> Suspected discontinuity encountered at r=1.36499949e+00 (|T^5| = 1.34212942e+01) ==> Suspected discontinuity encountered at r=1.37499949e+00 (|T^5| = 1.15925209e+01) ==> Suspected discontinuity encountered at r=1.38499949e+00 (|T^5| = 1.00562822e+01) ==> Suspected discontinuity encountered at r=1.39499949e+00 (|T^5| = 8.68845042e+00) ==> Suspected discontinuity encountered at r=1.40499949e+00 (|T^5| = 7.54744878e+00) ==> Suspected discontinuity encountered at r=1.41499949e+00 (|T^5| = 6.54679320e+00) ==> Suspected discontinuity encountered at r=1.42499949e+00 (|T^5| = 5.69695911e+00) ==> Suspected discontinuity encountered at r=1.43499949e+00 (|T^5| = 4.94152751e+00) ==> Suspected discontinuity encountered at r=1.44499949e+00 (|T^5| = 4.31401789e+00) ==> Suspected discontinuity encountered at r=1.45499949e+00 (|T^5| = 3.75483441e+00) ==> Suspected discontinuity encountered at r=1.46499949e+00 (|T^5| = 3.27518568e+00) ==> Suspected discontinuity encountered at r=1.47499949e+00 (|T^5| = 2.86027510e+00) ==> Suspected discontinuity encountered at r=1.48499949e+00 (|T^5| = 2.49958098e+00) ==> Suspected discontinuity encountered at r=1.49499949e+00 (|T^5| = 2.18488306e+00) ==> Suspected discontinuity encountered at r=1.50499949e+00 (|T^5| = 1.91594715e+00) ==> Suspected discontinuity encountered at r=1.51499949e+00 (|T^5| = 1.67447422e+00) ==> Suspected discontinuity encountered at r=1.52499949e+00 (|T^5| = 1.47330817e+00) ==> Suspected discontinuity encountered at r=1.53499949e+00 (|T^5| = 1.28770952e+00) ==> Suspected discontinuity encountered at r=1.54499949e+00 (|T^5| = 1.13668161e+00) ==> Suspected discontinuity encountered at r=8.55499949e+00 (|T^5| = 1.56612936e+01) ----------------------------------------------------------------------------------------------------- DIMER Cl--Sc ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.72000055e+00 -2.71782155e+00 32 64 none Cutoff separation: 9.69296499e+00 -8.49332540e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -8.49332540e-12 yes 1st-Deriv 1.64373474e-03 ** NO ** 2nd-Deriv -1.18656419e-03 ** NO ** 3rd-Deriv 9.78653226e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.36000,9.69296] at 834 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ClSc.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ClSc.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClSc.dat") ==> Suspected discontinuity encountered at r=1.38000027e+00 (|T^5| = 2.45683229e+00) ==> Suspected discontinuity encountered at r=1.39000027e+00 (|T^5| = 2.14279832e+00) ==> Suspected discontinuity encountered at r=1.40000027e+00 (|T^5| = 1.87065477e+00) ==> Suspected discontinuity encountered at r=1.41000027e+00 (|T^5| = 1.63466818e+00) ==> Suspected discontinuity encountered at r=1.42000027e+00 (|T^5| = 1.42979873e+00) ==> Suspected discontinuity encountered at r=1.43000027e+00 (|T^5| = 1.25180516e+00) ==> Suspected discontinuity encountered at r=1.44000027e+00 (|T^5| = 1.09692610e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClSc.dat") ==> Suspected discontinuity encountered at r=1.38000027e+00 (|T^5| = 3.37529634e+01) ==> Suspected discontinuity encountered at r=1.39000027e+00 (|T^5| = 2.91905759e+01) ==> Suspected discontinuity encountered at r=1.40000027e+00 (|T^5| = 2.53199313e+01) ==> Suspected discontinuity encountered at r=1.41000027e+00 (|T^5| = 2.19625105e+01) ==> Suspected discontinuity encountered at r=1.42000027e+00 (|T^5| = 1.90923249e+01) ==> Suspected discontinuity encountered at r=1.43000027e+00 (|T^5| = 1.65667156e+01) ==> Suspected discontinuity encountered at r=1.44000027e+00 (|T^5| = 1.44527492e+01) ==> Suspected discontinuity encountered at r=1.45000027e+00 (|T^5| = 1.25582877e+01) ==> Suspected discontinuity encountered at r=1.46000027e+00 (|T^5| = 1.09764905e+01) ==> Suspected discontinuity encountered at r=1.47000027e+00 (|T^5| = 9.55946664e+00) ==> Suspected discontinuity encountered at r=1.48000027e+00 (|T^5| = 8.35805730e+00) ==> Suspected discontinuity encountered at r=1.49000027e+00 (|T^5| = 7.31264355e+00) ==> Suspected discontinuity encountered at r=1.50000027e+00 (|T^5| = 6.38813539e+00) ==> Suspected discontinuity encountered at r=1.51000027e+00 (|T^5| = 5.60466951e+00) ==> Suspected discontinuity encountered at r=1.52000027e+00 (|T^5| = 4.90320978e+00) ==> Suspected discontinuity encountered at r=1.53000027e+00 (|T^5| = 4.31889825e+00) ==> Suspected discontinuity encountered at r=1.54000027e+00 (|T^5| = 3.77178034e+00) ==> Suspected discontinuity encountered at r=1.55000027e+00 (|T^5| = 3.33158616e+00) ==> Suspected discontinuity encountered at r=1.56000027e+00 (|T^5| = 2.91865953e+00) ==> Suspected discontinuity encountered at r=1.57000027e+00 (|T^5| = 2.57935224e+00) ==> Suspected discontinuity encountered at r=1.58000027e+00 (|T^5| = 2.26559859e+00) ==> Suspected discontinuity encountered at r=1.59000027e+00 (|T^5| = 1.99749129e+00) ==> Suspected discontinuity encountered at r=1.60000027e+00 (|T^5| = 1.76853208e+00) ==> Suspected discontinuity encountered at r=1.61000027e+00 (|T^5| = 1.55458748e+00) ==> Suspected discontinuity encountered at r=1.62000027e+00 (|T^5| = 1.38064733e+00) ==> Suspected discontinuity encountered at r=1.63000027e+00 (|T^5| = 1.21441514e+00) ==> Suspected discontinuity encountered at r=1.64000027e+00 (|T^5| = 1.08102185e+00) ==> Suspected discontinuity encountered at r=9.66000027e+00 (|T^5| = 2.04470584e+01) ----------------------------------------------------------------------------------------------------- DIMER Cl--Se ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.21999983e+00 -3.89284009e+00 31 62 none Cutoff separation: 7.91118000e+00 -1.05104068e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.05104068e-11 yes 1st-Deriv 2.88462062e-03 ** NO ** 2nd-Deriv -2.55131208e-03 ** NO ** 3rd-Deriv 2.57819982e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.11000,7.91118] at 681 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ClSe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ClSe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClSe.dat") ==> Suspected discontinuity encountered at r=1.12999991e+00 (|T^5| = 1.35311178e+01) ==> Suspected discontinuity encountered at r=1.13999991e+00 (|T^5| = 1.14521172e+01) ==> Suspected discontinuity encountered at r=1.14999991e+00 (|T^5| = 9.70653370e+00) ==> Suspected discontinuity encountered at r=1.15999991e+00 (|T^5| = 8.23874052e+00) ==> Suspected discontinuity encountered at r=1.16999991e+00 (|T^5| = 7.00276966e+00) ==> Suspected discontinuity encountered at r=1.17999991e+00 (|T^5| = 5.96033442e+00) ==> Suspected discontinuity encountered at r=1.18999991e+00 (|T^5| = 5.08002480e+00) ==> Suspected discontinuity encountered at r=1.19999991e+00 (|T^5| = 4.33542633e+00) ==> Suspected discontinuity encountered at r=1.20999991e+00 (|T^5| = 3.70485668e+00) ==> Suspected discontinuity encountered at r=1.21999991e+00 (|T^5| = 3.17005424e+00) ==> Suspected discontinuity encountered at r=1.22999991e+00 (|T^5| = 2.71590595e+00) ==> Suspected discontinuity encountered at r=1.23999991e+00 (|T^5| = 2.32968190e+00) ==> Suspected discontinuity encountered at r=1.24999991e+00 (|T^5| = 2.00087576e+00) ==> Suspected discontinuity encountered at r=1.25999991e+00 (|T^5| = 1.72051690e+00) ==> Suspected discontinuity encountered at r=1.26999991e+00 (|T^5| = 1.48121383e+00) ==> Suspected discontinuity encountered at r=1.27999991e+00 (|T^5| = 1.27667098e+00) ==> Suspected discontinuity encountered at r=1.28999991e+00 (|T^5| = 1.10164986e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClSe.dat") ==> Suspected discontinuity encountered at r=1.12999991e+00 (|T^5| = 2.26686521e+02) ==> Suspected discontinuity encountered at r=1.13999991e+00 (|T^5| = 1.90249751e+02) ==> Suspected discontinuity encountered at r=1.14999991e+00 (|T^5| = 1.59818880e+02) ==> Suspected discontinuity encountered at r=1.15999991e+00 (|T^5| = 1.34482462e+02) ==> Suspected discontinuity encountered at r=1.16999991e+00 (|T^5| = 1.13374190e+02) ==> Suspected discontinuity encountered at r=1.17999991e+00 (|T^5| = 9.56406436e+01) ==> Suspected discontinuity encountered at r=1.18999991e+00 (|T^5| = 8.08555815e+01) ==> Suspected discontinuity encountered at r=1.19999991e+00 (|T^5| = 6.84399852e+01) ==> Suspected discontinuity encountered at r=1.20999991e+00 (|T^5| = 5.79746575e+01) ==> Suspected discontinuity encountered at r=1.21999991e+00 (|T^5| = 4.92311886e+01) ==> Suspected discontinuity encountered at r=1.22999991e+00 (|T^5| = 4.18247011e+01) ==> Suspected discontinuity encountered at r=1.23999991e+00 (|T^5| = 3.55909307e+01) ==> Suspected discontinuity encountered at r=1.24999991e+00 (|T^5| = 3.03243194e+01) ==> Suspected discontinuity encountered at r=1.25999991e+00 (|T^5| = 2.58706274e+01) ==> Suspected discontinuity encountered at r=1.26999991e+00 (|T^5| = 2.20943911e+01) ==> Suspected discontinuity encountered at r=1.27999991e+00 (|T^5| = 1.89000274e+01) ==> Suspected discontinuity encountered at r=1.28999991e+00 (|T^5| = 1.61837765e+01) ==> Suspected discontinuity encountered at r=1.29999991e+00 (|T^5| = 1.38684238e+01) ==> Suspected discontinuity encountered at r=1.30999991e+00 (|T^5| = 1.19085667e+01) ==> Suspected discontinuity encountered at r=1.31999991e+00 (|T^5| = 1.02301743e+01) ==> Suspected discontinuity encountered at r=1.32999991e+00 (|T^5| = 8.80173827e+00) ==> Suspected discontinuity encountered at r=1.33999991e+00 (|T^5| = 7.57849801e+00) ==> Suspected discontinuity encountered at r=1.34999991e+00 (|T^5| = 6.53756100e+00) ==> Suspected discontinuity encountered at r=1.35999991e+00 (|T^5| = 5.63786864e+00) ==> Suspected discontinuity encountered at r=1.36999991e+00 (|T^5| = 4.87613306e+00) ==> Suspected discontinuity encountered at r=1.37999991e+00 (|T^5| = 4.21209479e+00) ==> Suspected discontinuity encountered at r=1.38999991e+00 (|T^5| = 3.65385962e+00) ==> Suspected discontinuity encountered at r=1.39999991e+00 (|T^5| = 3.16117040e+00) ==> Suspected discontinuity encountered at r=1.40999991e+00 (|T^5| = 2.74488881e+00) ==> Suspected discontinuity encountered at r=1.41999991e+00 (|T^5| = 2.38552465e+00) ==> Suspected discontinuity encountered at r=1.42999991e+00 (|T^5| = 2.06968008e+00) ==> Suspected discontinuity encountered at r=1.43999991e+00 (|T^5| = 1.80598303e+00) ==> Suspected discontinuity encountered at r=1.44999991e+00 (|T^5| = 1.56878388e+00) ==> Suspected discontinuity encountered at r=1.45999991e+00 (|T^5| = 1.37022107e+00) ==> Suspected discontinuity encountered at r=1.46999991e+00 (|T^5| = 1.19508917e+00) ==> Suspected discontinuity encountered at r=1.47999991e+00 (|T^5| = 1.04283653e+00) ==> Suspected discontinuity encountered at r=7.87999991e+00 (|T^5| = 3.90130622e+01) ----------------------------------------------------------------------------------------------------- DIMER Cl--Sg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.44999791e+00 -5.25751026e+00 32 64 none Cutoff separation: 8.73081499e+00 -2.78348794e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -2.78348794e-11 yes 1st-Deriv 3.53007774e-03 ** NO ** 2nd-Deriv -2.82908265e-03 ** NO ** 3rd-Deriv 2.59050893e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.22500,8.73081] at 751 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ClSg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ClSg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClSg.dat") ==> Suspected discontinuity encountered at r=1.24499896e+00 (|T^5| = 9.52302556e+00) ==> Suspected discontinuity encountered at r=1.25499896e+00 (|T^5| = 8.18402562e+00) ==> Suspected discontinuity encountered at r=1.26499896e+00 (|T^5| = 7.04184216e+00) ==> Suspected discontinuity encountered at r=1.27499896e+00 (|T^5| = 6.06614655e+00) ==> Suspected discontinuity encountered at r=1.28499896e+00 (|T^5| = 5.23172639e+00) ==> Suspected discontinuity encountered at r=1.29499896e+00 (|T^5| = 4.51721917e+00) ==> Suspected discontinuity encountered at r=1.30499896e+00 (|T^5| = 3.90467570e+00) ==> Suspected discontinuity encountered at r=1.31499896e+00 (|T^5| = 3.37897897e+00) ==> Suspected discontinuity encountered at r=1.32499896e+00 (|T^5| = 2.92719445e+00) ==> Suspected discontinuity encountered at r=1.33499896e+00 (|T^5| = 2.53855069e+00) ==> Suspected discontinuity encountered at r=1.34499896e+00 (|T^5| = 2.20385148e+00) ==> Suspected discontinuity encountered at r=1.35499896e+00 (|T^5| = 1.91527003e+00) ==> Suspected discontinuity encountered at r=1.36499896e+00 (|T^5| = 1.66618762e+00) ==> Suspected discontinuity encountered at r=1.37499896e+00 (|T^5| = 1.45094191e+00) ==> Suspected discontinuity encountered at r=1.38499896e+00 (|T^5| = 1.26480503e+00) ==> Suspected discontinuity encountered at r=1.39499896e+00 (|T^5| = 1.10359057e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClSg.dat") ==> Suspected discontinuity encountered at r=1.24499896e+00 (|T^5| = 1.44741811e+02) ==> Suspected discontinuity encountered at r=1.25499896e+00 (|T^5| = 1.23624546e+02) ==> Suspected discontinuity encountered at r=1.26499896e+00 (|T^5| = 1.05377253e+02) ==> Suspected discontinuity encountered at r=1.27499896e+00 (|T^5| = 9.01150543e+01) ==> Suspected discontinuity encountered at r=1.28499896e+00 (|T^5| = 7.71874139e+01) ==> Suspected discontinuity encountered at r=1.29499896e+00 (|T^5| = 6.60119922e+01) ==> Suspected discontinuity encountered at r=1.30499896e+00 (|T^5| = 5.67039008e+01) ==> Suspected discontinuity encountered at r=1.31499896e+00 (|T^5| = 4.86968799e+01) ==> Suspected discontinuity encountered at r=1.32499896e+00 (|T^5| = 4.18264451e+01) ==> Suspected discontinuity encountered at r=1.33499896e+00 (|T^5| = 3.60494967e+01) ==> Suspected discontinuity encountered at r=1.34499896e+00 (|T^5| = 3.10410494e+01) ==> Suspected discontinuity encountered at r=1.35499896e+00 (|T^5| = 2.67705857e+01) ==> Suspected discontinuity encountered at r=1.36499896e+00 (|T^5| = 2.31479697e+01) ==> Suspected discontinuity encountered at r=1.37499896e+00 (|T^5| = 1.99733794e+01) ==> Suspected discontinuity encountered at r=1.38499896e+00 (|T^5| = 1.73316477e+01) ==> Suspected discontinuity encountered at r=1.39499896e+00 (|T^5| = 1.49726689e+01) ==> Suspected discontinuity encountered at r=1.40499896e+00 (|T^5| = 1.30032027e+01) ==> Suspected discontinuity encountered at r=1.41499896e+00 (|T^5| = 1.13013025e+01) ==> Suspected discontinuity encountered at r=1.42499896e+00 (|T^5| = 9.79011779e+00) ==> Suspected discontinuity encountered at r=1.43499896e+00 (|T^5| = 8.54221323e+00) ==> Suspected discontinuity encountered at r=1.44499896e+00 (|T^5| = 7.41995354e+00) ==> Suspected discontinuity encountered at r=1.45499896e+00 (|T^5| = 6.47401808e+00) ==> Suspected discontinuity encountered at r=1.46499896e+00 (|T^5| = 5.65199508e+00) ==> Suspected discontinuity encountered at r=1.47499896e+00 (|T^5| = 4.91817004e+00) ==> Suspected discontinuity encountered at r=1.48499896e+00 (|T^5| = 4.32037739e+00) ==> Suspected discontinuity encountered at r=1.49499896e+00 (|T^5| = 3.75441229e+00) ==> Suspected discontinuity encountered at r=1.50499896e+00 (|T^5| = 3.30984430e+00) ==> Suspected discontinuity encountered at r=1.51499896e+00 (|T^5| = 2.88350709e+00) ==> Suspected discontinuity encountered at r=1.52499896e+00 (|T^5| = 2.53671852e+00) ==> Suspected discontinuity encountered at r=1.53499896e+00 (|T^5| = 2.22631751e+00) ==> Suspected discontinuity encountered at r=1.54499896e+00 (|T^5| = 1.95146850e+00) ==> Suspected discontinuity encountered at r=1.55499896e+00 (|T^5| = 1.71991703e+00) ==> Suspected discontinuity encountered at r=1.56499896e+00 (|T^5| = 1.51160045e+00) ==> Suspected discontinuity encountered at r=1.57499896e+00 (|T^5| = 1.33138986e+00) ==> Suspected discontinuity encountered at r=1.58499896e+00 (|T^5| = 1.17378387e+00) ==> Suspected discontinuity encountered at r=1.59499896e+00 (|T^5| = 1.03394781e+00) ----------------------------------------------------------------------------------------------------- DIMER Cl--Si ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.13000082e+00 -3.76875911e+00 31 62 none Cutoff separation: 7.59045500e+00 -1.16289786e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.16289786e-11 yes 1st-Deriv 2.91068824e-03 ** NO ** 2nd-Deriv -2.68314430e-03 ** NO ** 3rd-Deriv 2.82598903e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.06500,7.59045] at 653 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ClSi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ClSi.dat") ==> Suspected discontinuity encountered at r=1.08500041e+00 (|T^5| = 1.04065562e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClSi.dat") ==> Suspected discontinuity encountered at r=1.08500041e+00 (|T^5| = 1.72039151e+01) ==> Suspected discontinuity encountered at r=1.09500041e+00 (|T^5| = 1.44608988e+01) ==> Suspected discontinuity encountered at r=1.10500041e+00 (|T^5| = 1.21743090e+01) ==> Suspected discontinuity encountered at r=1.11500041e+00 (|T^5| = 1.02651714e+01) ==> Suspected discontinuity encountered at r=1.12500041e+00 (|T^5| = 8.66850799e+00) ==> Suspected discontinuity encountered at r=1.13500041e+00 (|T^5| = 7.33109361e+00) ==> Suspected discontinuity encountered at r=1.14500041e+00 (|T^5| = 6.20911881e+00) ==> Suspected discontinuity encountered at r=1.15500041e+00 (|T^5| = 5.26636677e+00) ==> Suspected discontinuity encountered at r=1.16500041e+00 (|T^5| = 4.47312838e+00) ==> Suspected discontinuity encountered at r=1.17500041e+00 (|T^5| = 3.80459520e+00) ==> Suspected discontinuity encountered at r=1.18500041e+00 (|T^5| = 3.24042670e+00) ==> Suspected discontinuity encountered at r=1.19500041e+00 (|T^5| = 2.76359500e+00) ==> Suspected discontinuity encountered at r=1.20500041e+00 (|T^5| = 2.36005947e+00) ==> Suspected discontinuity encountered at r=1.21500041e+00 (|T^5| = 2.01806203e+00) ==> Suspected discontinuity encountered at r=1.22500041e+00 (|T^5| = 1.72779498e+00) ==> Suspected discontinuity encountered at r=1.23500041e+00 (|T^5| = 1.48118609e+00) ==> Suspected discontinuity encountered at r=1.24500041e+00 (|T^5| = 1.27128934e+00) ==> Suspected discontinuity encountered at r=1.25500041e+00 (|T^5| = 1.09250899e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClSi.dat") ==> Suspected discontinuity encountered at r=1.08500041e+00 (|T^5| = 3.00220635e+02) ==> Suspected discontinuity encountered at r=1.09500041e+00 (|T^5| = 2.50021790e+02) ==> Suspected discontinuity encountered at r=1.10500041e+00 (|T^5| = 2.08593652e+02) ==> Suspected discontinuity encountered at r=1.11500041e+00 (|T^5| = 1.74322667e+02) ==> Suspected discontinuity encountered at r=1.12500041e+00 (|T^5| = 1.45927229e+02) ==> Suspected discontinuity encountered at r=1.13500041e+00 (|T^5| = 1.22283600e+02) ==> Suspected discontinuity encountered at r=1.14500041e+00 (|T^5| = 1.02704743e+02) ==> Suspected discontinuity encountered at r=1.15500041e+00 (|T^5| = 8.63537852e+01) ==> Suspected discontinuity encountered at r=1.16500041e+00 (|T^5| = 7.27240212e+01) ==> Suspected discontinuity encountered at r=1.17500041e+00 (|T^5| = 6.13038740e+01) ==> Suspected discontinuity encountered at r=1.18500041e+00 (|T^5| = 5.18209827e+01) ==> Suspected discontinuity encountered at r=1.19500041e+00 (|T^5| = 4.37915537e+01) ==> Suspected discontinuity encountered at r=1.20500041e+00 (|T^5| = 3.71025248e+01) ==> Suspected discontinuity encountered at r=1.21500041e+00 (|T^5| = 3.14637113e+01) ==> Suspected discontinuity encountered at r=1.22500041e+00 (|T^5| = 2.67254806e+01) ==> Suspected discontinuity encountered at r=1.23500041e+00 (|T^5| = 2.27196872e+01) ==> Suspected discontinuity encountered at r=1.24500041e+00 (|T^5| = 1.93428583e+01) ==> Suspected discontinuity encountered at r=1.25500041e+00 (|T^5| = 1.65013107e+01) ==> Suspected discontinuity encountered at r=1.26500041e+00 (|T^5| = 1.40753312e+01) ==> Suspected discontinuity encountered at r=1.27500041e+00 (|T^5| = 1.20362366e+01) ==> Suspected discontinuity encountered at r=1.28500041e+00 (|T^5| = 1.02953363e+01) ==> Suspected discontinuity encountered at r=1.29500041e+00 (|T^5| = 8.82752436e+00) ==> Suspected discontinuity encountered at r=1.30500041e+00 (|T^5| = 7.56252584e+00) ==> Suspected discontinuity encountered at r=1.31500041e+00 (|T^5| = 6.50227268e+00) ==> Suspected discontinuity encountered at r=1.32500041e+00 (|T^5| = 5.58587725e+00) ==> Suspected discontinuity encountered at r=1.33500041e+00 (|T^5| = 4.81020663e+00) ==> Suspected discontinuity encountered at r=1.34500041e+00 (|T^5| = 4.14563002e+00) ==> Suspected discontinuity encountered at r=1.35500041e+00 (|T^5| = 3.57149380e+00) ==> Suspected discontinuity encountered at r=1.36500041e+00 (|T^5| = 3.08950319e+00) ==> Suspected discontinuity encountered at r=1.37500041e+00 (|T^5| = 2.66873560e+00) ==> Suspected discontinuity encountered at r=1.38500041e+00 (|T^5| = 2.30796285e+00) ==> Suspected discontinuity encountered at r=1.39500041e+00 (|T^5| = 2.00205795e+00) ==> Suspected discontinuity encountered at r=1.40500041e+00 (|T^5| = 1.73433085e+00) ==> Suspected discontinuity encountered at r=1.41500041e+00 (|T^5| = 1.50580561e+00) ==> Suspected discontinuity encountered at r=1.42500041e+00 (|T^5| = 1.30881475e+00) ==> Suspected discontinuity encountered at r=1.43500041e+00 (|T^5| = 1.13744228e+00) ----------------------------------------------------------------------------------------------------- DIMER Cl--Sm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.99999870e+00 -1.52701539e+00 34 68 none Cutoff separation: 1.06907650e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 8.37339470e-04 ** NO ** 2nd-Deriv -5.48049353e-04 ** NO ** 3rd-Deriv 4.09709575e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.50000,10.69077] at 920 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ClSm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ClSm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClSm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClSm.dat") ==> Suspected discontinuity encountered at r=1.51999935e+00 (|T^5| = 8.95144144e+00) ==> Suspected discontinuity encountered at r=1.52999935e+00 (|T^5| = 7.83980288e+00) ==> Suspected discontinuity encountered at r=1.53999935e+00 (|T^5| = 6.90074849e+00) ==> Suspected discontinuity encountered at r=1.54999935e+00 (|T^5| = 6.05772145e+00) ==> Suspected discontinuity encountered at r=1.55999935e+00 (|T^5| = 5.30575815e+00) ==> Suspected discontinuity encountered at r=1.56999935e+00 (|T^5| = 4.71805002e+00) ==> Suspected discontinuity encountered at r=1.57999935e+00 (|T^5| = 4.11195846e+00) ==> Suspected discontinuity encountered at r=1.58999935e+00 (|T^5| = 3.65110719e+00) ==> Suspected discontinuity encountered at r=1.59999935e+00 (|T^5| = 3.21168555e+00) ==> Suspected discontinuity encountered at r=1.60999935e+00 (|T^5| = 2.84604978e+00) ==> Suspected discontinuity encountered at r=1.61999935e+00 (|T^5| = 2.49741778e+00) ==> Suspected discontinuity encountered at r=1.62999935e+00 (|T^5| = 2.22881551e+00) ==> Suspected discontinuity encountered at r=1.63999935e+00 (|T^5| = 1.95969861e+00) ==> Suspected discontinuity encountered at r=1.64999935e+00 (|T^5| = 1.74306518e+00) ==> Suspected discontinuity encountered at r=1.65999935e+00 (|T^5| = 1.53662384e+00) ==> Suspected discontinuity encountered at r=1.66999935e+00 (|T^5| = 1.37660716e+00) ==> Suspected discontinuity encountered at r=1.67999935e+00 (|T^5| = 1.20825803e+00) ==> Suspected discontinuity encountered at r=1.68999935e+00 (|T^5| = 1.07772523e+00) ==> Suspected discontinuity encountered at r=1.06599994e+01 (|T^5| = 5.16399628e+00) ----------------------------------------------------------------------------------------------------- DIMER Cl--Sn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.40999898e+00 -2.91618886e+00 33 66 none Cutoff separation: 8.58826000e+00 -5.53596015e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -5.53596015e-12 yes 1st-Deriv 1.99055356e-03 ** NO ** 2nd-Deriv -1.62175346e-03 ** NO ** 3rd-Deriv 1.50964175e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.20500,8.58826] at 739 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ClSn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ClSn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClSn.dat") ==> Suspected discontinuity encountered at r=1.22499949e+00 (|T^5| = 5.89093664e+00) ==> Suspected discontinuity encountered at r=1.23499949e+00 (|T^5| = 5.05023885e+00) ==> Suspected discontinuity encountered at r=1.24499949e+00 (|T^5| = 4.33490580e+00) ==> Suspected discontinuity encountered at r=1.25499949e+00 (|T^5| = 3.72542430e+00) ==> Suspected discontinuity encountered at r=1.26499949e+00 (|T^5| = 3.20540645e+00) ==> Suspected discontinuity encountered at r=1.27499949e+00 (|T^5| = 2.76133051e+00) ==> Suspected discontinuity encountered at r=1.28499949e+00 (|T^5| = 2.38144094e+00) ==> Suspected discontinuity encountered at r=1.29499949e+00 (|T^5| = 2.05620472e+00) ==> Suspected discontinuity encountered at r=1.30499949e+00 (|T^5| = 1.77739018e+00) ==> Suspected discontinuity encountered at r=1.31499949e+00 (|T^5| = 1.53805801e+00) ==> Suspected discontinuity encountered at r=1.32499949e+00 (|T^5| = 1.33241429e+00) ==> Suspected discontinuity encountered at r=1.33499949e+00 (|T^5| = 1.15551817e+00) ==> Suspected discontinuity encountered at r=1.34499949e+00 (|T^5| = 1.00313643e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClSn.dat") ==> Suspected discontinuity encountered at r=1.22499949e+00 (|T^5| = 9.10855188e+01) ==> Suspected discontinuity encountered at r=1.23499949e+00 (|T^5| = 7.74519060e+01) ==> Suspected discontinuity encountered at r=1.24499949e+00 (|T^5| = 6.59314779e+01) ==> Suspected discontinuity encountered at r=1.25499949e+00 (|T^5| = 5.62460079e+01) ==> Suspected discontinuity encountered at r=1.26499949e+00 (|T^5| = 4.79821090e+01) ==> Suspected discontinuity encountered at r=1.27499949e+00 (|T^5| = 4.10346849e+01) ==> Suspected discontinuity encountered at r=1.28499949e+00 (|T^5| = 3.51088603e+01) ==> Suspected discontinuity encountered at r=1.29499949e+00 (|T^5| = 3.00659821e+01) ==> Suspected discontinuity encountered at r=1.30499949e+00 (|T^5| = 2.58119914e+01) ==> Suspected discontinuity encountered at r=1.31499949e+00 (|T^5| = 2.21612127e+01) ==> Suspected discontinuity encountered at r=1.32499949e+00 (|T^5| = 1.90476061e+01) ==> Suspected discontinuity encountered at r=1.33499949e+00 (|T^5| = 1.64021713e+01) ==> Suspected discontinuity encountered at r=1.34499949e+00 (|T^5| = 1.41290752e+01) ==> Suspected discontinuity encountered at r=1.35499949e+00 (|T^5| = 1.21947707e+01) ==> Suspected discontinuity encountered at r=1.36499949e+00 (|T^5| = 1.05293529e+01) ==> Suspected discontinuity encountered at r=1.37499949e+00 (|T^5| = 9.09428782e+00) ==> Suspected discontinuity encountered at r=1.38499949e+00 (|T^5| = 7.88859487e+00) ==> Suspected discontinuity encountered at r=1.39499949e+00 (|T^5| = 6.81643630e+00) ==> Suspected discontinuity encountered at r=1.40499949e+00 (|T^5| = 5.92065633e+00) ==> Suspected discontinuity encountered at r=1.41499949e+00 (|T^5| = 5.13537014e+00) ==> Suspected discontinuity encountered at r=1.42499949e+00 (|T^5| = 4.47005974e+00) ==> Suspected discontinuity encountered at r=1.43499949e+00 (|T^5| = 3.87527626e+00) ==> Suspected discontinuity encountered at r=1.44499949e+00 (|T^5| = 3.38579743e+00) ==> Suspected discontinuity encountered at r=1.45499949e+00 (|T^5| = 2.94455721e+00) ==> Suspected discontinuity encountered at r=1.46499949e+00 (|T^5| = 2.56968405e+00) ==> Suspected discontinuity encountered at r=1.47499949e+00 (|T^5| = 2.24377924e+00) ==> Suspected discontinuity encountered at r=1.48499949e+00 (|T^5| = 1.96088053e+00) ==> Suspected discontinuity encountered at r=1.49499949e+00 (|T^5| = 1.71375645e+00) ==> Suspected discontinuity encountered at r=1.50499949e+00 (|T^5| = 1.50353110e+00) ==> Suspected discontinuity encountered at r=1.51499949e+00 (|T^5| = 1.31334642e+00) ==> Suspected discontinuity encountered at r=1.52499949e+00 (|T^5| = 1.15577918e+00) ==> Suspected discontinuity encountered at r=1.53499949e+00 (|T^5| = 1.01003436e+00) ==> Suspected discontinuity encountered at r=8.55499949e+00 (|T^5| = 1.22860204e+01) ----------------------------------------------------------------------------------------------------- DIMER Cl--Sr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.97000090e+00 -7.74107533e-01 34 68 none Cutoff separation: 1.05838650e+01 -4.02106766e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -4.02106766e-12 yes 1st-Deriv 4.28769715e-04 ** NO ** 2nd-Deriv -2.83462725e-04 ** NO ** 3rd-Deriv 2.14114409e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.48500,10.58386] at 910 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ClSr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ClSr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClSr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClSr.dat") ==> Suspected discontinuity encountered at r=1.50500045e+00 (|T^5| = 4.92061715e+00) ==> Suspected discontinuity encountered at r=1.51500045e+00 (|T^5| = 4.27383592e+00) ==> Suspected discontinuity encountered at r=1.52500045e+00 (|T^5| = 3.77242335e+00) ==> Suspected discontinuity encountered at r=1.53500045e+00 (|T^5| = 3.29726061e+00) ==> Suspected discontinuity encountered at r=1.54500045e+00 (|T^5| = 2.90961699e+00) ==> Suspected discontinuity encountered at r=1.55500045e+00 (|T^5| = 2.54503478e+00) ==> Suspected discontinuity encountered at r=1.56500045e+00 (|T^5| = 2.25355845e+00) ==> Suspected discontinuity encountered at r=1.57500045e+00 (|T^5| = 1.96765636e+00) ==> Suspected discontinuity encountered at r=1.58500045e+00 (|T^5| = 1.75062626e+00) ==> Suspected discontinuity encountered at r=1.59500045e+00 (|T^5| = 1.53660360e+00) ==> Suspected discontinuity encountered at r=1.60500045e+00 (|T^5| = 1.35287325e+00) ==> Suspected discontinuity encountered at r=1.61500045e+00 (|T^5| = 1.20501178e+00) ==> Suspected discontinuity encountered at r=1.62500045e+00 (|T^5| = 1.05646279e+00) ----------------------------------------------------------------------------------------------------- DIMER Cl--Ta ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.72000055e+00 -4.23243043e+00 32 64 none Cutoff separation: 9.69296499e+00 -1.32265518e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.32265518e-11 yes 1st-Deriv 2.55976810e-03 ** NO ** 2nd-Deriv -1.84782197e-03 ** NO ** 3rd-Deriv 1.52404476e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.36000,9.69296] at 834 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ClTa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ClTa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClTa.dat") ==> Suspected discontinuity encountered at r=1.38000027e+00 (|T^5| = 3.82601805e+00) ==> Suspected discontinuity encountered at r=1.39000027e+00 (|T^5| = 3.33692454e+00) ==> Suspected discontinuity encountered at r=1.40000027e+00 (|T^5| = 2.91317034e+00) ==> Suspected discontinuity encountered at r=1.41000027e+00 (|T^5| = 2.54563808e+00) ==> Suspected discontinuity encountered at r=1.42000027e+00 (|T^5| = 2.22661038e+00) ==> Suspected discontinuity encountered at r=1.43000027e+00 (|T^5| = 1.94942337e+00) ==> Suspected discontinuity encountered at r=1.44000027e+00 (|T^5| = 1.70822720e+00) ==> Suspected discontinuity encountered at r=1.45000027e+00 (|T^5| = 1.49833037e+00) ==> Suspected discontinuity encountered at r=1.46000027e+00 (|T^5| = 1.31535247e+00) ==> Suspected discontinuity encountered at r=1.47000027e+00 (|T^5| = 1.15573706e+00) ==> Suspected discontinuity encountered at r=1.48000027e+00 (|T^5| = 1.01641641e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClTa.dat") ==> Suspected discontinuity encountered at r=1.38000027e+00 (|T^5| = 5.25596603e+01) ==> Suspected discontinuity encountered at r=1.39000027e+00 (|T^5| = 4.54659736e+01) ==> Suspected discontinuity encountered at r=1.40000027e+00 (|T^5| = 3.94264436e+01) ==> Suspected discontinuity encountered at r=1.41000027e+00 (|T^5| = 3.42045281e+01) ==> Suspected discontinuity encountered at r=1.42000027e+00 (|T^5| = 2.97282291e+01) ==> Suspected discontinuity encountered at r=1.43000027e+00 (|T^5| = 2.58020642e+01) ==> Suspected discontinuity encountered at r=1.44000027e+00 (|T^5| = 2.25058120e+01) ==> Suspected discontinuity encountered at r=1.45000027e+00 (|T^5| = 1.95590257e+01) ==> Suspected discontinuity encountered at r=1.46000027e+00 (|T^5| = 1.70906298e+01) ==> Suspected discontinuity encountered at r=1.47000027e+00 (|T^5| = 1.48889974e+01) ==> Suspected discontinuity encountered at r=1.48000027e+00 (|T^5| = 1.30144553e+01) ==> Suspected discontinuity encountered at r=1.49000027e+00 (|T^5| = 1.13887927e+01) ==> Suspected discontinuity encountered at r=1.50000027e+00 (|T^5| = 9.94835233e+00) ==> Suspected discontinuity encountered at r=1.51000027e+00 (|T^5| = 8.72601297e+00) ==> Suspected discontinuity encountered at r=1.52000027e+00 (|T^5| = 7.63927579e+00) ==> Suspected discontinuity encountered at r=1.53000027e+00 (|T^5| = 6.72367254e+00) ==> Suspected discontinuity encountered at r=1.54000027e+00 (|T^5| = 5.87194645e+00) ==> Suspected discontinuity encountered at r=1.55000027e+00 (|T^5| = 5.19163647e+00) ==> Suspected discontinuity encountered at r=1.56000027e+00 (|T^5| = 4.54445740e+00) ==> Suspected discontinuity encountered at r=1.57000027e+00 (|T^5| = 4.01461966e+00) ==> Suspected discontinuity encountered at r=1.58000027e+00 (|T^5| = 3.53033343e+00) ==> Suspected discontinuity encountered at r=1.59000027e+00 (|T^5| = 3.10971272e+00) ==> Suspected discontinuity encountered at r=1.60000027e+00 (|T^5| = 2.75488660e+00) ==> Suspected discontinuity encountered at r=1.61000027e+00 (|T^5| = 2.42006877e+00) ==> Suspected discontinuity encountered at r=1.62000027e+00 (|T^5| = 2.15037016e+00) ==> Suspected discontinuity encountered at r=1.63000027e+00 (|T^5| = 1.89101397e+00) ==> Suspected discontinuity encountered at r=1.64000027e+00 (|T^5| = 1.68491378e+00) ==> Suspected discontinuity encountered at r=1.65000027e+00 (|T^5| = 1.48141568e+00) ==> Suspected discontinuity encountered at r=1.66000027e+00 (|T^5| = 1.32096417e+00) ==> Suspected discontinuity encountered at r=1.67000027e+00 (|T^5| = 1.17014211e+00) ==> Suspected discontinuity encountered at r=1.68000027e+00 (|T^5| = 1.03489092e+00) ==> Suspected discontinuity encountered at r=9.66000027e+00 (|T^5| = 3.18419553e+01) ----------------------------------------------------------------------------------------------------- DIMER Cl--Tb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.95999976e+00 -2.50285778e+00 34 68 none Cutoff separation: 1.05482150e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.39099795e-03 ** NO ** 2nd-Deriv -9.22857007e-04 ** NO ** 3rd-Deriv 6.98923955e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.48000,10.54822] at 907 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ClTb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ClTb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClTb.dat") ==> Suspected discontinuity encountered at r=1.49999988e+00 (|T^5| = 1.28636596e+00) ==> Suspected discontinuity encountered at r=1.50999988e+00 (|T^5| = 1.13412534e+00) ==> Suspected discontinuity encountered at r=1.51999988e+00 (|T^5| = 1.00081646e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClTb.dat") ==> Suspected discontinuity encountered at r=1.49999988e+00 (|T^5| = 1.62256967e+01) ==> Suspected discontinuity encountered at r=1.50999988e+00 (|T^5| = 1.42557447e+01) ==> Suspected discontinuity encountered at r=1.51999988e+00 (|T^5| = 1.24662271e+01) ==> Suspected discontinuity encountered at r=1.52999988e+00 (|T^5| = 1.09570408e+01) ==> Suspected discontinuity encountered at r=1.53999988e+00 (|T^5| = 9.59603693e+00) ==> Suspected discontinuity encountered at r=1.54999988e+00 (|T^5| = 8.46298032e+00) ==> Suspected discontinuity encountered at r=1.55999988e+00 (|T^5| = 7.43414820e+00) ==> Suspected discontinuity encountered at r=1.56999988e+00 (|T^5| = 6.53721059e+00) ==> Suspected discontinuity encountered at r=1.57999988e+00 (|T^5| = 5.75833362e+00) ==> Suspected discontinuity encountered at r=1.58999988e+00 (|T^5| = 5.09405249e+00) ==> Suspected discontinuity encountered at r=1.59999988e+00 (|T^5| = 4.47905139e+00) ==> Suspected discontinuity encountered at r=1.60999988e+00 (|T^5| = 3.95733909e+00) ==> Suspected discontinuity encountered at r=1.61999988e+00 (|T^5| = 3.51145270e+00) ==> Suspected discontinuity encountered at r=1.62999988e+00 (|T^5| = 3.08346404e+00) ==> Suspected discontinuity encountered at r=1.63999988e+00 (|T^5| = 2.74841492e+00) ==> Suspected discontinuity encountered at r=1.64999988e+00 (|T^5| = 2.42399619e+00) ==> Suspected discontinuity encountered at r=1.65999988e+00 (|T^5| = 2.15498568e+00) ==> Suspected discontinuity encountered at r=1.66999988e+00 (|T^5| = 1.90474604e+00) ==> Suspected discontinuity encountered at r=1.67999988e+00 (|T^5| = 1.69544008e+00) ==> Suspected discontinuity encountered at r=1.68999988e+00 (|T^5| = 1.50317859e+00) ==> Suspected discontinuity encountered at r=1.69999988e+00 (|T^5| = 1.33834413e+00) ==> Suspected discontinuity encountered at r=1.70999988e+00 (|T^5| = 1.20737622e+00) ==> Suspected discontinuity encountered at r=1.71999988e+00 (|T^5| = 1.03576236e+00) ----------------------------------------------------------------------------------------------------- DIMER Cl--Tc ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.48999685e+00 -3.88986201e+00 32 64 none Cutoff separation: 8.87336501e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.56981368e-03 ** NO ** 2nd-Deriv -2.02646385e-03 ** NO ** 3rd-Deriv 1.82465398e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.24500,8.87337] at 763 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ClTc.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ClTc.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClTc.dat") ==> Suspected discontinuity encountered at r=1.26499843e+00 (|T^5| = 6.32817743e+00) ==> Suspected discontinuity encountered at r=1.27499843e+00 (|T^5| = 5.45139968e+00) ==> Suspected discontinuity encountered at r=1.28499843e+00 (|T^5| = 4.70155343e+00) ==> Suspected discontinuity encountered at r=1.29499843e+00 (|T^5| = 4.05948655e+00) ==> Suspected discontinuity encountered at r=1.30499843e+00 (|T^5| = 3.50903186e+00) ==> Suspected discontinuity encountered at r=1.31499843e+00 (|T^5| = 3.03658968e+00) ==> Suspected discontinuity encountered at r=1.32499843e+00 (|T^5| = 2.63061429e+00) ==> Suspected discontinuity encountered at r=1.33499843e+00 (|T^5| = 2.28137045e+00) ==> Suspected discontinuity encountered at r=1.34499843e+00 (|T^5| = 1.98058357e+00) ==> Suspected discontinuity encountered at r=1.35499843e+00 (|T^5| = 1.72123146e+00) ==> Suspected discontinuity encountered at r=1.36499843e+00 (|T^5| = 1.49741330e+00) ==> Suspected discontinuity encountered at r=1.37499843e+00 (|T^5| = 1.30397530e+00) ==> Suspected discontinuity encountered at r=1.38499843e+00 (|T^5| = 1.13668708e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClTc.dat") ==> Suspected discontinuity encountered at r=1.26499843e+00 (|T^5| = 9.48347974e+01) ==> Suspected discontinuity encountered at r=1.27499843e+00 (|T^5| = 8.08871211e+01) ==> Suspected discontinuity encountered at r=1.28499843e+00 (|T^5| = 6.93845352e+01) ==> Suspected discontinuity encountered at r=1.29499843e+00 (|T^5| = 5.93326129e+01) ==> Suspected discontinuity encountered at r=1.30499843e+00 (|T^5| = 5.09570765e+01) ==> Suspected discontinuity encountered at r=1.31499843e+00 (|T^5| = 4.37497955e+01) ==> Suspected discontinuity encountered at r=1.32499843e+00 (|T^5| = 3.75968284e+01) ==> Suspected discontinuity encountered at r=1.33499843e+00 (|T^5| = 3.23929864e+01) ==> Suspected discontinuity encountered at r=1.34499843e+00 (|T^5| = 2.78782553e+01) ==> Suspected discontinuity encountered at r=1.35499843e+00 (|T^5| = 2.40969097e+01) ==> Suspected discontinuity encountered at r=1.36499843e+00 (|T^5| = 2.07593896e+01) ==> Suspected discontinuity encountered at r=1.37499843e+00 (|T^5| = 1.79801637e+01) ==> Suspected discontinuity encountered at r=1.38499843e+00 (|T^5| = 1.55589985e+01) ==> Suspected discontinuity encountered at r=1.39499843e+00 (|T^5| = 1.34598837e+01) ==> Suspected discontinuity encountered at r=1.40499843e+00 (|T^5| = 1.16948997e+01) ==> Suspected discontinuity encountered at r=1.41499843e+00 (|T^5| = 1.01335445e+01) ==> Suspected discontinuity encountered at r=1.42499843e+00 (|T^5| = 8.82158235e+00) ==> Suspected discontinuity encountered at r=1.43499843e+00 (|T^5| = 7.66630740e+00) ==> Suspected discontinuity encountered at r=1.44499843e+00 (|T^5| = 6.66763751e+00) ==> Suspected discontinuity encountered at r=1.45499843e+00 (|T^5| = 5.82322616e+00) ==> Suspected discontinuity encountered at r=1.46499843e+00 (|T^5| = 5.07416562e+00) ==> Suspected discontinuity encountered at r=1.47499843e+00 (|T^5| = 4.42149789e+00) ==> Suspected discontinuity encountered at r=1.48499843e+00 (|T^5| = 3.88331844e+00) ==> Suspected discontinuity encountered at r=1.49499843e+00 (|T^5| = 3.37868506e+00) ==> Suspected discontinuity encountered at r=1.50499843e+00 (|T^5| = 2.96589373e+00) ==> Suspected discontinuity encountered at r=1.51499843e+00 (|T^5| = 2.59679893e+00) ==> Suspected discontinuity encountered at r=1.52499843e+00 (|T^5| = 2.28219411e+00) ==> Suspected discontinuity encountered at r=1.53499843e+00 (|T^5| = 1.99289890e+00) ==> Suspected discontinuity encountered at r=1.54499843e+00 (|T^5| = 1.76276528e+00) ==> Suspected discontinuity encountered at r=1.55499843e+00 (|T^5| = 1.53943293e+00) ==> Suspected discontinuity encountered at r=1.56499843e+00 (|T^5| = 1.36269641e+00) ==> Suspected discontinuity encountered at r=1.57499843e+00 (|T^5| = 1.19325672e+00) ==> Suspected discontinuity encountered at r=1.58499843e+00 (|T^5| = 1.05742209e+00) ----------------------------------------------------------------------------------------------------- DIMER Cl--Te ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.39999784e+00 -3.43125599e+00 33 66 none Cutoff separation: 8.55262500e+00 -1.02683400e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.02683400e-11 yes 1st-Deriv 2.35188223e-03 ** NO ** 2nd-Deriv -1.92412060e-03 ** NO ** 3rd-Deriv 1.79856903e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.20000,8.55262] at 736 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ClTe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ClTe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClTe.dat") ==> Suspected discontinuity encountered at r=1.21999892e+00 (|T^5| = 7.12496391e+00) ==> Suspected discontinuity encountered at r=1.22999892e+00 (|T^5| = 6.10434957e+00) ==> Suspected discontinuity encountered at r=1.23999892e+00 (|T^5| = 5.23647183e+00) ==> Suspected discontinuity encountered at r=1.24999892e+00 (|T^5| = 4.49749253e+00) ==> Suspected discontinuity encountered at r=1.25999892e+00 (|T^5| = 3.86741734e+00) ==> Suspected discontinuity encountered at r=1.26999892e+00 (|T^5| = 3.32963949e+00) ==> Suspected discontinuity encountered at r=1.27999892e+00 (|T^5| = 2.86992326e+00) ==> Suspected discontinuity encountered at r=1.28999892e+00 (|T^5| = 2.47656468e+00) ==> Suspected discontinuity encountered at r=1.29999892e+00 (|T^5| = 2.13953263e+00) ==> Suspected discontinuity encountered at r=1.30999892e+00 (|T^5| = 1.85042290e+00) ==> Suspected discontinuity encountered at r=1.31999892e+00 (|T^5| = 1.60214419e+00) ==> Suspected discontinuity encountered at r=1.32999892e+00 (|T^5| = 1.38869351e+00) ==> Suspected discontinuity encountered at r=1.33999892e+00 (|T^5| = 1.20492602e+00) ==> Suspected discontinuity encountered at r=1.34999892e+00 (|T^5| = 1.04660648e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClTe.dat") ==> Suspected discontinuity encountered at r=1.21999892e+00 (|T^5| = 1.10591443e+02) ==> Suspected discontinuity encountered at r=1.22999892e+00 (|T^5| = 9.40152956e+01) ==> Suspected discontinuity encountered at r=1.23999892e+00 (|T^5| = 7.99651456e+01) ==> Suspected discontinuity encountered at r=1.24999892e+00 (|T^5| = 6.81718247e+01) ==> Suspected discontinuity encountered at r=1.25999892e+00 (|T^5| = 5.81042760e+01) ==> Suspected discontinuity encountered at r=1.26999892e+00 (|T^5| = 4.96985971e+01) ==> Suspected discontinuity encountered at r=1.27999892e+00 (|T^5| = 4.24578197e+01) ==> Suspected discontinuity encountered at r=1.28999892e+00 (|T^5| = 3.63593322e+01) ==> Suspected discontinuity encountered at r=1.29999892e+00 (|T^5| = 3.11933905e+01) ==> Suspected discontinuity encountered at r=1.30999892e+00 (|T^5| = 2.67629044e+01) ==> Suspected discontinuity encountered at r=1.31999892e+00 (|T^5| = 2.29752721e+01) ==> Suspected discontinuity encountered at r=1.32999892e+00 (|T^5| = 1.98049147e+01) ==> Suspected discontinuity encountered at r=1.33999892e+00 (|T^5| = 1.70315637e+01) ==> Suspected discontinuity encountered at r=1.34999892e+00 (|T^5| = 1.46818159e+01) ==> Suspected discontinuity encountered at r=1.35999892e+00 (|T^5| = 1.26915376e+01) ==> Suspected discontinuity encountered at r=1.36999892e+00 (|T^5| = 1.09477335e+01) ==> Suspected discontinuity encountered at r=1.37999892e+00 (|T^5| = 9.48215118e+00) ==> Suspected discontinuity encountered at r=1.38999892e+00 (|T^5| = 8.19925146e+00) ==> Suspected discontinuity encountered at r=1.39999892e+00 (|T^5| = 7.12292262e+00) ==> Suspected discontinuity encountered at r=1.40999892e+00 (|T^5| = 6.15800004e+00) ==> Suspected discontinuity encountered at r=1.41999892e+00 (|T^5| = 5.37170424e+00) ==> Suspected discontinuity encountered at r=1.42999892e+00 (|T^5| = 4.65034839e+00) ==> Suspected discontinuity encountered at r=1.43999892e+00 (|T^5| = 4.06285075e+00) ==> Suspected discontinuity encountered at r=1.44999892e+00 (|T^5| = 3.52525069e+00) ==> Suspected discontinuity encountered at r=1.45999892e+00 (|T^5| = 3.08366469e+00) ==> Suspected discontinuity encountered at r=1.46999892e+00 (|T^5| = 2.68574861e+00) ==> Suspected discontinuity encountered at r=1.47999892e+00 (|T^5| = 2.34808238e+00) ==> Suspected discontinuity encountered at r=1.48999892e+00 (|T^5| = 2.05064727e+00) ==> Suspected discontinuity encountered at r=1.49999892e+00 (|T^5| = 1.79834330e+00) ==> Suspected discontinuity encountered at r=1.50999892e+00 (|T^5| = 1.57007046e+00) ==> Suspected discontinuity encountered at r=1.51999892e+00 (|T^5| = 1.38168701e+00) ==> Suspected discontinuity encountered at r=1.52999892e+00 (|T^5| = 1.20662681e+00) ==> Suspected discontinuity encountered at r=1.53999892e+00 (|T^5| = 1.06459430e+00) ==> Suspected discontinuity encountered at r=8.51999892e+00 (|T^5| = 4.03461606e+01) ----------------------------------------------------------------------------------------------------- DIMER Cl--Th ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.07999657e+00 -3.21712762e+00 34 68 none Cutoff separation: 1.09758650e+01 -7.80562680e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -7.80562680e-12 yes 1st-Deriv 1.71827135e-03 ** NO ** 2nd-Deriv -1.09539093e-03 ** NO ** 3rd-Deriv 7.97856204e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.54000,10.97586] at 944 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ClTh.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ClTh.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClTh.dat") ==> Suspected discontinuity encountered at r=1.55999829e+00 (|T^5| = 1.26702738e+00) ==> Suspected discontinuity encountered at r=1.56999829e+00 (|T^5| = 1.12260386e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClTh.dat") ==> Suspected discontinuity encountered at r=1.55999829e+00 (|T^5| = 1.54339597e+01) ==> Suspected discontinuity encountered at r=1.56999829e+00 (|T^5| = 1.35045355e+01) ==> Suspected discontinuity encountered at r=1.57999829e+00 (|T^5| = 1.19605483e+01) ==> Suspected discontinuity encountered at r=1.58999829e+00 (|T^5| = 1.05270700e+01) ==> Suspected discontinuity encountered at r=1.59999829e+00 (|T^5| = 9.28715901e+00) ==> Suspected discontinuity encountered at r=1.60999829e+00 (|T^5| = 8.19567562e+00) ==> Suspected discontinuity encountered at r=1.61999829e+00 (|T^5| = 7.26404585e+00) ==> Suspected discontinuity encountered at r=1.62999829e+00 (|T^5| = 6.40443254e+00) ==> Suspected discontinuity encountered at r=1.63999829e+00 (|T^5| = 5.67819865e+00) ==> Suspected discontinuity encountered at r=1.64999829e+00 (|T^5| = 5.01801378e+00) ==> Suspected discontinuity encountered at r=1.65999829e+00 (|T^5| = 4.48028420e+00) ==> Suspected discontinuity encountered at r=1.66999829e+00 (|T^5| = 3.93008080e+00) ==> Suspected discontinuity encountered at r=1.67999829e+00 (|T^5| = 3.51715879e+00) ==> Suspected discontinuity encountered at r=1.68999829e+00 (|T^5| = 3.12291705e+00) ==> Suspected discontinuity encountered at r=1.69999829e+00 (|T^5| = 2.74419172e+00) ==> Suspected discontinuity encountered at r=1.70999829e+00 (|T^5| = 2.54019727e+00) ==> Suspected discontinuity encountered at r=1.71999829e+00 (|T^5| = 2.10722584e+00) ==> Suspected discontinuity encountered at r=1.72999829e+00 (|T^5| = 2.00293129e+00) ==> Suspected discontinuity encountered at r=1.73999829e+00 (|T^5| = 1.71769667e+00) ==> Suspected discontinuity encountered at r=1.74999829e+00 (|T^5| = 1.57116894e+00) ==> Suspected discontinuity encountered at r=1.75999829e+00 (|T^5| = 1.38407947e+00) ==> Suspected discontinuity encountered at r=1.76999829e+00 (|T^5| = 1.23465475e+00) ==> Suspected discontinuity encountered at r=1.77999829e+00 (|T^5| = 1.11354330e+00) ----------------------------------------------------------------------------------------------------- DIMER Cl--Ti ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.62000040e+00 -2.29807604e+00 32 64 none Cutoff separation: 9.33661499e+00 -1.03281919e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.03281919e-11 yes 1st-Deriv 1.44291167e-03 ** NO ** 2nd-Deriv -1.08135040e-03 ** NO ** 3rd-Deriv 9.25915250e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.31000,9.33661] at 803 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ClTi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ClTi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClTi.dat") ==> Suspected discontinuity encountered at r=1.33000020e+00 (|T^5| = 2.66595483e+00) ==> Suspected discontinuity encountered at r=1.34000020e+00 (|T^5| = 2.31327249e+00) ==> Suspected discontinuity encountered at r=1.35000020e+00 (|T^5| = 2.00937029e+00) ==> Suspected discontinuity encountered at r=1.36000020e+00 (|T^5| = 1.74718086e+00) ==> Suspected discontinuity encountered at r=1.37000020e+00 (|T^5| = 1.52077625e+00) ==> Suspected discontinuity encountered at r=1.38000020e+00 (|T^5| = 1.32500266e+00) ==> Suspected discontinuity encountered at r=1.39000020e+00 (|T^5| = 1.15561094e+00) ==> Suspected discontinuity encountered at r=1.40000020e+00 (|T^5| = 1.00884972e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClTi.dat") ==> Suspected discontinuity encountered at r=1.33000020e+00 (|T^5| = 3.80198928e+01) ==> Suspected discontinuity encountered at r=1.34000020e+00 (|T^5| = 3.26586628e+01) ==> Suspected discontinuity encountered at r=1.35000020e+00 (|T^5| = 2.82305383e+01) ==> Suspected discontinuity encountered at r=1.36000020e+00 (|T^5| = 2.43144023e+01) ==> Suspected discontinuity encountered at r=1.37000020e+00 (|T^5| = 2.10534136e+01) ==> Suspected discontinuity encountered at r=1.38000020e+00 (|T^5| = 1.81705206e+01) ==> Suspected discontinuity encountered at r=1.39000020e+00 (|T^5| = 1.57588479e+01) ==> Suspected discontinuity encountered at r=1.40000020e+00 (|T^5| = 1.36746378e+01) ==> Suspected discontinuity encountered at r=1.41000020e+00 (|T^5| = 1.18084917e+01) ==> Suspected discontinuity encountered at r=1.42000020e+00 (|T^5| = 1.03216533e+01) ==> Suspected discontinuity encountered at r=1.43000020e+00 (|T^5| = 8.93190151e+00) ==> Suspected discontinuity encountered at r=1.44000020e+00 (|T^5| = 7.78685218e+00) ==> Suspected discontinuity encountered at r=1.45000020e+00 (|T^5| = 6.78072182e+00) ==> Suspected discontinuity encountered at r=1.46000020e+00 (|T^5| = 5.91538739e+00) ==> Suspected discontinuity encountered at r=1.47000020e+00 (|T^5| = 5.15880394e+00) ==> Suspected discontinuity encountered at r=1.48000020e+00 (|T^5| = 4.50171613e+00) ==> Suspected discontinuity encountered at r=1.49000020e+00 (|T^5| = 3.95169430e+00) ==> Suspected discontinuity encountered at r=1.50000020e+00 (|T^5| = 3.43986067e+00) ==> Suspected discontinuity encountered at r=1.51000020e+00 (|T^5| = 3.02086481e+00) ==> Suspected discontinuity encountered at r=1.52000020e+00 (|T^5| = 2.65102755e+00) ==> Suspected discontinuity encountered at r=1.53000020e+00 (|T^5| = 2.32254262e+00) ==> Suspected discontinuity encountered at r=1.54000020e+00 (|T^5| = 2.03750153e+00) ==> Suspected discontinuity encountered at r=1.55000020e+00 (|T^5| = 1.79422796e+00) ==> Suspected discontinuity encountered at r=1.56000020e+00 (|T^5| = 1.57793917e+00) ==> Suspected discontinuity encountered at r=1.57000020e+00 (|T^5| = 1.38595616e+00) ==> Suspected discontinuity encountered at r=1.58000020e+00 (|T^5| = 1.22391564e+00) ==> Suspected discontinuity encountered at r=1.59000020e+00 (|T^5| = 1.07998564e+00) ----------------------------------------------------------------------------------------------------- DIMER Cl--Tl ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.47000019e+00 -1.60692036e+00 32 64 none Cutoff separation: 8.80206500e+00 -3.85262135e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -3.85262135e-13 yes 1st-Deriv 1.07023125e-03 ** NO ** 2nd-Deriv -8.50764195e-04 ** NO ** 3rd-Deriv 7.72714189e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.23500,8.80206] at 757 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ClTl.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ClTl.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClTl.dat") ==> Suspected discontinuity encountered at r=1.25500009e+00 (|T^5| = 2.75784138e+00) ==> Suspected discontinuity encountered at r=1.26500009e+00 (|T^5| = 2.37293640e+00) ==> Suspected discontinuity encountered at r=1.27500009e+00 (|T^5| = 2.04417711e+00) ==> Suspected discontinuity encountered at r=1.28500009e+00 (|T^5| = 1.76297787e+00) ==> Suspected discontinuity encountered at r=1.29500009e+00 (|T^5| = 1.52222174e+00) ==> Suspected discontinuity encountered at r=1.30500009e+00 (|T^5| = 1.31580373e+00) ==> Suspected discontinuity encountered at r=1.31500009e+00 (|T^5| = 1.13865417e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClTl.dat") ==> Suspected discontinuity encountered at r=1.25500009e+00 (|T^5| = 4.16241625e+01) ==> Suspected discontinuity encountered at r=1.26500009e+00 (|T^5| = 3.55225664e+01) ==> Suspected discontinuity encountered at r=1.27500009e+00 (|T^5| = 3.03727761e+01) ==> Suspected discontinuity encountered at r=1.28500009e+00 (|T^5| = 2.59927381e+01) ==> Suspected discontinuity encountered at r=1.29500009e+00 (|T^5| = 2.22559818e+01) ==> Suspected discontinuity encountered at r=1.30500009e+00 (|T^5| = 1.91155240e+01) ==> Suspected discontinuity encountered at r=1.31500009e+00 (|T^5| = 1.63881432e+01) ==> Suspected discontinuity encountered at r=1.32500009e+00 (|T^5| = 1.41167124e+01) ==> Suspected discontinuity encountered at r=1.33500009e+00 (|T^5| = 1.21300331e+01) ==> Suspected discontinuity encountered at r=1.34500009e+00 (|T^5| = 1.04705584e+01) ==> Suspected discontinuity encountered at r=1.35500009e+00 (|T^5| = 9.02103855e+00) ==> Suspected discontinuity encountered at r=1.36500009e+00 (|T^5| = 7.79379339e+00) ==> Suspected discontinuity encountered at r=1.37500009e+00 (|T^5| = 6.73900056e+00) ==> Suspected discontinuity encountered at r=1.38500009e+00 (|T^5| = 5.83161644e+00) ==> Suspected discontinuity encountered at r=1.39500009e+00 (|T^5| = 5.05286785e+00) ==> Suspected discontinuity encountered at r=1.40500009e+00 (|T^5| = 4.38054916e+00) ==> Suspected discontinuity encountered at r=1.41500009e+00 (|T^5| = 3.80286312e+00) ==> Suspected discontinuity encountered at r=1.42500009e+00 (|T^5| = 3.30642284e+00) ==> Suspected discontinuity encountered at r=1.43500009e+00 (|T^5| = 2.87278419e+00) ==> Suspected discontinuity encountered at r=1.44500009e+00 (|T^5| = 2.50491005e+00) ==> Suspected discontinuity encountered at r=1.45500009e+00 (|T^5| = 2.17991019e+00) ==> Suspected discontinuity encountered at r=1.46500009e+00 (|T^5| = 1.90225902e+00) ==> Suspected discontinuity encountered at r=1.47500009e+00 (|T^5| = 1.66207094e+00) ==> Suspected discontinuity encountered at r=1.48500009e+00 (|T^5| = 1.45074577e+00) ==> Suspected discontinuity encountered at r=1.49500009e+00 (|T^5| = 1.27092434e+00) ==> Suspected discontinuity encountered at r=1.50500009e+00 (|T^5| = 1.11002064e+00) ----------------------------------------------------------------------------------------------------- DIMER Cl--Tm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.92000084e+00 -1.52701541e+00 34 69 none Cutoff separation: 1.04057150e+01 -1.50952037e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.50952037e-12 yes 1st-Deriv 8.60262791e-04 ** NO ** 2nd-Deriv -5.78462702e-04 ** NO ** 3rd-Deriv 4.44424177e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.46000,10.40571] at 895 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ClTm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ClTm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClTm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClTm.dat") ==> Suspected discontinuity encountered at r=1.48000042e+00 (|T^5| = 1.09772006e+01) ==> Suspected discontinuity encountered at r=1.49000042e+00 (|T^5| = 9.64451435e+00) ==> Suspected discontinuity encountered at r=1.50000042e+00 (|T^5| = 8.39919800e+00) ==> Suspected discontinuity encountered at r=1.51000042e+00 (|T^5| = 7.40118846e+00) ==> Suspected discontinuity encountered at r=1.52000042e+00 (|T^5| = 6.44187944e+00) ==> Suspected discontinuity encountered at r=1.53000042e+00 (|T^5| = 5.68770956e+00) ==> Suspected discontinuity encountered at r=1.54000042e+00 (|T^5| = 4.97087325e+00) ==> Suspected discontinuity encountered at r=1.55000042e+00 (|T^5| = 4.38715730e+00) ==> Suspected discontinuity encountered at r=1.56000042e+00 (|T^5| = 3.84824811e+00) ==> Suspected discontinuity encountered at r=1.57000042e+00 (|T^5| = 3.38724997e+00) ==> Suspected discontinuity encountered at r=1.58000042e+00 (|T^5| = 2.98834106e+00) ==> Suspected discontinuity encountered at r=1.59000042e+00 (|T^5| = 2.63527973e+00) ==> Suspected discontinuity encountered at r=1.60000042e+00 (|T^5| = 2.32094668e+00) ==> Suspected discontinuity encountered at r=1.61000042e+00 (|T^5| = 2.05753932e+00) ==> Suspected discontinuity encountered at r=1.62000042e+00 (|T^5| = 1.80691226e+00) ==> Suspected discontinuity encountered at r=1.63000042e+00 (|T^5| = 1.60869928e+00) ==> Suspected discontinuity encountered at r=1.64000042e+00 (|T^5| = 1.42196440e+00) ==> Suspected discontinuity encountered at r=1.65000042e+00 (|T^5| = 1.24935479e+00) ==> Suspected discontinuity encountered at r=1.66000042e+00 (|T^5| = 1.12480742e+00) ----------------------------------------------------------------------------------------------------- DIMER Cl--Ts ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.67000048e+00 -2.36205032e+00 32 64 none Cutoff separation: 9.51481500e+00 -4.01522175e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -4.01522175e-12 yes 1st-Deriv 1.45528513e-03 ** NO ** 2nd-Deriv -1.07019740e-03 ** NO ** 3rd-Deriv 8.99203089e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.33500,9.51481] at 818 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ClTs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ClTs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClTs.dat") ==> Suspected discontinuity encountered at r=1.35500024e+00 (|T^5| = 2.41615271e+00) ==> Suspected discontinuity encountered at r=1.36500024e+00 (|T^5| = 2.10204750e+00) ==> Suspected discontinuity encountered at r=1.37500024e+00 (|T^5| = 1.83054453e+00) ==> Suspected discontinuity encountered at r=1.38500024e+00 (|T^5| = 1.59571330e+00) ==> Suspected discontinuity encountered at r=1.39500024e+00 (|T^5| = 1.39241214e+00) ==> Suspected discontinuity encountered at r=1.40500024e+00 (|T^5| = 1.21613903e+00) ==> Suspected discontinuity encountered at r=1.41500024e+00 (|T^5| = 1.06323174e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClTs.dat") ==> Suspected discontinuity encountered at r=1.35500024e+00 (|T^5| = 3.37804507e+01) ==> Suspected discontinuity encountered at r=1.36500024e+00 (|T^5| = 2.91884433e+01) ==> Suspected discontinuity encountered at r=1.37500024e+00 (|T^5| = 2.52029092e+01) ==> Suspected discontinuity encountered at r=1.38500024e+00 (|T^5| = 2.18504798e+01) ==> Suspected discontinuity encountered at r=1.39500024e+00 (|T^5| = 1.88854441e+01) ==> Suspected discontinuity encountered at r=1.40500024e+00 (|T^5| = 1.64283124e+01) ==> Suspected discontinuity encountered at r=1.41500024e+00 (|T^5| = 1.42169956e+01) ==> Suspected discontinuity encountered at r=1.42500024e+00 (|T^5| = 1.23784732e+01) ==> Suspected discontinuity encountered at r=1.43500024e+00 (|T^5| = 1.07661634e+01) ==> Suspected discontinuity encountered at r=1.44500024e+00 (|T^5| = 9.36242056e+00) ==> Suspected discontinuity encountered at r=1.45500024e+00 (|T^5| = 8.16912510e+00) ==> Suspected discontinuity encountered at r=1.46500024e+00 (|T^5| = 7.12393570e+00) ==> Suspected discontinuity encountered at r=1.47500024e+00 (|T^5| = 6.21664525e+00) ==> Suspected discontinuity encountered at r=1.48500024e+00 (|T^5| = 5.43280467e+00) ==> Suspected discontinuity encountered at r=1.49500024e+00 (|T^5| = 4.76222187e+00) ==> Suspected discontinuity encountered at r=1.50500024e+00 (|T^5| = 4.15112851e+00) ==> Suspected discontinuity encountered at r=1.51500024e+00 (|T^5| = 3.65559782e+00) ==> Suspected discontinuity encountered at r=1.52500024e+00 (|T^5| = 3.19403069e+00) ==> Suspected discontinuity encountered at r=1.53500024e+00 (|T^5| = 2.80733423e+00) ==> Suspected discontinuity encountered at r=1.54500024e+00 (|T^5| = 2.46793905e+00) ==> Suspected discontinuity encountered at r=1.55500024e+00 (|T^5| = 2.16831877e+00) ==> Suspected discontinuity encountered at r=1.56500024e+00 (|T^5| = 1.90487325e+00) ==> Suspected discontinuity encountered at r=1.57500024e+00 (|T^5| = 1.68469868e+00) ==> Suspected discontinuity encountered at r=1.58500024e+00 (|T^5| = 1.47836084e+00) ==> Suspected discontinuity encountered at r=1.59500024e+00 (|T^5| = 1.30708523e+00) ==> Suspected discontinuity encountered at r=1.60500024e+00 (|T^5| = 1.15306433e+00) ==> Suspected discontinuity encountered at r=1.61500024e+00 (|T^5| = 1.01793921e+00) ----------------------------------------------------------------------------------------------------- DIMER Cl--U ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.97999643e+00 -1.81675879e+00 34 68 none Cutoff separation: 1.06195150e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.00288700e-03 ** NO ** 2nd-Deriv -6.60916096e-04 ** NO ** 3rd-Deriv 4.97156529e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.49000,10.61952] at 913 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ClU.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ClU.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClU.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClU.dat") ==> Suspected discontinuity encountered at r=1.50999822e+00 (|T^5| = 1.11763978e+01) ==> Suspected discontinuity encountered at r=1.51999822e+00 (|T^5| = 9.83993442e+00) ==> Suspected discontinuity encountered at r=1.52999822e+00 (|T^5| = 8.58938383e+00) ==> Suspected discontinuity encountered at r=1.53999822e+00 (|T^5| = 7.59878734e+00) ==> Suspected discontinuity encountered at r=1.54999822e+00 (|T^5| = 6.62001703e+00) ==> Suspected discontinuity encountered at r=1.55999822e+00 (|T^5| = 5.86493817e+00) ==> Suspected discontinuity encountered at r=1.56999822e+00 (|T^5| = 5.14901547e+00) ==> Suspected discontinuity encountered at r=1.57999822e+00 (|T^5| = 4.52694595e+00) ==> Suspected discontinuity encountered at r=1.58999822e+00 (|T^5| = 4.00983644e+00) ==> Suspected discontinuity encountered at r=1.59999822e+00 (|T^5| = 3.52103069e+00) ==> Suspected discontinuity encountered at r=1.60999822e+00 (|T^5| = 3.12568490e+00) ==> Suspected discontinuity encountered at r=1.61999822e+00 (|T^5| = 2.74795464e+00) ==> Suspected discontinuity encountered at r=1.62999822e+00 (|T^5| = 2.44147411e+00) ==> Suspected discontinuity encountered at r=1.63999822e+00 (|T^5| = 2.15178569e+00) ==> Suspected discontinuity encountered at r=1.64999822e+00 (|T^5| = 1.91770789e+00) ==> Suspected discontinuity encountered at r=1.65999822e+00 (|T^5| = 1.68435058e+00) ==> Suspected discontinuity encountered at r=1.66999822e+00 (|T^5| = 1.50903017e+00) ==> Suspected discontinuity encountered at r=1.67999822e+00 (|T^5| = 1.32967133e+00) ==> Suspected discontinuity encountered at r=1.68999822e+00 (|T^5| = 1.18469922e+00) ==> Suspected discontinuity encountered at r=1.69999822e+00 (|T^5| = 1.05082565e+00) ----------------------------------------------------------------------------------------------------- DIMER Cl--V ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.54999806e+00 -3.50943004e+00 32 64 none Cutoff separation: 9.08716500e+00 -7.10331360e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -7.10331360e-12 yes 1st-Deriv 2.26396727e-03 ** NO ** 2nd-Deriv -1.74324280e-03 ** NO ** 3rd-Deriv 1.53364099e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.27500,9.08716] at 782 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ClV.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ClV.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClV.dat") ==> Suspected discontinuity encountered at r=1.29499903e+00 (|T^5| = 4.87433681e+00) ==> Suspected discontinuity encountered at r=1.30499903e+00 (|T^5| = 4.21350099e+00) ==> Suspected discontinuity encountered at r=1.31499903e+00 (|T^5| = 3.64619730e+00) ==> Suspected discontinuity encountered at r=1.32499903e+00 (|T^5| = 3.15874847e+00) ==> Suspected discontinuity encountered at r=1.33499903e+00 (|T^5| = 2.73940987e+00) ==> Suspected discontinuity encountered at r=1.34499903e+00 (|T^5| = 2.37824467e+00) ==> Suspected discontinuity encountered at r=1.35499903e+00 (|T^5| = 2.06685005e+00) ==> Suspected discontinuity encountered at r=1.36499903e+00 (|T^5| = 1.79808527e+00) ==> Suspected discontinuity encountered at r=1.37499903e+00 (|T^5| = 1.56584611e+00) ==> Suspected discontinuity encountered at r=1.38499903e+00 (|T^5| = 1.36493266e+00) ==> Suspected discontinuity encountered at r=1.39499903e+00 (|T^5| = 1.19103712e+00) ==> Suspected discontinuity encountered at r=1.40499903e+00 (|T^5| = 1.04022486e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClV.dat") ==> Suspected discontinuity encountered at r=1.29499903e+00 (|T^5| = 7.13096804e+01) ==> Suspected discontinuity encountered at r=1.30499903e+00 (|T^5| = 6.11503255e+01) ==> Suspected discontinuity encountered at r=1.31499903e+00 (|T^5| = 5.25342917e+01) ==> Suspected discontinuity encountered at r=1.32499903e+00 (|T^5| = 4.51517666e+01) ==> Suspected discontinuity encountered at r=1.33499903e+00 (|T^5| = 3.88778824e+01) ==> Suspected discontinuity encountered at r=1.34499903e+00 (|T^5| = 3.35082517e+01) ==> Suspected discontinuity encountered at r=1.35499903e+00 (|T^5| = 2.88873925e+01) ==> Suspected discontinuity encountered at r=1.36499903e+00 (|T^5| = 2.49524753e+01) ==> Suspected discontinuity encountered at r=1.37499903e+00 (|T^5| = 2.16022339e+01) ==> Suspected discontinuity encountered at r=1.38499903e+00 (|T^5| = 1.86473892e+01) ==> Suspected discontinuity encountered at r=1.39499903e+00 (|T^5| = 1.61941548e+01) ==> Suspected discontinuity encountered at r=1.40499903e+00 (|T^5| = 1.40207267e+01) ==> Suspected discontinuity encountered at r=1.41499903e+00 (|T^5| = 1.21874779e+01) ==> Suspected discontinuity encountered at r=1.42499903e+00 (|T^5| = 1.05727117e+01) ==> Suspected discontinuity encountered at r=1.43499903e+00 (|T^5| = 9.22396187e+00) ==> Suspected discontinuity encountered at r=1.44499903e+00 (|T^5| = 7.99002531e+00) ==> Suspected discontinuity encountered at r=1.45499903e+00 (|T^5| = 7.00406400e+00) ==> Suspected discontinuity encountered at r=1.46499903e+00 (|T^5| = 6.08811150e+00) ==> Suspected discontinuity encountered at r=1.47499903e+00 (|T^5| = 5.31597104e+00) ==> Suspected discontinuity encountered at r=1.48499903e+00 (|T^5| = 4.64982682e+00) ==> Suspected discontinuity encountered at r=1.49499903e+00 (|T^5| = 4.06935828e+00) ==> Suspected discontinuity encountered at r=1.50499903e+00 (|T^5| = 3.55607326e+00) ==> Suspected discontinuity encountered at r=1.51499903e+00 (|T^5| = 3.12433528e+00) ==> Suspected discontinuity encountered at r=1.52499903e+00 (|T^5| = 2.73125504e+00) ==> Suspected discontinuity encountered at r=1.53499903e+00 (|T^5| = 2.40021082e+00) ==> Suspected discontinuity encountered at r=1.54499903e+00 (|T^5| = 2.11475976e+00) ==> Suspected discontinuity encountered at r=1.55499903e+00 (|T^5| = 1.84903250e+00) ==> Suspected discontinuity encountered at r=1.56499903e+00 (|T^5| = 1.63517637e+00) ==> Suspected discontinuity encountered at r=1.57499903e+00 (|T^5| = 1.43543279e+00) ==> Suspected discontinuity encountered at r=1.58499903e+00 (|T^5| = 1.26833555e+00) ==> Suspected discontinuity encountered at r=1.59499903e+00 (|T^5| = 1.11584179e+00) ==> Suspected discontinuity encountered at r=9.05499903e+00 (|T^5| = 4.77171592e+01) ----------------------------------------------------------------------------------------------------- DIMER Cl--W ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.63999707e+00 -5.54190231e+00 32 64 none Cutoff separation: 9.40786499e+00 -2.03444128e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -2.03444128e-11 yes 1st-Deriv 3.45330829e-03 ** NO ** 2nd-Deriv -2.56838675e-03 ** NO ** 3rd-Deriv 2.18254694e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.32000,9.40786] at 809 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ClW.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ClW.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClW.dat") ==> Suspected discontinuity encountered at r=1.33999853e+00 (|T^5| = 6.11187594e+00) ==> Suspected discontinuity encountered at r=1.34999853e+00 (|T^5| = 5.30888792e+00) ==> Suspected discontinuity encountered at r=1.35999853e+00 (|T^5| = 4.61627678e+00) ==> Suspected discontinuity encountered at r=1.36999853e+00 (|T^5| = 4.01798388e+00) ==> Suspected discontinuity encountered at r=1.37999853e+00 (|T^5| = 3.50087066e+00) ==> Suspected discontinuity encountered at r=1.38999853e+00 (|T^5| = 3.05320464e+00) ==> Suspected discontinuity encountered at r=1.39999853e+00 (|T^5| = 2.66550766e+00) ==> Suspected discontinuity encountered at r=1.40999853e+00 (|T^5| = 2.32919471e+00) ==> Suspected discontinuity encountered at r=1.41999853e+00 (|T^5| = 2.03728026e+00) ==> Suspected discontinuity encountered at r=1.42999853e+00 (|T^5| = 1.78361582e+00) ==> Suspected discontinuity encountered at r=1.43999853e+00 (|T^5| = 1.56297453e+00) ==> Suspected discontinuity encountered at r=1.44999853e+00 (|T^5| = 1.37085741e+00) ==> Suspected discontinuity encountered at r=1.45999853e+00 (|T^5| = 1.20346704e+00) ==> Suspected discontinuity encountered at r=1.46999853e+00 (|T^5| = 1.05741522e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClW.dat") ==> Suspected discontinuity encountered at r=1.33999853e+00 (|T^5| = 8.64134597e+01) ==> Suspected discontinuity encountered at r=1.34999853e+00 (|T^5| = 7.45156529e+01) ==> Suspected discontinuity encountered at r=1.35999853e+00 (|T^5| = 6.42531491e+01) ==> Suspected discontinuity encountered at r=1.36999853e+00 (|T^5| = 5.56051871e+01) ==> Suspected discontinuity encountered at r=1.37999853e+00 (|T^5| = 4.80670873e+01) ==> Suspected discontinuity encountered at r=1.38999853e+00 (|T^5| = 4.15904070e+01) ==> Suspected discontinuity encountered at r=1.39999853e+00 (|T^5| = 3.60966905e+01) ==> Suspected discontinuity encountered at r=1.40999853e+00 (|T^5| = 3.12919783e+01) ==> Suspected discontinuity encountered at r=1.41999853e+00 (|T^5| = 2.71926694e+01) ==> Suspected discontinuity encountered at r=1.42999853e+00 (|T^5| = 2.36157436e+01) ==> Suspected discontinuity encountered at r=1.43999853e+00 (|T^5| = 2.06101340e+01) ==> Suspected discontinuity encountered at r=1.44999853e+00 (|T^5| = 1.78669440e+01) ==> Suspected discontinuity encountered at r=1.45999853e+00 (|T^5| = 1.56517669e+01) ==> Suspected discontinuity encountered at r=1.46999853e+00 (|T^5| = 1.36269283e+01) ==> Suspected discontinuity encountered at r=1.47999853e+00 (|T^5| = 1.19115736e+01) ==> Suspected discontinuity encountered at r=1.48999853e+00 (|T^5| = 1.03991329e+01) ==> Suspected discontinuity encountered at r=1.49999853e+00 (|T^5| = 9.12607258e+00) ==> Suspected discontinuity encountered at r=1.50999853e+00 (|T^5| = 7.97522465e+00) ==> Suspected discontinuity encountered at r=1.51999853e+00 (|T^5| = 6.98938824e+00) ==> Suspected discontinuity encountered at r=1.52999853e+00 (|T^5| = 6.14164969e+00) ==> Suspected discontinuity encountered at r=1.53999853e+00 (|T^5| = 5.40410540e+00) ==> Suspected discontinuity encountered at r=1.54999853e+00 (|T^5| = 4.70488463e+00) ==> Suspected discontinuity encountered at r=1.55999853e+00 (|T^5| = 4.19709406e+00) ==> Suspected discontinuity encountered at r=1.56999853e+00 (|T^5| = 3.65231687e+00) ==> Suspected discontinuity encountered at r=1.57999853e+00 (|T^5| = 3.23344245e+00) ==> Suspected discontinuity encountered at r=1.58999853e+00 (|T^5| = 2.85001536e+00) ==> Suspected discontinuity encountered at r=1.59999853e+00 (|T^5| = 2.51644886e+00) ==> Suspected discontinuity encountered at r=1.60999853e+00 (|T^5| = 2.21464745e+00) ==> Suspected discontinuity encountered at r=1.61999853e+00 (|T^5| = 1.96487734e+00) ==> Suspected discontinuity encountered at r=1.62999853e+00 (|T^5| = 1.73753026e+00) ==> Suspected discontinuity encountered at r=1.63999853e+00 (|T^5| = 1.53253336e+00) ==> Suspected discontinuity encountered at r=1.64999853e+00 (|T^5| = 1.35969939e+00) ==> Suspected discontinuity encountered at r=1.65999853e+00 (|T^5| = 1.21145223e+00) ==> Suspected discontinuity encountered at r=1.66999853e+00 (|T^5| = 1.06155015e+00) ----------------------------------------------------------------------------------------------------- DIMER Cl--Xe ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.42000011e+00 -3.26936649e-01 33 66 none Cutoff separation: 8.62389999e+00 -1.53858247e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.53858247e-12 yes 1st-Deriv 2.22240549e-04 ** NO ** 2nd-Deriv -1.80316612e-04 ** NO ** 3rd-Deriv 1.67157651e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.21000,8.62390] at 742 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ClXe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ClXe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClXe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClXe.dat") ==> Suspected discontinuity encountered at r=1.23000006e+00 (|T^5| = 9.89942156e+00) ==> Suspected discontinuity encountered at r=1.24000006e+00 (|T^5| = 8.41503487e+00) ==> Suspected discontinuity encountered at r=1.25000006e+00 (|T^5| = 7.17548532e+00) ==> Suspected discontinuity encountered at r=1.26000006e+00 (|T^5| = 6.11990493e+00) ==> Suspected discontinuity encountered at r=1.27000006e+00 (|T^5| = 5.22726365e+00) ==> Suspected discontinuity encountered at r=1.28000006e+00 (|T^5| = 4.47079468e+00) ==> Suspected discontinuity encountered at r=1.29000006e+00 (|T^5| = 3.82793739e+00) ==> Suspected discontinuity encountered at r=1.30000006e+00 (|T^5| = 3.28293729e+00) ==> Suspected discontinuity encountered at r=1.31000006e+00 (|T^5| = 2.81579794e+00) ==> Suspected discontinuity encountered at r=1.32000006e+00 (|T^5| = 2.42152999e+00) ==> Suspected discontinuity encountered at r=1.33000006e+00 (|T^5| = 2.08215245e+00) ==> Suspected discontinuity encountered at r=1.34000006e+00 (|T^5| = 1.79352684e+00) ==> Suspected discontinuity encountered at r=1.35000006e+00 (|T^5| = 1.54594480e+00) ==> Suspected discontinuity encountered at r=1.36000006e+00 (|T^5| = 1.33535226e+00) ==> Suspected discontinuity encountered at r=1.37000006e+00 (|T^5| = 1.15277362e+00) ----------------------------------------------------------------------------------------------------- DIMER Cl--Y ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.92000084e+00 -3.51405526e+00 34 68 none Cutoff separation: 1.04057150e+01 -3.47379374e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -3.47379374e-12 yes 1st-Deriv 1.97968597e-03 ** NO ** 2nd-Deriv -1.33119148e-03 ** NO ** 3rd-Deriv 1.02273436e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.46000,10.40571] at 895 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ClY.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ClY.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClY.dat") ==> Suspected discontinuity encountered at r=1.48000042e+00 (|T^5| = 1.97811702e+00) ==> Suspected discontinuity encountered at r=1.49000042e+00 (|T^5| = 1.74110998e+00) ==> Suspected discontinuity encountered at r=1.50000042e+00 (|T^5| = 1.53390829e+00) ==> Suspected discontinuity encountered at r=1.51000042e+00 (|T^5| = 1.35235769e+00) ==> Suspected discontinuity encountered at r=1.52000042e+00 (|T^5| = 1.19339832e+00) ==> Suspected discontinuity encountered at r=1.53000042e+00 (|T^5| = 1.05392640e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClY.dat") ==> Suspected discontinuity encountered at r=1.48000042e+00 (|T^5| = 2.52545947e+01) ==> Suspected discontinuity encountered at r=1.49000042e+00 (|T^5| = 2.22048861e+01) ==> Suspected discontinuity encountered at r=1.50000042e+00 (|T^5| = 1.93168629e+01) ==> Suspected discontinuity encountered at r=1.51000042e+00 (|T^5| = 1.70409381e+01) ==> Suspected discontinuity encountered at r=1.52000042e+00 (|T^5| = 1.48192754e+01) ==> Suspected discontinuity encountered at r=1.53000042e+00 (|T^5| = 1.30935170e+01) ==> Suspected discontinuity encountered at r=1.54000042e+00 (|T^5| = 1.14338354e+01) ==> Suspected discontinuity encountered at r=1.55000042e+00 (|T^5| = 1.01007166e+01) ==> Suspected discontinuity encountered at r=1.56000042e+00 (|T^5| = 8.85129007e+00) ==> Suspected discontinuity encountered at r=1.57000042e+00 (|T^5| = 7.80031132e+00) ==> Suspected discontinuity encountered at r=1.58000042e+00 (|T^5| = 6.87231753e+00) ==> Suspected discontinuity encountered at r=1.59000042e+00 (|T^5| = 6.06750067e+00) ==> Suspected discontinuity encountered at r=1.60000042e+00 (|T^5| = 5.33821367e+00) ==> Suspected discontinuity encountered at r=1.61000042e+00 (|T^5| = 4.73743498e+00) ==> Suspected discontinuity encountered at r=1.62000042e+00 (|T^5| = 4.15759556e+00) ==> Suspected discontinuity encountered at r=1.63000042e+00 (|T^5| = 3.70068097e+00) ==> Suspected discontinuity encountered at r=1.64000042e+00 (|T^5| = 3.27450567e+00) ==> Suspected discontinuity encountered at r=1.65000042e+00 (|T^5| = 2.87343529e+00) ==> Suspected discontinuity encountered at r=1.66000042e+00 (|T^5| = 2.58819355e+00) ==> Suspected discontinuity encountered at r=1.67000042e+00 (|T^5| = 2.26089633e+00) ==> Suspected discontinuity encountered at r=1.68000042e+00 (|T^5| = 2.03040131e+00) ==> Suspected discontinuity encountered at r=1.69000042e+00 (|T^5| = 1.78629111e+00) ==> Suspected discontinuity encountered at r=1.70000042e+00 (|T^5| = 1.58822221e+00) ==> Suspected discontinuity encountered at r=1.71000042e+00 (|T^5| = 1.46028307e+00) ==> Suspected discontinuity encountered at r=1.72000042e+00 (|T^5| = 1.21420635e+00) ==> Suspected discontinuity encountered at r=1.73000042e+00 (|T^5| = 1.14417004e+00) ==> Suspected discontinuity encountered at r=1.74000042e+00 (|T^5| = 1.00456378e+00) ----------------------------------------------------------------------------------------------------- DIMER Cl--Yb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.88999742e+00 -7.63854848e-01 34 68 none Cutoff separation: 1.02987650e+01 -8.29046033e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -8.29046033e-13 yes 1st-Deriv 4.34803360e-04 ** NO ** 2nd-Deriv -2.95409114e-04 ** NO ** 3rd-Deriv 2.29315277e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.44500,10.29876] at 886 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ClYb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ClYb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClYb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClYb.dat") ==> Suspected discontinuity encountered at r=1.46499871e+00 (|T^5| = 5.96493688e+00) ==> Suspected discontinuity encountered at r=1.47499871e+00 (|T^5| = 5.19129068e+00) ==> Suspected discontinuity encountered at r=1.48499871e+00 (|T^5| = 4.55436267e+00) ==> Suspected discontinuity encountered at r=1.49499871e+00 (|T^5| = 3.97986158e+00) ==> Suspected discontinuity encountered at r=1.50499871e+00 (|T^5| = 3.47550345e+00) ==> Suspected discontinuity encountered at r=1.51499871e+00 (|T^5| = 3.05452770e+00) ==> Suspected discontinuity encountered at r=1.52499871e+00 (|T^5| = 2.67737799e+00) ==> Suspected discontinuity encountered at r=1.53499871e+00 (|T^5| = 2.34479565e+00) ==> Suspected discontinuity encountered at r=1.54499871e+00 (|T^5| = 2.06768630e+00) ==> Suspected discontinuity encountered at r=1.55499871e+00 (|T^5| = 1.81323937e+00) ==> Suspected discontinuity encountered at r=1.56499871e+00 (|T^5| = 1.59245476e+00) ==> Suspected discontinuity encountered at r=1.57499871e+00 (|T^5| = 1.41343418e+00) ==> Suspected discontinuity encountered at r=1.58499871e+00 (|T^5| = 1.23277719e+00) ==> Suspected discontinuity encountered at r=1.59499871e+00 (|T^5| = 1.09688589e+00) ----------------------------------------------------------------------------------------------------- DIMER Cl--Zn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.23999649e+00 -9.25785254e-01 31 62 none Cutoff separation: 7.98245000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 6.79882920e-04 ** NO ** 2nd-Deriv -5.95962753e-04 ** NO ** 3rd-Deriv 5.96762302e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.12000,7.98245] at 687 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ClZn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ClZn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClZn.dat") ==> Suspected discontinuity encountered at r=1.13999824e+00 (|T^5| = 3.03316832e+00) ==> Suspected discontinuity encountered at r=1.14999824e+00 (|T^5| = 2.57083116e+00) ==> Suspected discontinuity encountered at r=1.15999824e+00 (|T^5| = 2.18209963e+00) ==> Suspected discontinuity encountered at r=1.16999824e+00 (|T^5| = 1.85473020e+00) ==> Suspected discontinuity encountered at r=1.17999824e+00 (|T^5| = 1.57865535e+00) ==> Suspected discontinuity encountered at r=1.18999824e+00 (|T^5| = 1.34548509e+00) ==> Suspected discontinuity encountered at r=1.19999824e+00 (|T^5| = 1.14828542e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClZn.dat") ==> Suspected discontinuity encountered at r=1.13999824e+00 (|T^5| = 5.03728772e+01) ==> Suspected discontinuity encountered at r=1.14999824e+00 (|T^5| = 4.23311918e+01) ==> Suspected discontinuity encountered at r=1.15999824e+00 (|T^5| = 3.56253383e+01) ==> Suspected discontinuity encountered at r=1.16999824e+00 (|T^5| = 3.00160706e+01) ==> Suspected discontinuity encountered at r=1.17999824e+00 (|T^5| = 2.53436161e+01) ==> Suspected discontinuity encountered at r=1.18999824e+00 (|T^5| = 2.14042383e+01) ==> Suspected discontinuity encountered at r=1.19999824e+00 (|T^5| = 1.81291671e+01) ==> Suspected discontinuity encountered at r=1.20999824e+00 (|T^5| = 1.53599506e+01) ==> Suspected discontinuity encountered at r=1.21999824e+00 (|T^5| = 1.30337211e+01) ==> Suspected discontinuity encountered at r=1.22999824e+00 (|T^5| = 1.10822578e+01) ==> Suspected discontinuity encountered at r=1.23999824e+00 (|T^5| = 9.42022560e+00) ==> Suspected discontinuity encountered at r=1.24999824e+00 (|T^5| = 8.03774003e+00) ==> Suspected discontinuity encountered at r=1.25999824e+00 (|T^5| = 6.84793194e+00) ==> Suspected discontinuity encountered at r=1.26999824e+00 (|T^5| = 5.85502133e+00) ==> Suspected discontinuity encountered at r=1.27999824e+00 (|T^5| = 5.00343517e+00) ==> Suspected discontinuity encountered at r=1.28999824e+00 (|T^5| = 4.28800745e+00) ==> Suspected discontinuity encountered at r=1.29999824e+00 (|T^5| = 3.67167812e+00) ==> Suspected discontinuity encountered at r=1.30999824e+00 (|T^5| = 3.15603331e+00) ==> Suspected discontinuity encountered at r=1.31999824e+00 (|T^5| = 2.70816963e+00) ==> Suspected discontinuity encountered at r=1.32999824e+00 (|T^5| = 2.33176036e+00) ==> Suspected discontinuity encountered at r=1.33999824e+00 (|T^5| = 2.00804564e+00) ==> Suspected discontinuity encountered at r=1.34999824e+00 (|T^5| = 1.72953694e+00) ==> Suspected discontinuity encountered at r=1.35999824e+00 (|T^5| = 1.49551870e+00) ==> Suspected discontinuity encountered at r=1.36999824e+00 (|T^5| = 1.28962899e+00) ==> Suspected discontinuity encountered at r=1.37999824e+00 (|T^5| = 1.11773683e+00) ==> Suspected discontinuity encountered at r=7.94999824e+00 (|T^5| = 1.36477115e+01) ----------------------------------------------------------------------------------------------------- DIMER Cl--Zr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.77000062e+00 -3.69544455e+00 32 64 none Cutoff separation: 9.87116499e+00 -1.28048843e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.28048843e-11 yes 1st-Deriv 2.19462521e-03 ** NO ** 2nd-Deriv -1.55563642e-03 ** NO ** 3rd-Deriv 1.25989382e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.38500,9.87116] at 849 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-ClZr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-ClZr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-ClZr.dat") ==> Suspected discontinuity encountered at r=1.40500031e+00 (|T^5| = 2.95852442e+00) ==> Suspected discontinuity encountered at r=1.41500031e+00 (|T^5| = 2.58659323e+00) ==> Suspected discontinuity encountered at r=1.42500031e+00 (|T^5| = 2.26346644e+00) ==> Suspected discontinuity encountered at r=1.43500031e+00 (|T^5| = 1.98258022e+00) ==> Suspected discontinuity encountered at r=1.44500031e+00 (|T^5| = 1.73818110e+00) ==> Suspected discontinuity encountered at r=1.45500031e+00 (|T^5| = 1.52520473e+00) ==> Suspected discontinuity encountered at r=1.46500031e+00 (|T^5| = 1.33958353e+00) ==> Suspected discontinuity encountered at r=1.47500031e+00 (|T^5| = 1.17755311e+00) ==> Suspected discontinuity encountered at r=1.48500031e+00 (|T^5| = 1.03605089e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-ClZr.dat") ==> Suspected discontinuity encountered at r=1.40500031e+00 (|T^5| = 3.99784002e+01) ==> Suspected discontinuity encountered at r=1.41500031e+00 (|T^5| = 3.45745932e+01) ==> Suspected discontinuity encountered at r=1.42500031e+00 (|T^5| = 3.01110710e+01) ==> Suspected discontinuity encountered at r=1.43500031e+00 (|T^5| = 2.61929922e+01) ==> Suspected discontinuity encountered at r=1.44500031e+00 (|T^5| = 2.27722702e+01) ==> Suspected discontinuity encountered at r=1.45500031e+00 (|T^5| = 1.98849548e+01) ==> Suspected discontinuity encountered at r=1.46500031e+00 (|T^5| = 1.72921446e+01) ==> Suspected discontinuity encountered at r=1.47500031e+00 (|T^5| = 1.51720581e+01) ==> Suspected discontinuity encountered at r=1.48500031e+00 (|T^5| = 1.31951348e+01) ==> Suspected discontinuity encountered at r=1.49500031e+00 (|T^5| = 1.15678670e+01) ==> Suspected discontinuity encountered at r=1.50500031e+00 (|T^5| = 1.01279910e+01) ==> Suspected discontinuity encountered at r=1.51500031e+00 (|T^5| = 8.87622383e+00) ==> Suspected discontinuity encountered at r=1.52500031e+00 (|T^5| = 7.77263670e+00) ==> Suspected discontinuity encountered at r=1.53500031e+00 (|T^5| = 6.83576806e+00) ==> Suspected discontinuity encountered at r=1.54500031e+00 (|T^5| = 5.99266701e+00) ==> Suspected discontinuity encountered at r=1.55500031e+00 (|T^5| = 5.28857976e+00) ==> Suspected discontinuity encountered at r=1.56500031e+00 (|T^5| = 4.62437496e+00) ==> Suspected discontinuity encountered at r=1.57500031e+00 (|T^5| = 4.10501031e+00) ==> Suspected discontinuity encountered at r=1.58500031e+00 (|T^5| = 3.59064861e+00) ==> Suspected discontinuity encountered at r=1.59500031e+00 (|T^5| = 3.18522408e+00) ==> Suspected discontinuity encountered at r=1.60500031e+00 (|T^5| = 2.80284476e+00) ==> Suspected discontinuity encountered at r=1.61500031e+00 (|T^5| = 2.47784432e+00) ==> Suspected discontinuity encountered at r=1.62500031e+00 (|T^5| = 2.19648374e+00) ==> Suspected discontinuity encountered at r=1.63500031e+00 (|T^5| = 1.92877427e+00) ==> Suspected discontinuity encountered at r=1.64500031e+00 (|T^5| = 1.73114763e+00) ==> Suspected discontinuity encountered at r=1.65500031e+00 (|T^5| = 1.50582209e+00) ==> Suspected discontinuity encountered at r=1.66500031e+00 (|T^5| = 1.36023368e+00) ==> Suspected discontinuity encountered at r=1.67500031e+00 (|T^5| = 1.19037072e+00) ==> Suspected discontinuity encountered at r=1.68500031e+00 (|T^5| = 1.06775005e+00) ----------------------------------------------------------------------------------------------------- DIMER Cm--Cn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.90999969e+00 -2.77636985e-01 34 68 none Cutoff separation: 1.03700850e+01 -1.34108984e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.34108984e-12 yes 1st-Deriv 1.56946677e-04 ** NO ** 2nd-Deriv -1.05897561e-04 ** NO ** 3rd-Deriv 8.16390400e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.45500,10.37008] at 892 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CmCn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CmCn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CmCn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CmCn.dat") ==> Suspected discontinuity encountered at r=1.47499985e+00 (|T^5| = 2.05385246e+00) ==> Suspected discontinuity encountered at r=1.48499985e+00 (|T^5| = 1.79536941e+00) ==> Suspected discontinuity encountered at r=1.49499985e+00 (|T^5| = 1.57230305e+00) ==> Suspected discontinuity encountered at r=1.50499985e+00 (|T^5| = 1.37212695e+00) ==> Suspected discontinuity encountered at r=1.51499985e+00 (|T^5| = 1.20705876e+00) ==> Suspected discontinuity encountered at r=1.52499985e+00 (|T^5| = 1.05497613e+00) ----------------------------------------------------------------------------------------------------- DIMER Cm--Co ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.94999863e+00 -1.55229385e+00 34 68 none Cutoff separation: 1.05126300e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 8.65601934e-04 ** NO ** 2nd-Deriv -5.76245953e-04 ** NO ** 3rd-Deriv 4.37871975e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.47500,10.51263] at 904 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CmCo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CmCo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CmCo.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CmCo.dat") ==> Suspected discontinuity encountered at r=1.49499931e+00 (|T^5| = 1.03364539e+01) ==> Suspected discontinuity encountered at r=1.50499931e+00 (|T^5| = 9.06708504e+00) ==> Suspected discontinuity encountered at r=1.51499931e+00 (|T^5| = 7.92177204e+00) ==> Suspected discontinuity encountered at r=1.52499931e+00 (|T^5| = 6.97369246e+00) ==> Suspected discontinuity encountered at r=1.53499931e+00 (|T^5| = 6.10264385e+00) ==> Suspected discontinuity encountered at r=1.54499931e+00 (|T^5| = 5.35860708e+00) ==> Suspected discontinuity encountered at r=1.55499931e+00 (|T^5| = 4.73214292e+00) ==> Suspected discontinuity encountered at r=1.56499931e+00 (|T^5| = 4.14717335e+00) ==> Suspected discontinuity encountered at r=1.57499931e+00 (|T^5| = 3.65055440e+00) ==> Suspected discontinuity encountered at r=1.58499931e+00 (|T^5| = 3.23159323e+00) ==> Suspected discontinuity encountered at r=1.59499931e+00 (|T^5| = 2.83776475e+00) ==> Suspected discontinuity encountered at r=1.60499931e+00 (|T^5| = 2.51235144e+00) ==> Suspected discontinuity encountered at r=1.61499931e+00 (|T^5| = 2.21775145e+00) ==> Suspected discontinuity encountered at r=1.62499931e+00 (|T^5| = 1.95581398e+00) ==> Suspected discontinuity encountered at r=1.63499931e+00 (|T^5| = 1.74074759e+00) ==> Suspected discontinuity encountered at r=1.64499931e+00 (|T^5| = 1.52885922e+00) ==> Suspected discontinuity encountered at r=1.65499931e+00 (|T^5| = 1.36811627e+00) ==> Suspected discontinuity encountered at r=1.66499931e+00 (|T^5| = 1.20154002e+00) ==> Suspected discontinuity encountered at r=1.67499931e+00 (|T^5| = 1.07170522e+00) ----------------------------------------------------------------------------------------------------- DIMER Cm--Cr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.08000219e+00 -1.70242680e+00 34 68 none Cutoff separation: 1.09758950e+01 -1.63640824e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.63640824e-12 yes 1st-Deriv 9.09260540e-04 ** NO ** 2nd-Deriv -5.79648278e-04 ** NO ** 3rd-Deriv 4.22200594e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.54000,10.97589] at 944 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CmCr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CmCr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CmCr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CmCr.dat") ==> Suspected discontinuity encountered at r=1.56000109e+00 (|T^5| = 8.09195766e+00) ==> Suspected discontinuity encountered at r=1.57000109e+00 (|T^5| = 7.21881814e+00) ==> Suspected discontinuity encountered at r=1.58000109e+00 (|T^5| = 6.28794239e+00) ==> Suspected discontinuity encountered at r=1.59000109e+00 (|T^5| = 5.58102176e+00) ==> Suspected discontinuity encountered at r=1.60000109e+00 (|T^5| = 4.91847766e+00) ==> Suspected discontinuity encountered at r=1.61000109e+00 (|T^5| = 4.33259216e+00) ==> Suspected discontinuity encountered at r=1.62000109e+00 (|T^5| = 3.84150813e+00) ==> Suspected discontinuity encountered at r=1.63000109e+00 (|T^5| = 3.39715756e+00) ==> Suspected discontinuity encountered at r=1.64000109e+00 (|T^5| = 2.99738012e+00) ==> Suspected discontinuity encountered at r=1.65000109e+00 (|T^5| = 2.65949531e+00) ==> Suspected discontinuity encountered at r=1.66000109e+00 (|T^5| = 2.36840293e+00) ==> Suspected discontinuity encountered at r=1.67000109e+00 (|T^5| = 2.07905105e+00) ==> Suspected discontinuity encountered at r=1.68000109e+00 (|T^5| = 1.86551584e+00) ==> Suspected discontinuity encountered at r=1.69000109e+00 (|T^5| = 1.64840814e+00) ==> Suspected discontinuity encountered at r=1.70000109e+00 (|T^5| = 1.45380016e+00) ==> Suspected discontinuity encountered at r=1.71000109e+00 (|T^5| = 1.34373917e+00) ==> Suspected discontinuity encountered at r=1.72000109e+00 (|T^5| = 1.11618995e+00) ==> Suspected discontinuity encountered at r=1.73000109e+00 (|T^5| = 1.05483090e+00) ----------------------------------------------------------------------------------------------------- DIMER Cm--Cs ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.13000370e+00 -8.86426442e-01 34 68 none Cutoff separation: 1.47176500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.53076923e-04 ** NO ** 2nd-Deriv -1.67861522e-04 ** NO ** 3rd-Deriv 9.11568088e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [2.06500,14.71765] at 1266 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CmCs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CmCs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CmCs.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CmCs.dat") ==> Suspected discontinuity encountered at r=1.46850018e+01 (|T^5| = 5.37410250e+00) ----------------------------------------------------------------------------------------------------- DIMER Cm--Cu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.00999984e+00 -1.96367021e+00 34 68 none Cutoff separation: 1.07264450e+01 -1.41487560e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.41487560e-12 yes 1st-Deriv 1.07317382e-03 ** NO ** 2nd-Deriv -7.00052174e-04 ** NO ** 3rd-Deriv 5.21757689e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.50500,10.72644] at 923 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CmCu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CmCu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CmCu.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CmCu.dat") ==> Suspected discontinuity encountered at r=1.52499992e+00 (|T^5| = 1.12263671e+01) ==> Suspected discontinuity encountered at r=1.53499992e+00 (|T^5| = 9.81528747e+00) ==> Suspected discontinuity encountered at r=1.54499992e+00 (|T^5| = 8.66139567e+00) ==> Suspected discontinuity encountered at r=1.55499992e+00 (|T^5| = 7.60473860e+00) ==> Suspected discontinuity encountered at r=1.56499992e+00 (|T^5| = 6.67806088e+00) ==> Suspected discontinuity encountered at r=1.57499992e+00 (|T^5| = 5.89730117e+00) ==> Suspected discontinuity encountered at r=1.58499992e+00 (|T^5| = 5.18638373e+00) ==> Suspected discontinuity encountered at r=1.59499992e+00 (|T^5| = 4.58511007e+00) ==> Suspected discontinuity encountered at r=1.60499992e+00 (|T^5| = 4.03923422e+00) ==> Suspected discontinuity encountered at r=1.61499992e+00 (|T^5| = 3.57598904e+00) ==> Suspected discontinuity encountered at r=1.62499992e+00 (|T^5| = 3.15574650e+00) ==> Suspected discontinuity encountered at r=1.63499992e+00 (|T^5| = 2.78678238e+00) ==> Suspected discontinuity encountered at r=1.64499992e+00 (|T^5| = 2.49059685e+00) ==> Suspected discontinuity encountered at r=1.65499992e+00 (|T^5| = 2.17371722e+00) ==> Suspected discontinuity encountered at r=1.66499992e+00 (|T^5| = 1.96023868e+00) ==> Suspected discontinuity encountered at r=1.67499992e+00 (|T^5| = 1.71024075e+00) ==> Suspected discontinuity encountered at r=1.68499992e+00 (|T^5| = 1.54535065e+00) ==> Suspected discontinuity encountered at r=1.69499992e+00 (|T^5| = 1.34475832e+00) ==> Suspected discontinuity encountered at r=1.70499992e+00 (|T^5| = 1.23525508e+00) ==> Suspected discontinuity encountered at r=1.71499992e+00 (|T^5| = 1.05862195e+00) ==> Suspected discontinuity encountered at r=1.06949999e+01 (|T^5| = 1.24731396e+01) ----------------------------------------------------------------------------------------------------- DIMER Cm--Db ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.18000233e+00 -2.60674505e+00 33 66 none Cutoff separation: 1.13322500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.34847662e-03 ** NO ** 2nd-Deriv -8.32625750e-04 ** NO ** 3rd-Deriv 5.87232451e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.59000,11.33225] at 975 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CmDb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CmDb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CmDb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CmDb.dat") ==> Suspected discontinuity encountered at r=1.61000117e+00 (|T^5| = 9.76882464e+00) ==> Suspected discontinuity encountered at r=1.62000117e+00 (|T^5| = 8.60816048e+00) ==> Suspected discontinuity encountered at r=1.63000117e+00 (|T^5| = 7.62368872e+00) ==> Suspected discontinuity encountered at r=1.64000117e+00 (|T^5| = 6.76727193e+00) ==> Suspected discontinuity encountered at r=1.65000117e+00 (|T^5| = 5.95506977e+00) ==> Suspected discontinuity encountered at r=1.66000117e+00 (|T^5| = 5.31527137e+00) ==> Suspected discontinuity encountered at r=1.67000117e+00 (|T^5| = 4.68735698e+00) ==> Suspected discontinuity encountered at r=1.68000117e+00 (|T^5| = 4.19352516e+00) ==> Suspected discontinuity encountered at r=1.69000117e+00 (|T^5| = 3.68114854e+00) ==> Suspected discontinuity encountered at r=1.70000117e+00 (|T^5| = 3.30193829e+00) ==> Suspected discontinuity encountered at r=1.71000117e+00 (|T^5| = 2.97974364e+00) ==> Suspected discontinuity encountered at r=1.72000117e+00 (|T^5| = 2.53841212e+00) ==> Suspected discontinuity encountered at r=1.73000117e+00 (|T^5| = 2.36369620e+00) ==> Suspected discontinuity encountered at r=1.74000117e+00 (|T^5| = 2.05755744e+00) ==> Suspected discontinuity encountered at r=1.75000117e+00 (|T^5| = 1.84852045e+00) ==> Suspected discontinuity encountered at r=1.76000117e+00 (|T^5| = 1.66244113e+00) ==> Suspected discontinuity encountered at r=1.77000117e+00 (|T^5| = 1.46206669e+00) ==> Suspected discontinuity encountered at r=1.78000117e+00 (|T^5| = 1.31729783e+00) ==> Suspected discontinuity encountered at r=1.79000117e+00 (|T^5| = 1.18234041e+00) ==> Suspected discontinuity encountered at r=1.80000117e+00 (|T^5| = 1.05201471e+00) ==> Suspected discontinuity encountered at r=1.13000012e+01 (|T^5| = 2.29773490e+01) ----------------------------------------------------------------------------------------------------- DIMER Cm--Ds ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.97000091e+00 -2.30862917e+00 34 69 none Cutoff separation: 1.05839000e+01 -7.54488486e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -7.54488486e-13 yes 1st-Deriv 1.27869489e-03 ** NO ** 2nd-Deriv -8.45351546e-04 ** NO ** 3rd-Deriv 6.38536697e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.48500,10.58390] at 910 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CmDs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CmDs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CmDs.dat") ==> Suspected discontinuity encountered at r=1.50500046e+00 (|T^5| = 1.16001168e+00) ==> Suspected discontinuity encountered at r=1.51500046e+00 (|T^5| = 1.02323217e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CmDs.dat") ==> Suspected discontinuity encountered at r=1.50500046e+00 (|T^5| = 1.46448825e+01) ==> Suspected discontinuity encountered at r=1.51500046e+00 (|T^5| = 1.27540709e+01) ==> Suspected discontinuity encountered at r=1.52500046e+00 (|T^5| = 1.12649149e+01) ==> Suspected discontinuity encountered at r=1.53500046e+00 (|T^5| = 9.83265321e+00) ==> Suspected discontinuity encountered at r=1.54500046e+00 (|T^5| = 8.65336044e+00) ==> Suspected discontinuity encountered at r=1.55500046e+00 (|T^5| = 7.61606981e+00) ==> Suspected discontinuity encountered at r=1.56500046e+00 (|T^5| = 6.70405629e+00) ==> Suspected discontinuity encountered at r=1.57500046e+00 (|T^5| = 5.88232935e+00) ==> Suspected discontinuity encountered at r=1.58500046e+00 (|T^5| = 5.21016795e+00) ==> Suspected discontinuity encountered at r=1.59500046e+00 (|T^5| = 4.58189274e+00) ==> Suspected discontinuity encountered at r=1.60500046e+00 (|T^5| = 4.05286221e+00) ==> Suspected discontinuity encountered at r=1.61500046e+00 (|T^5| = 3.56123001e+00) ==> Suspected discontinuity encountered at r=1.62500046e+00 (|T^5| = 3.17920921e+00) ==> Suspected discontinuity encountered at r=1.63500046e+00 (|T^5| = 2.78920174e+00) ==> Suspected discontinuity encountered at r=1.64500046e+00 (|T^5| = 2.47605871e+00) ==> Suspected discontinuity encountered at r=1.65500046e+00 (|T^5| = 2.19704694e+00) ==> Suspected discontinuity encountered at r=1.66500046e+00 (|T^5| = 1.94868658e+00) ==> Suspected discontinuity encountered at r=1.67500046e+00 (|T^5| = 1.72217217e+00) ==> Suspected discontinuity encountered at r=1.68500046e+00 (|T^5| = 1.53695806e+00) ==> Suspected discontinuity encountered at r=1.69500046e+00 (|T^5| = 1.35323370e+00) ==> Suspected discontinuity encountered at r=1.70500046e+00 (|T^5| = 1.23858991e+00) ==> Suspected discontinuity encountered at r=1.71500046e+00 (|T^5| = 1.05247507e+00) ----------------------------------------------------------------------------------------------------- DIMER Cm--Dy ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.61000071e+00 -1.14078299e+00 33 66 none Cutoff separation: 1.28646000e+01 -1.07978275e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.07978275e-12 yes 1st-Deriv 5.19835700e-04 ** NO ** 2nd-Deriv -2.82739160e-04 ** NO ** 3rd-Deriv 1.75704916e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.80500,12.86460] at 1106 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CmDy.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CmDy.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CmDy.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CmDy.dat") ==> Suspected discontinuity encountered at r=1.82500035e+00 (|T^5| = 1.60697813e+00) ==> Suspected discontinuity encountered at r=1.83500035e+00 (|T^5| = 1.43315874e+00) ==> Suspected discontinuity encountered at r=1.84500035e+00 (|T^5| = 1.30119492e+00) ==> Suspected discontinuity encountered at r=1.85500035e+00 (|T^5| = 1.15127456e+00) ==> Suspected discontinuity encountered at r=1.86500035e+00 (|T^5| = 1.04100267e+00) ----------------------------------------------------------------------------------------------------- DIMER Cm--Er ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.58000290e+00 -1.18036041e+00 33 66 none Cutoff separation: 1.27577000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 5.42377244e-04 ** NO ** 2nd-Deriv -2.97476154e-04 ** NO ** 3rd-Deriv 1.86354293e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.79000,12.75770] at 1097 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CmEr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CmEr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CmEr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CmEr.dat") ==> Suspected discontinuity encountered at r=1.81000145e+00 (|T^5| = 1.75967862e+00) ==> Suspected discontinuity encountered at r=1.82000145e+00 (|T^5| = 1.58869385e+00) ==> Suspected discontinuity encountered at r=1.83000145e+00 (|T^5| = 1.42616081e+00) ==> Suspected discontinuity encountered at r=1.84000145e+00 (|T^5| = 1.27228572e+00) ==> Suspected discontinuity encountered at r=1.85000145e+00 (|T^5| = 1.14549480e+00) ==> Suspected discontinuity encountered at r=1.86000145e+00 (|T^5| = 1.03231881e+00) ----------------------------------------------------------------------------------------------------- DIMER Cm--Es ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.34000368e+00 -1.08224178e+00 33 66 none Cutoff separation: 1.19024500e+01 -1.36451983e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.36451983e-12 yes 1st-Deriv 5.33021543e-04 ** NO ** 2nd-Deriv -3.13346283e-04 ** NO ** 3rd-Deriv 2.10466230e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.67000,11.90245] at 1024 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CmEs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CmEs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CmEs.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CmEs.dat") ==> Suspected discontinuity encountered at r=1.69000184e+00 (|T^5| = 2.77558980e+00) ==> Suspected discontinuity encountered at r=1.70000184e+00 (|T^5| = 2.46323267e+00) ==> Suspected discontinuity encountered at r=1.71000184e+00 (|T^5| = 2.22357365e+00) ==> Suspected discontinuity encountered at r=1.72000184e+00 (|T^5| = 1.91673336e+00) ==> Suspected discontinuity encountered at r=1.73000184e+00 (|T^5| = 1.74476368e+00) ==> Suspected discontinuity encountered at r=1.74000184e+00 (|T^5| = 1.56028121e+00) ==> Suspected discontinuity encountered at r=1.75000184e+00 (|T^5| = 1.38075236e+00) ==> Suspected discontinuity encountered at r=1.76000184e+00 (|T^5| = 1.23326750e+00) ==> Suspected discontinuity encountered at r=1.77000184e+00 (|T^5| = 1.10630750e+00) ==> Suspected discontinuity encountered at r=1.18700018e+01 (|T^5| = 9.37389363e+00) ----------------------------------------------------------------------------------------------------- DIMER Cm--Eu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.67000191e+00 -9.00438374e-01 34 68 none Cutoff separation: 1.30784000e+01 -1.41393223e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.41393223e-12 yes 1st-Deriv 4.03610804e-04 ** NO ** 2nd-Deriv -2.15935633e-04 ** NO ** 3rd-Deriv 1.31996964e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.83500,13.07840] at 1125 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CmEu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CmEu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CmEu.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CmEu.dat") ==> Suspected discontinuity encountered at r=1.85500096e+00 (|T^5| = 1.10808109e+00) ==> Suspected discontinuity encountered at r=1.86500096e+00 (|T^5| = 1.00919953e+00) ==> Suspected discontinuity encountered at r=1.30450010e+01 (|T^5| = 3.63690084e+00) ----------------------------------------------------------------------------------------------------- DIMER Cm--F ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.25999876e+00 -1.74029609e+00 31 62 none Cutoff separation: 8.05375000e+00 -4.81320886e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -4.81320886e-12 yes 1st-Deriv 1.26671436e-03 ** NO ** 2nd-Deriv -1.10051686e-03 ** NO ** 3rd-Deriv 1.09242794e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.13000,8.05375] at 693 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CmF.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CmF.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CmF.dat") ==> Suspected discontinuity encountered at r=1.14999938e+00 (|T^5| = 5.37691706e+00) ==> Suspected discontinuity encountered at r=1.15999938e+00 (|T^5| = 4.56383214e+00) ==> Suspected discontinuity encountered at r=1.16999938e+00 (|T^5| = 3.87919135e+00) ==> Suspected discontinuity encountered at r=1.17999938e+00 (|T^5| = 3.30175529e+00) ==> Suspected discontinuity encountered at r=1.18999938e+00 (|T^5| = 2.81412061e+00) ==> Suspected discontinuity encountered at r=1.19999938e+00 (|T^5| = 2.40165355e+00) ==> Suspected discontinuity encountered at r=1.20999938e+00 (|T^5| = 2.05236984e+00) ==> Suspected discontinuity encountered at r=1.21999938e+00 (|T^5| = 1.75610201e+00) ==> Suspected discontinuity encountered at r=1.22999938e+00 (|T^5| = 1.50453972e+00) ==> Suspected discontinuity encountered at r=1.23999938e+00 (|T^5| = 1.29059079e+00) ==> Suspected discontinuity encountered at r=1.24999938e+00 (|T^5| = 1.10844750e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CmF.dat") ==> Suspected discontinuity encountered at r=1.14999938e+00 (|T^5| = 8.85113464e+01) ==> Suspected discontinuity encountered at r=1.15999938e+00 (|T^5| = 7.45063409e+01) ==> Suspected discontinuity encountered at r=1.16999938e+00 (|T^5| = 6.27980353e+01) ==> Suspected discontinuity encountered at r=1.17999938e+00 (|T^5| = 5.29785822e+01) ==> Suspected discontinuity encountered at r=1.18999938e+00 (|T^5| = 4.47900860e+01) ==> Suspected discontinuity encountered at r=1.19999938e+00 (|T^5| = 3.79073694e+01) ==> Suspected discontinuity encountered at r=1.20999938e+00 (|T^5| = 3.21146397e+01) ==> Suspected discontinuity encountered at r=1.21999938e+00 (|T^5| = 2.72826461e+01) ==> Suspected discontinuity encountered at r=1.22999938e+00 (|T^5| = 2.31536087e+01) ==> Suspected discontinuity encountered at r=1.23999938e+00 (|T^5| = 1.97250584e+01) ==> Suspected discontinuity encountered at r=1.24999938e+00 (|T^5| = 1.67942269e+01) ==> Suspected discontinuity encountered at r=1.25999938e+00 (|T^5| = 1.43314307e+01) ==> Suspected discontinuity encountered at r=1.26999938e+00 (|T^5| = 1.22414162e+01) ==> Suspected discontinuity encountered at r=1.27999938e+00 (|T^5| = 1.04692285e+01) ==> Suspected discontinuity encountered at r=1.28999938e+00 (|T^5| = 8.96138256e+00) ==> Suspected discontinuity encountered at r=1.29999938e+00 (|T^5| = 7.69042237e+00) ==> Suspected discontinuity encountered at r=1.30999938e+00 (|T^5| = 6.58845779e+00) ==> Suspected discontinuity encountered at r=1.31999938e+00 (|T^5| = 5.67475754e+00) ==> Suspected discontinuity encountered at r=1.32999938e+00 (|T^5| = 4.86945611e+00) ==> Suspected discontinuity encountered at r=1.33999938e+00 (|T^5| = 4.20525015e+00) ==> Suspected discontinuity encountered at r=1.34999938e+00 (|T^5| = 3.61358628e+00) ==> Suspected discontinuity encountered at r=1.35999938e+00 (|T^5| = 3.13128285e+00) ==> Suspected discontinuity encountered at r=1.36999938e+00 (|T^5| = 2.69507796e+00) ==> Suspected discontinuity encountered at r=1.37999938e+00 (|T^5| = 2.33905488e+00) ==> Suspected discontinuity encountered at r=1.38999938e+00 (|T^5| = 2.01932857e+00) ==> Suspected discontinuity encountered at r=1.39999938e+00 (|T^5| = 1.75405119e+00) ==> Suspected discontinuity encountered at r=1.40999938e+00 (|T^5| = 1.52022694e+00) ==> Suspected discontinuity encountered at r=1.41999938e+00 (|T^5| = 1.32157422e+00) ==> Suspected discontinuity encountered at r=1.42999938e+00 (|T^5| = 1.14668923e+00) ==> Suspected discontinuity encountered at r=1.43999938e+00 (|T^5| = 1.00016118e+00) ----------------------------------------------------------------------------------------------------- DIMER Cm--Fe ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.00999985e+00 -1.49456240e+00 34 68 none Cutoff separation: 1.07264450e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 8.16799158e-04 ** NO ** 2nd-Deriv -5.32888706e-04 ** NO ** 3rd-Deriv 3.96890821e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.50500,10.72645] at 923 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CmFe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CmFe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CmFe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CmFe.dat") ==> Suspected discontinuity encountered at r=1.52499992e+00 (|T^5| = 8.52165792e+00) ==> Suspected discontinuity encountered at r=1.53499992e+00 (|T^5| = 7.49640165e+00) ==> Suspected discontinuity encountered at r=1.54499992e+00 (|T^5| = 6.56917807e+00) ==> Suspected discontinuity encountered at r=1.55499992e+00 (|T^5| = 5.81188107e+00) ==> Suspected discontinuity encountered at r=1.56499992e+00 (|T^5| = 5.05631648e+00) ==> Suspected discontinuity encountered at r=1.57499992e+00 (|T^5| = 4.50810222e+00) ==> Suspected discontinuity encountered at r=1.58499992e+00 (|T^5| = 3.93768583e+00) ==> Suspected discontinuity encountered at r=1.59499992e+00 (|T^5| = 3.49695273e+00) ==> Suspected discontinuity encountered at r=1.60499992e+00 (|T^5| = 3.07167255e+00) ==> Suspected discontinuity encountered at r=1.61499992e+00 (|T^5| = 2.71239397e+00) ==> Suspected discontinuity encountered at r=1.62499992e+00 (|T^5| = 2.41327675e+00) ==> Suspected discontinuity encountered at r=1.63499992e+00 (|T^5| = 2.12375488e+00) ==> Suspected discontinuity encountered at r=1.64499992e+00 (|T^5| = 1.88009909e+00) ==> Suspected discontinuity encountered at r=1.65499992e+00 (|T^5| = 1.67219363e+00) ==> Suspected discontinuity encountered at r=1.66499992e+00 (|T^5| = 1.47503884e+00) ==> Suspected discontinuity encountered at r=1.67499992e+00 (|T^5| = 1.31894958e+00) ==> Suspected discontinuity encountered at r=1.68499992e+00 (|T^5| = 1.15946720e+00) ==> Suspected discontinuity encountered at r=1.69499992e+00 (|T^5| = 1.03729721e+00) ==> Suspected discontinuity encountered at r=1.06949999e+01 (|T^5| = 9.49334988e+00) ----------------------------------------------------------------------------------------------------- DIMER Cm--Fl ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.12000112e+00 -1.20746900e+00 33 66 none Cutoff separation: 1.11184500e+01 -7.42768260e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -7.42768260e-13 yes 1st-Deriv 6.36631484e-04 ** NO ** 2nd-Deriv -4.00645267e-04 ** NO ** 3rd-Deriv 2.88077952e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.56000,11.11845] at 956 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CmFl.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CmFl.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CmFl.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CmFl.dat") ==> Suspected discontinuity encountered at r=1.58000056e+00 (|T^5| = 5.22749436e+00) ==> Suspected discontinuity encountered at r=1.59000056e+00 (|T^5| = 4.62309126e+00) ==> Suspected discontinuity encountered at r=1.60000056e+00 (|T^5| = 4.05910490e+00) ==> Suspected discontinuity encountered at r=1.61000056e+00 (|T^5| = 3.60037463e+00) ==> Suspected discontinuity encountered at r=1.62000056e+00 (|T^5| = 3.17735421e+00) ==> Suspected discontinuity encountered at r=1.63000056e+00 (|T^5| = 2.81166988e+00) ==> Suspected discontinuity encountered at r=1.64000056e+00 (|T^5| = 2.48226902e+00) ==> Suspected discontinuity encountered at r=1.65000056e+00 (|T^5| = 2.20475027e+00) ==> Suspected discontinuity encountered at r=1.66000056e+00 (|T^5| = 1.95729197e+00) ==> Suspected discontinuity encountered at r=1.67000056e+00 (|T^5| = 1.72847732e+00) ==> Suspected discontinuity encountered at r=1.68000056e+00 (|T^5| = 1.53620750e+00) ==> Suspected discontinuity encountered at r=1.69000056e+00 (|T^5| = 1.36838905e+00) ==> Suspected discontinuity encountered at r=1.70000056e+00 (|T^5| = 1.21025587e+00) ==> Suspected discontinuity encountered at r=1.71000056e+00 (|T^5| = 1.10352876e+00) ----------------------------------------------------------------------------------------------------- DIMER Cm--Fm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.36000035e+00 -1.11978821e+00 33 66 none Cutoff separation: 1.19737000e+01 -1.83235111e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.83235111e-12 yes 1st-Deriv 5.48234758e-04 ** NO ** 2nd-Deriv -3.20371846e-04 ** NO ** 3rd-Deriv 2.13904642e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.68000,11.97370] at 1030 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CmFm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CmFm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CmFm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CmFm.dat") ==> Suspected discontinuity encountered at r=1.70000017e+00 (|T^5| = 2.73281451e+00) ==> Suspected discontinuity encountered at r=1.71000017e+00 (|T^5| = 2.47545289e+00) ==> Suspected discontinuity encountered at r=1.72000017e+00 (|T^5| = 2.13330767e+00) ==> Suspected discontinuity encountered at r=1.73000017e+00 (|T^5| = 1.93511385e+00) ==> Suspected discontinuity encountered at r=1.74000017e+00 (|T^5| = 1.73736255e+00) ==> Suspected discontinuity encountered at r=1.75000017e+00 (|T^5| = 1.53112060e+00) ==> Suspected discontinuity encountered at r=1.76000017e+00 (|T^5| = 1.37406060e+00) ==> Suspected discontinuity encountered at r=1.77000017e+00 (|T^5| = 1.22934760e+00) ==> Suspected discontinuity encountered at r=1.78000017e+00 (|T^5| = 1.08532496e+00) ==> Suspected discontinuity encountered at r=1.19400002e+01 (|T^5| = 2.61257710e+00) ----------------------------------------------------------------------------------------------------- DIMER Cm--Fr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 4.28999944e+00 -8.40937973e-01 34 68 none Cutoff separation: 1.52878500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.22459862e-04 ** NO ** 2nd-Deriv -1.47589960e-04 ** NO ** 3rd-Deriv 7.71466852e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [2.14500,15.28785] at 1315 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CmFr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CmFr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CmFr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CmFr.dat") ==> Suspected discontinuity encountered at r=1.52549997e+01 (|T^5| = 4.79785557e+00) ----------------------------------------------------------------------------------------------------- DIMER Cm--Ga ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.90999970e+00 -1.41668343e+00 34 68 none Cutoff separation: 1.03700850e+01 -3.02438912e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -3.02438912e-12 yes 1st-Deriv 8.00843430e-04 ** NO ** 2nd-Deriv -5.40357834e-04 ** NO ** 3rd-Deriv 4.16575165e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.45500,10.37008] at 892 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CmGa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CmGa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CmGa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CmGa.dat") ==> Suspected discontinuity encountered at r=1.47499985e+00 (|T^5| = 1.04877056e+01) ==> Suspected discontinuity encountered at r=1.48499985e+00 (|T^5| = 9.14870957e+00) ==> Suspected discontinuity encountered at r=1.49499985e+00 (|T^5| = 8.03418212e+00) ==> Suspected discontinuity encountered at r=1.50499985e+00 (|T^5| = 6.99422696e+00) ==> Suspected discontinuity encountered at r=1.51499985e+00 (|T^5| = 6.16023205e+00) ==> Suspected discontinuity encountered at r=1.52499985e+00 (|T^5| = 5.38703341e+00) ==> Suspected discontinuity encountered at r=1.53499985e+00 (|T^5| = 4.73211285e+00) ==> Suspected discontinuity encountered at r=1.54499985e+00 (|T^5| = 4.16081058e+00) ==> Suspected discontinuity encountered at r=1.55499985e+00 (|T^5| = 3.64929846e+00) ==> Suspected discontinuity encountered at r=1.56499985e+00 (|T^5| = 3.21972310e+00) ==> Suspected discontinuity encountered at r=1.57499985e+00 (|T^5| = 2.83672507e+00) ==> Suspected discontinuity encountered at r=1.58499985e+00 (|T^5| = 2.48960112e+00) ==> Suspected discontinuity encountered at r=1.59499985e+00 (|T^5| = 2.20954852e+00) ==> Suspected discontinuity encountered at r=1.60499985e+00 (|T^5| = 1.93729292e+00) ==> Suspected discontinuity encountered at r=1.61499985e+00 (|T^5| = 1.72249021e+00) ==> Suspected discontinuity encountered at r=1.62499985e+00 (|T^5| = 1.51715561e+00) ==> Suspected discontinuity encountered at r=1.63499985e+00 (|T^5| = 1.34287893e+00) ==> Suspected discontinuity encountered at r=1.64499985e+00 (|T^5| = 1.18981850e+00) ==> Suspected discontinuity encountered at r=1.65499985e+00 (|T^5| = 1.05607710e+00) ----------------------------------------------------------------------------------------------------- DIMER Cm--Gd ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.64999964e+00 -1.98987287e+00 34 68 none Cutoff separation: 1.30071500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 8.96810242e-04 ** NO ** 2nd-Deriv -4.82433233e-04 ** NO ** 3rd-Deriv 2.96492154e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.82500,13.00715] at 1119 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CmGd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CmGd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CmGd.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CmGd.dat") ==> Suspected discontinuity encountered at r=1.84499982e+00 (|T^5| = 2.57026808e+00) ==> Suspected discontinuity encountered at r=1.85499982e+00 (|T^5| = 2.29479151e+00) ==> Suspected discontinuity encountered at r=1.86499982e+00 (|T^5| = 2.07826125e+00) ==> Suspected discontinuity encountered at r=1.87499982e+00 (|T^5| = 1.87563868e+00) ==> Suspected discontinuity encountered at r=1.88499982e+00 (|T^5| = 1.64751253e+00) ==> Suspected discontinuity encountered at r=1.89499982e+00 (|T^5| = 1.53221511e+00) ==> Suspected discontinuity encountered at r=1.90499982e+00 (|T^5| = 1.35388114e+00) ==> Suspected discontinuity encountered at r=1.91499982e+00 (|T^5| = 1.20516544e+00) ==> Suspected discontinuity encountered at r=1.92499982e+00 (|T^5| = 1.12620129e+00) ==> Suspected discontinuity encountered at r=1.29749998e+01 (|T^5| = 1.25943198e+01) ----------------------------------------------------------------------------------------------------- DIMER Cm--Ge ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.89000304e+00 -2.25725461e+00 34 68 none Cutoff separation: 1.02988150e+01 -9.97796767e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -9.97796767e-12 yes 1st-Deriv 1.28485140e-03 ** NO ** 2nd-Deriv -8.72934774e-04 ** NO ** 3rd-Deriv 6.77623996e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.44500,10.29881] at 886 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CmGe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CmGe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CmGe.dat") ==> Suspected discontinuity encountered at r=1.46500152e+00 (|T^5| = 1.36142080e+00) ==> Suspected discontinuity encountered at r=1.47500152e+00 (|T^5| = 1.19685653e+00) ==> Suspected discontinuity encountered at r=1.48500152e+00 (|T^5| = 1.05294688e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CmGe.dat") ==> Suspected discontinuity encountered at r=1.46500152e+00 (|T^5| = 1.76148586e+01) ==> Suspected discontinuity encountered at r=1.47500152e+00 (|T^5| = 1.53858269e+01) ==> Suspected discontinuity encountered at r=1.48500152e+00 (|T^5| = 1.34117856e+01) ==> Suspected discontinuity encountered at r=1.49500152e+00 (|T^5| = 1.17725737e+01) ==> Suspected discontinuity encountered at r=1.50500152e+00 (|T^5| = 1.02836628e+01) ==> Suspected discontinuity encountered at r=1.51500152e+00 (|T^5| = 9.02103623e+00) ==> Suspected discontinuity encountered at r=1.52500152e+00 (|T^5| = 7.90155441e+00) ==> Suspected discontinuity encountered at r=1.53500152e+00 (|T^5| = 6.93600964e+00) ==> Suspected discontinuity encountered at r=1.54500152e+00 (|T^5| = 6.11602898e+00) ==> Suspected discontinuity encountered at r=1.55500152e+00 (|T^5| = 5.34645013e+00) ==> Suspected discontinuity encountered at r=1.56500152e+00 (|T^5| = 4.71735382e+00) ==> Suspected discontinuity encountered at r=1.57500152e+00 (|T^5| = 4.16382669e+00) ==> Suspected discontinuity encountered at r=1.58500152e+00 (|T^5| = 3.65775003e+00) ==> Suspected discontinuity encountered at r=1.59500152e+00 (|T^5| = 3.22564313e+00) ==> Suspected discontinuity encountered at r=1.60500152e+00 (|T^5| = 2.86351845e+00) ==> Suspected discontinuity encountered at r=1.61500152e+00 (|T^5| = 2.50530499e+00) ==> Suspected discontinuity encountered at r=1.62500152e+00 (|T^5| = 2.23523283e+00) ==> Suspected discontinuity encountered at r=1.63500152e+00 (|T^5| = 1.97093383e+00) ==> Suspected discontinuity encountered at r=1.64500152e+00 (|T^5| = 1.74162883e+00) ==> Suspected discontinuity encountered at r=1.65500152e+00 (|T^5| = 1.54895888e+00) ==> Suspected discontinuity encountered at r=1.66500152e+00 (|T^5| = 1.36909697e+00) ==> Suspected discontinuity encountered at r=1.67500152e+00 (|T^5| = 1.21670151e+00) ==> Suspected discontinuity encountered at r=1.68500152e+00 (|T^5| = 1.08250619e+00) ==> Suspected discontinuity encountered at r=1.02650015e+01 (|T^5| = 1.18300485e+00) ----------------------------------------------------------------------------------------------------- DIMER Cm--H ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.00000119e+00 -2.90601531e+00 32 64 none Cutoff separation: 7.12721500e+00 -9.03802944e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -9.03802944e-12 yes 1st-Deriv 2.39019736e-03 ** NO ** 2nd-Deriv -2.34655131e-03 ** NO ** 3rd-Deriv 2.63211255e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.00000,7.12721] at 613 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CmH.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CmH.dat") ==> Suspected discontinuity encountered at r=1.02000060e+00 (|T^5| = 1.14076707e+00) Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CmH.dat") ==> Suspected discontinuity encountered at r=1.02000060e+00 (|T^5| = 2.00566665e+01) ==> Suspected discontinuity encountered at r=1.03000060e+00 (|T^5| = 1.66746659e+01) ==> Suspected discontinuity encountered at r=1.04000060e+00 (|T^5| = 1.38876567e+01) ==> Suspected discontinuity encountered at r=1.05000060e+00 (|T^5| = 1.15866190e+01) ==> Suspected discontinuity encountered at r=1.06000060e+00 (|T^5| = 9.68333961e+00) ==> Suspected discontinuity encountered at r=1.07000060e+00 (|T^5| = 8.10629232e+00) ==> Suspected discontinuity encountered at r=1.08000060e+00 (|T^5| = 6.79726024e+00) ==> Suspected discontinuity encountered at r=1.09000060e+00 (|T^5| = 5.70881654e+00) ==> Suspected discontinuity encountered at r=1.10000060e+00 (|T^5| = 4.80226072e+00) ==> Suspected discontinuity encountered at r=1.11000060e+00 (|T^5| = 4.04597707e+00) ==> Suspected discontinuity encountered at r=1.12000060e+00 (|T^5| = 3.41398724e+00) ==> Suspected discontinuity encountered at r=1.13000060e+00 (|T^5| = 2.88505407e+00) ==> Suspected discontinuity encountered at r=1.14000060e+00 (|T^5| = 2.44165949e+00) ==> Suspected discontinuity encountered at r=1.15000060e+00 (|T^5| = 2.06940573e+00) ==> Suspected discontinuity encountered at r=1.16000060e+00 (|T^5| = 1.75640472e+00) ==> Suspected discontinuity encountered at r=1.17000060e+00 (|T^5| = 1.49282300e+00) ==> Suspected discontinuity encountered at r=1.18000060e+00 (|T^5| = 1.27055500e+00) ==> Suspected discontinuity encountered at r=1.19000060e+00 (|T^5| = 1.08282980e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CmH.dat") ==> Suspected discontinuity encountered at r=1.02000060e+00 (|T^5| = 3.72167778e+02) ==> Suspected discontinuity encountered at r=1.03000060e+00 (|T^5| = 3.06461199e+02) ==> Suspected discontinuity encountered at r=1.04000060e+00 (|T^5| = 2.52777887e+02) ==> Suspected discontinuity encountered at r=1.05000060e+00 (|T^5| = 2.08917527e+02) ==> Suspected discontinuity encountered at r=1.06000060e+00 (|T^5| = 1.72935874e+02) ==> Suspected discontinuity encountered at r=1.07000060e+00 (|T^5| = 1.43444881e+02) ==> Suspected discontinuity encountered at r=1.08000060e+00 (|T^5| = 1.19161315e+02) ==> Suspected discontinuity encountered at r=1.09000060e+00 (|T^5| = 9.91753693e+01) ==> Suspected discontinuity encountered at r=1.10000060e+00 (|T^5| = 8.26715409e+01) ==> Suspected discontinuity encountered at r=1.11000060e+00 (|T^5| = 6.90166026e+01) ==> Suspected discontinuity encountered at r=1.12000060e+00 (|T^5| = 5.77378515e+01) ==> Suspected discontinuity encountered at r=1.13000060e+00 (|T^5| = 4.83439978e+01) ==> Suspected discontinuity encountered at r=1.14000060e+00 (|T^5| = 4.05756470e+01) ==> Suspected discontinuity encountered at r=1.15000060e+00 (|T^5| = 3.40773659e+01) ==> Suspected discontinuity encountered at r=1.16000060e+00 (|T^5| = 2.86869891e+01) ==> Suspected discontinuity encountered at r=1.17000060e+00 (|T^5| = 2.41636630e+01) ==> Suspected discontinuity encountered at r=1.18000060e+00 (|T^5| = 2.04030207e+01) ==> Suspected discontinuity encountered at r=1.19000060e+00 (|T^5| = 1.72400890e+01) ==> Suspected discontinuity encountered at r=1.20000060e+00 (|T^5| = 1.45861043e+01) ==> Suspected discontinuity encountered at r=1.21000060e+00 (|T^5| = 1.23689450e+01) ==> Suspected discontinuity encountered at r=1.22000060e+00 (|T^5| = 1.04916486e+01) ==> Suspected discontinuity encountered at r=1.23000060e+00 (|T^5| = 8.91649659e+00) ==> Suspected discontinuity encountered at r=1.24000060e+00 (|T^5| = 7.58972572e+00) ==> Suspected discontinuity encountered at r=1.25000060e+00 (|T^5| = 6.46302572e+00) ==> Suspected discontinuity encountered at r=1.26000060e+00 (|T^5| = 5.51319407e+00) ==> Suspected discontinuity encountered at r=1.27000060e+00 (|T^5| = 4.71407924e+00) ==> Suspected discontinuity encountered at r=1.28000060e+00 (|T^5| = 4.02296888e+00) ==> Suspected discontinuity encountered at r=1.29000060e+00 (|T^5| = 3.45290752e+00) ==> Suspected discontinuity encountered at r=1.30000060e+00 (|T^5| = 2.95390853e+00) ==> Suspected discontinuity encountered at r=1.31000060e+00 (|T^5| = 2.53887276e+00) ==> Suspected discontinuity encountered at r=1.32000060e+00 (|T^5| = 2.17981420e+00) ==> Suspected discontinuity encountered at r=1.33000060e+00 (|T^5| = 1.87372022e+00) ==> Suspected discontinuity encountered at r=1.34000060e+00 (|T^5| = 1.61798815e+00) ==> Suspected discontinuity encountered at r=1.35000060e+00 (|T^5| = 1.39007035e+00) ==> Suspected discontinuity encountered at r=1.36000060e+00 (|T^5| = 1.20213691e+00) ==> Suspected discontinuity encountered at r=1.37000060e+00 (|T^5| = 1.03866106e+00) ----------------------------------------------------------------------------------------------------- DIMER Cm--He ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.97000115e+00 -4.21511754e-02 32 64 none Cutoff separation: 7.02030499e+00 -1.93281108e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.93281108e-13 yes 1st-Deriv 3.51973574e-05 ** NO ** 2nd-Deriv -3.50808599e-05 ** NO ** 3rd-Deriv 3.99492396e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [0.98500,7.02030] at 604 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CmHe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CmHe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CmHe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CmHe.dat") ==> Suspected discontinuity encountered at r=1.00500057e+00 (|T^5| = 6.04929402e+00) ==> Suspected discontinuity encountered at r=1.01500057e+00 (|T^5| = 4.96581472e+00) ==> Suspected discontinuity encountered at r=1.02500057e+00 (|T^5| = 4.08521350e+00) ==> Suspected discontinuity encountered at r=1.03500057e+00 (|T^5| = 3.36620178e+00) ==> Suspected discontinuity encountered at r=1.04500057e+00 (|T^5| = 2.77965057e+00) ==> Suspected discontinuity encountered at r=1.05500057e+00 (|T^5| = 2.29902844e+00) ==> Suspected discontinuity encountered at r=1.06500057e+00 (|T^5| = 1.90502475e+00) ==> Suspected discontinuity encountered at r=1.07500057e+00 (|T^5| = 1.58143113e+00) ==> Suspected discontinuity encountered at r=1.08500057e+00 (|T^5| = 1.31487215e+00) ==> Suspected discontinuity encountered at r=1.09500057e+00 (|T^5| = 1.09502424e+00) ----------------------------------------------------------------------------------------------------- DIMER Cm--Hf ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.44000382e+00 -2.51759806e+00 33 67 none Cutoff separation: 1.22588000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.20391968e-03 ** NO ** 2nd-Deriv -6.87179539e-04 ** NO ** 3rd-Deriv 4.48029560e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.72000,12.25880] at 1054 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CmHf.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CmHf.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CmHf.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CmHf.dat") ==> Suspected discontinuity encountered at r=1.74000191e+00 (|T^5| = 5.15251543e+00) ==> Suspected discontinuity encountered at r=1.75000191e+00 (|T^5| = 4.58505066e+00) ==> Suspected discontinuity encountered at r=1.76000191e+00 (|T^5| = 4.07018644e+00) ==> Suspected discontinuity encountered at r=1.77000191e+00 (|T^5| = 3.66872103e+00) ==> Suspected discontinuity encountered at r=1.78000191e+00 (|T^5| = 3.28296713e+00) ==> Suspected discontinuity encountered at r=1.79000191e+00 (|T^5| = 2.89157937e+00) ==> Suspected discontinuity encountered at r=1.80000191e+00 (|T^5| = 2.62447732e+00) ==> Suspected discontinuity encountered at r=1.81000191e+00 (|T^5| = 2.34875621e+00) ==> Suspected discontinuity encountered at r=1.82000191e+00 (|T^5| = 2.08457638e+00) ==> Suspected discontinuity encountered at r=1.83000191e+00 (|T^5| = 1.88931292e+00) ==> Suspected discontinuity encountered at r=1.84000191e+00 (|T^5| = 1.67535570e+00) ==> Suspected discontinuity encountered at r=1.85000191e+00 (|T^5| = 1.51899519e+00) ==> Suspected discontinuity encountered at r=1.86000191e+00 (|T^5| = 1.35776602e+00) ==> Suspected discontinuity encountered at r=1.87000191e+00 (|T^5| = 1.21663046e+00) ==> Suspected discontinuity encountered at r=1.88000191e+00 (|T^5| = 1.10266536e+00) ----------------------------------------------------------------------------------------------------- DIMER Cm--Hg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.00999984e+00 -2.92655078e-01 34 68 none Cutoff separation: 1.07264450e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.59940130e-04 ** NO ** 2nd-Deriv -1.04334860e-04 ** NO ** 3rd-Deriv 7.77384212e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.50500,10.72645] at 923 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CmHg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CmHg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CmHg.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CmHg.dat") ==> Suspected discontinuity encountered at r=1.52499992e+00 (|T^5| = 1.67629047e+00) ==> Suspected discontinuity encountered at r=1.53499992e+00 (|T^5| = 1.46409621e+00) ==> Suspected discontinuity encountered at r=1.54499992e+00 (|T^5| = 1.28665192e+00) ==> Suspected discontinuity encountered at r=1.55499992e+00 (|T^5| = 1.13773863e+00) ==> Suspected discontinuity encountered at r=1.06949999e+01 (|T^5| = 1.85892726e+00) ----------------------------------------------------------------------------------------------------- DIMER Cm--Ho ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.61000071e+00 -1.14078299e+00 33 66 none Cutoff separation: 1.28646000e+01 -1.07978275e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.07978275e-12 yes 1st-Deriv 5.19835700e-04 ** NO ** 2nd-Deriv -2.82739160e-04 ** NO ** 3rd-Deriv 1.75704916e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.80500,12.86460] at 1106 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CmHo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CmHo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CmHo.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CmHo.dat") ==> Suspected discontinuity encountered at r=1.82500035e+00 (|T^5| = 1.60697813e+00) ==> Suspected discontinuity encountered at r=1.83500035e+00 (|T^5| = 1.43315874e+00) ==> Suspected discontinuity encountered at r=1.84500035e+00 (|T^5| = 1.30119492e+00) ==> Suspected discontinuity encountered at r=1.85500035e+00 (|T^5| = 1.15127456e+00) ==> Suspected discontinuity encountered at r=1.86500035e+00 (|T^5| = 1.04100267e+00) ----------------------------------------------------------------------------------------------------- DIMER Cm--Hs ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.03000212e+00 -2.68977630e+00 34 68 none Cutoff separation: 1.07977150e+01 -1.75729049e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.75729049e-12 yes 1st-Deriv 1.46030672e-03 ** NO ** 2nd-Deriv -9.46298985e-04 ** NO ** 3rd-Deriv 7.00633284e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.51500,10.79771] at 929 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CmHs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CmHs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CmHs.dat") ==> Suspected discontinuity encountered at r=1.53500106e+00 (|T^5| = 1.18217486e+00) ==> Suspected discontinuity encountered at r=1.54500106e+00 (|T^5| = 1.04526225e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CmHs.dat") ==> Suspected discontinuity encountered at r=1.53500106e+00 (|T^5| = 1.45551719e+01) ==> Suspected discontinuity encountered at r=1.54500106e+00 (|T^5| = 1.28394332e+01) ==> Suspected discontinuity encountered at r=1.55500106e+00 (|T^5| = 1.12793386e+01) ==> Suspected discontinuity encountered at r=1.56500106e+00 (|T^5| = 9.92131377e+00) ==> Suspected discontinuity encountered at r=1.57500106e+00 (|T^5| = 8.70988466e+00) ==> Suspected discontinuity encountered at r=1.58500106e+00 (|T^5| = 7.73202336e+00) ==> Suspected discontinuity encountered at r=1.59500106e+00 (|T^5| = 6.77909580e+00) ==> Suspected discontinuity encountered at r=1.60500106e+00 (|T^5| = 5.98690542e+00) ==> Suspected discontinuity encountered at r=1.61500106e+00 (|T^5| = 5.31699916e+00) ==> Suspected discontinuity encountered at r=1.62500106e+00 (|T^5| = 4.67012308e+00) ==> Suspected discontinuity encountered at r=1.63500106e+00 (|T^5| = 4.13986669e+00) ==> Suspected discontinuity encountered at r=1.64500106e+00 (|T^5| = 3.68579241e+00) ==> Suspected discontinuity encountered at r=1.65500106e+00 (|T^5| = 3.23867091e+00) ==> Suspected discontinuity encountered at r=1.66500106e+00 (|T^5| = 2.88510651e+00) ==> Suspected discontinuity encountered at r=1.67500106e+00 (|T^5| = 2.56051893e+00) ==> Suspected discontinuity encountered at r=1.68500106e+00 (|T^5| = 2.26993193e+00) ==> Suspected discontinuity encountered at r=1.69500106e+00 (|T^5| = 2.01170353e+00) ==> Suspected discontinuity encountered at r=1.70500106e+00 (|T^5| = 1.82280223e+00) ==> Suspected discontinuity encountered at r=1.71500106e+00 (|T^5| = 1.57470945e+00) ==> Suspected discontinuity encountered at r=1.72500106e+00 (|T^5| = 1.42129441e+00) ==> Suspected discontinuity encountered at r=1.73500106e+00 (|T^5| = 1.27123688e+00) ==> Suspected discontinuity encountered at r=1.74500106e+00 (|T^5| = 1.13703855e+00) ==> Suspected discontinuity encountered at r=1.07650011e+01 (|T^5| = 2.40196284e+01) ----------------------------------------------------------------------------------------------------- DIMER Cm--I ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.08000219e+00 -1.70386077e+00 34 68 none Cutoff separation: 1.09758950e+01 -1.63778669e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.63778669e-12 yes 1st-Deriv 9.10026420e-04 ** NO ** 2nd-Deriv -5.80136522e-04 ** NO ** 3rd-Deriv 4.22556217e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.54000,10.97589] at 944 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CmI.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CmI.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CmI.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CmI.dat") ==> Suspected discontinuity encountered at r=1.56000109e+00 (|T^5| = 8.10282859e+00) ==> Suspected discontinuity encountered at r=1.57000109e+00 (|T^5| = 7.22014578e+00) ==> Suspected discontinuity encountered at r=1.58000109e+00 (|T^5| = 6.29770541e+00) ==> Suspected discontinuity encountered at r=1.59000109e+00 (|T^5| = 5.58205565e+00) ==> Suspected discontinuity encountered at r=1.60000109e+00 (|T^5| = 4.92566404e+00) ==> Suspected discontinuity encountered at r=1.61000109e+00 (|T^5| = 4.33311257e+00) ==> Suspected discontinuity encountered at r=1.62000109e+00 (|T^5| = 3.84820648e+00) ==> Suspected discontinuity encountered at r=1.63000109e+00 (|T^5| = 3.39691238e+00) ==> Suspected discontinuity encountered at r=1.64000109e+00 (|T^5| = 3.00188346e+00) ==> Suspected discontinuity encountered at r=1.65000109e+00 (|T^5| = 2.66072349e+00) ==> Suspected discontinuity encountered at r=1.66000109e+00 (|T^5| = 2.37098535e+00) ==> Suspected discontinuity encountered at r=1.67000109e+00 (|T^5| = 2.08098006e+00) ==> Suspected discontinuity encountered at r=1.68000109e+00 (|T^5| = 1.86608252e+00) ==> Suspected discontinuity encountered at r=1.69000109e+00 (|T^5| = 1.65074903e+00) ==> Suspected discontinuity encountered at r=1.70000109e+00 (|T^5| = 1.45440228e+00) ==> Suspected discontinuity encountered at r=1.71000109e+00 (|T^5| = 1.34542828e+00) ==> Suspected discontinuity encountered at r=1.72000109e+00 (|T^5| = 1.11662973e+00) ==> Suspected discontinuity encountered at r=1.73000109e+00 (|T^5| = 1.05592419e+00) ----------------------------------------------------------------------------------------------------- DIMER Cm--In ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.10999999e+00 -1.23696004e+00 33 66 none Cutoff separation: 1.10828000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 6.54281762e-04 ** NO ** 2nd-Deriv -4.13081040e-04 ** NO ** 3rd-Deriv 2.97910245e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.55500,11.08280] at 953 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CmIn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CmIn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CmIn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CmIn.dat") ==> Suspected discontinuity encountered at r=1.57500000e+00 (|T^5| = 5.50377799e+00) ==> Suspected discontinuity encountered at r=1.58500000e+00 (|T^5| = 4.82780482e+00) ==> Suspected discontinuity encountered at r=1.59500000e+00 (|T^5| = 4.28841222e+00) ==> Suspected discontinuity encountered at r=1.60500000e+00 (|T^5| = 3.75105733e+00) ==> Suspected discontinuity encountered at r=1.61500000e+00 (|T^5| = 3.34633710e+00) ==> Suspected discontinuity encountered at r=1.62500000e+00 (|T^5| = 2.93254772e+00) ==> Suspected discontinuity encountered at r=1.63500000e+00 (|T^5| = 2.61896754e+00) ==> Suspected discontinuity encountered at r=1.64500000e+00 (|T^5| = 2.29322001e+00) ==> Suspected discontinuity encountered at r=1.65500000e+00 (|T^5| = 2.05809790e+00) ==> Suspected discontinuity encountered at r=1.66500000e+00 (|T^5| = 1.79908866e+00) ==> Suspected discontinuity encountered at r=1.67500000e+00 (|T^5| = 1.62215380e+00) ==> Suspected discontinuity encountered at r=1.68500000e+00 (|T^5| = 1.41799535e+00) ==> Suspected discontinuity encountered at r=1.69500000e+00 (|T^5| = 1.26944461e+00) ==> Suspected discontinuity encountered at r=1.70500000e+00 (|T^5| = 1.14399746e+00) ----------------------------------------------------------------------------------------------------- DIMER Cm--Ir ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.09999885e+00 -2.64259382e+00 34 68 none Cutoff separation: 1.10471500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.40230029e-03 ** NO ** 2nd-Deriv -8.88230116e-04 ** NO ** 3rd-Deriv 6.42540730e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.55000,11.04715] at 950 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CmIr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CmIr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CmIr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CmIr.dat") ==> Suspected discontinuity encountered at r=1.56999942e+00 (|T^5| = 1.20386941e+01) ==> Suspected discontinuity encountered at r=1.57999942e+00 (|T^5| = 1.06195562e+01) ==> Suspected discontinuity encountered at r=1.58999942e+00 (|T^5| = 9.30656478e+00) ==> Suspected discontinuity encountered at r=1.59999942e+00 (|T^5| = 8.27619917e+00) ==> Suspected discontinuity encountered at r=1.60999942e+00 (|T^5| = 7.26294025e+00) ==> Suspected discontinuity encountered at r=1.61999942e+00 (|T^5| = 6.46682707e+00) ==> Suspected discontinuity encountered at r=1.62999942e+00 (|T^5| = 5.64676546e+00) ==> Suspected discontinuity encountered at r=1.63999942e+00 (|T^5| = 5.08836491e+00) ==> Suspected discontinuity encountered at r=1.64999942e+00 (|T^5| = 4.42682927e+00) ==> Suspected discontinuity encountered at r=1.65999942e+00 (|T^5| = 3.97949266e+00) ==> Suspected discontinuity encountered at r=1.66999942e+00 (|T^5| = 3.49138311e+00) ==> Suspected discontinuity encountered at r=1.67999942e+00 (|T^5| = 3.13455049e+00) ==> Suspected discontinuity encountered at r=1.68999942e+00 (|T^5| = 2.74360093e+00) ==> Suspected discontinuity encountered at r=1.69999942e+00 (|T^5| = 2.47988417e+00) ==> Suspected discontinuity encountered at r=1.70999942e+00 (|T^5| = 2.20496820e+00) ==> Suspected discontinuity encountered at r=1.71999942e+00 (|T^5| = 1.91589669e+00) ==> Suspected discontinuity encountered at r=1.72999942e+00 (|T^5| = 1.73550880e+00) ==> Suspected discontinuity encountered at r=1.73999942e+00 (|T^5| = 1.57062574e+00) ==> Suspected discontinuity encountered at r=1.74999942e+00 (|T^5| = 1.35819126e+00) ==> Suspected discontinuity encountered at r=1.75999942e+00 (|T^5| = 1.24541253e+00) ==> Suspected discontinuity encountered at r=1.76999942e+00 (|T^5| = 1.09266895e+00) ----------------------------------------------------------------------------------------------------- DIMER Cm--K ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.72000198e+00 -1.02012088e+00 35 70 none Cutoff separation: 1.32566000e+01 -2.38561709e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.38561709e-12 yes 1st-Deriv 4.51106368e-04 ** NO ** 2nd-Deriv -2.38101952e-04 ** NO ** 3rd-Deriv 1.43590281e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.86000,13.25660] at 1140 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CmK.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CmK.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CmK.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CmK.dat") ==> Suspected discontinuity encountered at r=1.88000099e+00 (|T^5| = 1.15426501e+00) ==> Suspected discontinuity encountered at r=1.89000099e+00 (|T^5| = 1.01119033e+00) ----------------------------------------------------------------------------------------------------- DIMER Cm--Kr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.85000410e+00 -1.80771678e-01 34 68 none Cutoff separation: 1.01562700e+01 -7.26527210e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -7.26527210e-13 yes 1st-Deriv 1.04341480e-04 ** NO ** 2nd-Deriv -7.18851035e-05 ** NO ** 3rd-Deriv 5.65846860e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.42500,10.15627] at 874 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CmKr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CmKr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CmKr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CmKr.dat") ==> Suspected discontinuity encountered at r=1.44500205e+00 (|T^5| = 1.56638562e+00) ==> Suspected discontinuity encountered at r=1.45500205e+00 (|T^5| = 1.37071113e+00) ==> Suspected discontinuity encountered at r=1.46500205e+00 (|T^5| = 1.19080238e+00) ==> Suspected discontinuity encountered at r=1.47500205e+00 (|T^5| = 1.04297618e+00) ==> Suspected discontinuity encountered at r=1.01250021e+01 (|T^5| = 1.13098171e+00) ----------------------------------------------------------------------------------------------------- DIMER Cm--La ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.76000092e+00 -2.17118741e+00 35 70 none Cutoff separation: 1.33991500e+01 -4.29020101e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -4.29020101e-12 yes 1st-Deriv 9.49899439e-04 ** NO ** 2nd-Deriv -4.96039810e-04 ** NO ** 3rd-Deriv 2.95960345e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.88000,13.39915] at 1152 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CmLa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CmLa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CmLa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CmLa.dat") ==> Suspected discontinuity encountered at r=1.90000046e+00 (|T^5| = 2.18477825e+00) ==> Suspected discontinuity encountered at r=1.91000046e+00 (|T^5| = 2.03898570e+00) ==> Suspected discontinuity encountered at r=1.92000046e+00 (|T^5| = 1.78930113e+00) ==> Suspected discontinuity encountered at r=1.93000046e+00 (|T^5| = 1.63431816e+00) ==> Suspected discontinuity encountered at r=1.94000046e+00 (|T^5| = 1.47983622e+00) ==> Suspected discontinuity encountered at r=1.95000046e+00 (|T^5| = 1.31426996e+00) ==> Suspected discontinuity encountered at r=1.96000046e+00 (|T^5| = 1.20646171e+00) ==> Suspected discontinuity encountered at r=1.97000046e+00 (|T^5| = 1.07677453e+00) ----------------------------------------------------------------------------------------------------- DIMER Cm--Li ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.97000090e+00 -1.40699228e+00 34 68 none Cutoff separation: 1.05839000e+01 -3.94356423e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -3.94356423e-12 yes 1st-Deriv 7.79299622e-04 ** NO ** 2nd-Deriv -5.15198854e-04 ** NO ** 3rd-Deriv 3.89155703e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.48500,10.58390] at 910 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CmLi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CmLi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CmLi.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CmLi.dat") ==> Suspected discontinuity encountered at r=1.50500045e+00 (|T^5| = 8.94410703e+00) ==> Suspected discontinuity encountered at r=1.51500045e+00 (|T^5| = 7.76595686e+00) ==> Suspected discontinuity encountered at r=1.52500045e+00 (|T^5| = 6.85689699e+00) ==> Suspected discontinuity encountered at r=1.53500045e+00 (|T^5| = 5.99623360e+00) ==> Suspected discontinuity encountered at r=1.54500045e+00 (|T^5| = 5.28289681e+00) ==> Suspected discontinuity encountered at r=1.55500045e+00 (|T^5| = 4.63171168e+00) ==> Suspected discontinuity encountered at r=1.56500045e+00 (|T^5| = 4.09051728e+00) ==> Suspected discontinuity encountered at r=1.57500045e+00 (|T^5| = 3.58086246e+00) ==> Suspected discontinuity encountered at r=1.58500045e+00 (|T^5| = 3.17919533e+00) ==> Suspected discontinuity encountered at r=1.59500045e+00 (|T^5| = 2.79370739e+00) ==> Suspected discontinuity encountered at r=1.60500045e+00 (|T^5| = 2.45863399e+00) ==> Suspected discontinuity encountered at r=1.61500045e+00 (|T^5| = 2.19059608e+00) ==> Suspected discontinuity encountered at r=1.62500045e+00 (|T^5| = 1.92054474e+00) ==> Suspected discontinuity encountered at r=1.63500045e+00 (|T^5| = 1.70355743e+00) ==> Suspected discontinuity encountered at r=1.64500045e+00 (|T^5| = 1.51365379e+00) ==> Suspected discontinuity encountered at r=1.65500045e+00 (|T^5| = 1.33724976e+00) ==> Suspected discontinuity encountered at r=1.66500045e+00 (|T^5| = 1.18398520e+00) ==> Suspected discontinuity encountered at r=1.67500045e+00 (|T^5| = 1.05304307e+00) ----------------------------------------------------------------------------------------------------- DIMER Cm--Lr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.29999914e+00 -1.55965402e+00 33 66 none Cutoff separation: 1.17599000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 7.77461695e-04 ** NO ** 2nd-Deriv -4.62601207e-04 ** NO ** 3rd-Deriv 3.14369785e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.65000,11.75990] at 1011 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CmLr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CmLr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CmLr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CmLr.dat") ==> Suspected discontinuity encountered at r=1.66999957e+00 (|T^5| = 4.39214868e+00) ==> Suspected discontinuity encountered at r=1.67999957e+00 (|T^5| = 3.86776028e+00) ==> Suspected discontinuity encountered at r=1.68999957e+00 (|T^5| = 3.48674996e+00) ==> Suspected discontinuity encountered at r=1.69999957e+00 (|T^5| = 3.05060890e+00) ==> Suspected discontinuity encountered at r=1.70999957e+00 (|T^5| = 2.79159232e+00) ==> Suspected discontinuity encountered at r=1.71999957e+00 (|T^5| = 2.37355586e+00) ==> Suspected discontinuity encountered at r=1.72999957e+00 (|T^5| = 2.18913371e+00) ==> Suspected discontinuity encountered at r=1.73999957e+00 (|T^5| = 1.94136462e+00) ==> Suspected discontinuity encountered at r=1.74999957e+00 (|T^5| = 1.72163894e+00) ==> Suspected discontinuity encountered at r=1.75999957e+00 (|T^5| = 1.53007672e+00) ==> Suspected discontinuity encountered at r=1.76999957e+00 (|T^5| = 1.38998987e+00) ==> Suspected discontinuity encountered at r=1.77999957e+00 (|T^5| = 1.22153994e+00) ==> Suspected discontinuity encountered at r=1.78999957e+00 (|T^5| = 1.10037128e+00) ----------------------------------------------------------------------------------------------------- DIMER Cm--Lu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.56000063e+00 -1.64401965e+00 33 66 none Cutoff separation: 1.26864000e+01 -6.74636562e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -6.74636562e-13 yes 1st-Deriv 7.59682299e-04 ** NO ** 2nd-Deriv -4.18995882e-04 ** NO ** 3rd-Deriv 2.64037488e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.78000,12.68640] at 1091 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CmLu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CmLu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CmLu.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CmLu.dat") ==> Suspected discontinuity encountered at r=1.80000032e+00 (|T^5| = 2.56771564e+00) ==> Suspected discontinuity encountered at r=1.81000032e+00 (|T^5| = 2.31579151e+00) ==> Suspected discontinuity encountered at r=1.82000032e+00 (|T^5| = 2.06486259e+00) ==> Suspected discontinuity encountered at r=1.83000032e+00 (|T^5| = 1.84618359e+00) ==> Suspected discontinuity encountered at r=1.84000032e+00 (|T^5| = 1.67616774e+00) ==> Suspected discontinuity encountered at r=1.85000032e+00 (|T^5| = 1.46642963e+00) ==> Suspected discontinuity encountered at r=1.86000032e+00 (|T^5| = 1.36224920e+00) ==> Suspected discontinuity encountered at r=1.87000032e+00 (|T^5| = 1.18983236e+00) ==> Suspected discontinuity encountered at r=1.88000032e+00 (|T^5| = 1.08363190e+00) ----------------------------------------------------------------------------------------------------- DIMER Cm--Lv ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.44000382e+00 -1.79558314e+00 33 66 none Cutoff separation: 1.22588000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 8.58650914e-04 ** NO ** 2nd-Deriv -4.90105236e-04 ** NO ** 3rd-Deriv 3.19540412e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.72000,12.25880] at 1054 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CmLv.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CmLv.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CmLv.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CmLv.dat") ==> Suspected discontinuity encountered at r=1.74000191e+00 (|T^5| = 3.68173144e+00) ==> Suspected discontinuity encountered at r=1.75000191e+00 (|T^5| = 3.26620525e+00) ==> Suspected discontinuity encountered at r=1.76000191e+00 (|T^5| = 2.90111228e+00) ==> Suspected discontinuity encountered at r=1.77000191e+00 (|T^5| = 2.62295404e+00) ==> Suspected discontinuity encountered at r=1.78000191e+00 (|T^5| = 2.33558668e+00) ==> Suspected discontinuity encountered at r=1.79000191e+00 (|T^5| = 2.06492323e+00) ==> Suspected discontinuity encountered at r=1.80000191e+00 (|T^5| = 1.87107400e+00) ==> Suspected discontinuity encountered at r=1.81000191e+00 (|T^5| = 1.67528482e+00) ==> Suspected discontinuity encountered at r=1.82000191e+00 (|T^5| = 1.48700146e+00) ==> Suspected discontinuity encountered at r=1.83000191e+00 (|T^5| = 1.34715367e+00) ==> Suspected discontinuity encountered at r=1.84000191e+00 (|T^5| = 1.19583466e+00) ==> Suspected discontinuity encountered at r=1.85000191e+00 (|T^5| = 1.08108289e+00) ----------------------------------------------------------------------------------------------------- DIMER Cm--Mc ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.31000028e+00 -1.87888643e+00 33 66 none Cutoff separation: 1.17955000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 9.33786297e-04 ** NO ** 2nd-Deriv -5.53927264e-04 ** NO ** 3rd-Deriv 3.75331882e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.65500,11.79550] at 1015 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CmMc.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CmMc.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CmMc.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CmMc.dat") ==> Suspected discontinuity encountered at r=1.67500014e+00 (|T^5| = 5.14573106e+00) ==> Suspected discontinuity encountered at r=1.68500014e+00 (|T^5| = 4.62189546e+00) ==> Suspected discontinuity encountered at r=1.69500014e+00 (|T^5| = 4.01916538e+00) ==> Suspected discontinuity encountered at r=1.70500014e+00 (|T^5| = 3.70724254e+00) ==> Suspected discontinuity encountered at r=1.71500014e+00 (|T^5| = 3.17499154e+00) ==> Suspected discontinuity encountered at r=1.72500014e+00 (|T^5| = 2.85354405e+00) ==> Suspected discontinuity encountered at r=1.73500014e+00 (|T^5| = 2.58693045e+00) ==> Suspected discontinuity encountered at r=1.74500014e+00 (|T^5| = 2.26623880e+00) ==> Suspected discontinuity encountered at r=1.75500014e+00 (|T^5| = 2.05523413e+00) ==> Suspected discontinuity encountered at r=1.76500014e+00 (|T^5| = 1.79413103e+00) ==> Suspected discontinuity encountered at r=1.77500014e+00 (|T^5| = 1.64171906e+00) ==> Suspected discontinuity encountered at r=1.78500014e+00 (|T^5| = 1.44186410e+00) ==> Suspected discontinuity encountered at r=1.79500014e+00 (|T^5| = 1.30179426e+00) ==> Suspected discontinuity encountered at r=1.80500014e+00 (|T^5| = 1.16665726e+00) ==> Suspected discontinuity encountered at r=1.81500014e+00 (|T^5| = 1.02695549e+00) ==> Suspected discontinuity encountered at r=1.17650001e+01 (|T^5| = 3.36680008e+00) ----------------------------------------------------------------------------------------------------- DIMER Cm--Md ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.42000155e+00 -9.40485576e-01 33 66 none Cutoff separation: 1.21875000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 4.52377302e-04 ** NO ** 2nd-Deriv -2.59722626e-04 ** NO ** 3rd-Deriv 1.70316500e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.71000,12.18750] at 1048 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CmMd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CmMd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CmMd.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CmMd.dat") ==> Suspected discontinuity encountered at r=1.73000078e+00 (|T^5| = 2.02723810e+00) ==> Suspected discontinuity encountered at r=1.74000078e+00 (|T^5| = 1.78355459e+00) ==> Suspected discontinuity encountered at r=1.75000078e+00 (|T^5| = 1.60775799e+00) ==> Suspected discontinuity encountered at r=1.76000078e+00 (|T^5| = 1.41912875e+00) ==> Suspected discontinuity encountered at r=1.77000078e+00 (|T^5| = 1.27375638e+00) ==> Suspected discontinuity encountered at r=1.78000078e+00 (|T^5| = 1.13982810e+00) ==> Suspected discontinuity encountered at r=1.79000078e+00 (|T^5| = 1.01451188e+00) ----------------------------------------------------------------------------------------------------- DIMER Cm--Mg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.09999885e+00 -3.84958469e-01 34 68 none Cutoff separation: 1.10471500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.04279359e-04 ** NO ** 2nd-Deriv -1.29392456e-04 ** NO ** 3rd-Deriv 9.36017839e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.55000,11.04715] at 950 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CmMg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CmMg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CmMg.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CmMg.dat") ==> Suspected discontinuity encountered at r=1.56999942e+00 (|T^5| = 1.75400955e+00) ==> Suspected discontinuity encountered at r=1.57999942e+00 (|T^5| = 1.54628104e+00) ==> Suspected discontinuity encountered at r=1.58999942e+00 (|T^5| = 1.35607151e+00) ==> Suspected discontinuity encountered at r=1.59999942e+00 (|T^5| = 1.20596126e+00) ==> Suspected discontinuity encountered at r=1.60999942e+00 (|T^5| = 1.05721508e+00) ----------------------------------------------------------------------------------------------------- DIMER Cm--Mn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.08000219e+00 -1.06364394e+00 34 68 none Cutoff separation: 1.09758950e+01 -1.02239679e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.02239679e-12 yes 1st-Deriv 5.68088723e-04 ** NO ** 2nd-Deriv -3.62153240e-04 ** NO ** 3rd-Deriv 2.63782916e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.54000,10.97589] at 944 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CmMn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CmMn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CmMn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CmMn.dat") ==> Suspected discontinuity encountered at r=1.56000109e+00 (|T^5| = 5.05729717e+00) ==> Suspected discontinuity encountered at r=1.57000109e+00 (|T^5| = 4.50977912e+00) ==> Suspected discontinuity encountered at r=1.58000109e+00 (|T^5| = 3.92789505e+00) ==> Suspected discontinuity encountered at r=1.59000109e+00 (|T^5| = 3.48781652e+00) ==> Suspected discontinuity encountered at r=1.60000109e+00 (|T^5| = 3.07293311e+00) ==> Suspected discontinuity encountered at r=1.61000109e+00 (|T^5| = 2.70533827e+00) ==> Suspected discontinuity encountered at r=1.62000109e+00 (|T^5| = 2.40248330e+00) ==> Suspected discontinuity encountered at r=1.63000109e+00 (|T^5| = 2.12078850e+00) ==> Suspected discontinuity encountered at r=1.64000109e+00 (|T^5| = 1.87320645e+00) ==> Suspected discontinuity encountered at r=1.65000109e+00 (|T^5| = 1.66203278e+00) ==> Suspected discontinuity encountered at r=1.66000109e+00 (|T^5| = 1.47881013e+00) ==> Suspected discontinuity encountered at r=1.67000109e+00 (|T^5| = 1.29982367e+00) ==> Suspected discontinuity encountered at r=1.68000109e+00 (|T^5| = 1.16518253e+00) ==> Suspected discontinuity encountered at r=1.69000109e+00 (|T^5| = 1.02976577e+00) ----------------------------------------------------------------------------------------------------- DIMER Cm--Mo ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.23000240e+00 -2.90507415e+00 34 68 none Cutoff separation: 1.15104500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.47952223e-03 ** NO ** 2nd-Deriv -8.99388362e-04 ** NO ** 3rd-Deriv 6.24570227e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.61500,11.51045] at 990 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CmMo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CmMo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CmMo.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CmMo.dat") ==> Suspected discontinuity encountered at r=1.63500120e+00 (|T^5| = 9.64163009e+00) ==> Suspected discontinuity encountered at r=1.64500120e+00 (|T^5| = 8.51667348e+00) ==> Suspected discontinuity encountered at r=1.65500120e+00 (|T^5| = 7.61754086e+00) ==> Suspected discontinuity encountered at r=1.66500120e+00 (|T^5| = 6.64408806e+00) ==> Suspected discontinuity encountered at r=1.67500120e+00 (|T^5| = 6.00363278e+00) ==> Suspected discontinuity encountered at r=1.68500120e+00 (|T^5| = 5.24554936e+00) ==> Suspected discontinuity encountered at r=1.69500120e+00 (|T^5| = 4.70184519e+00) ==> Suspected discontinuity encountered at r=1.70500120e+00 (|T^5| = 4.22737789e+00) ==> Suspected discontinuity encountered at r=1.71500120e+00 (|T^5| = 3.68808401e+00) ==> Suspected discontinuity encountered at r=1.72500120e+00 (|T^5| = 3.26925314e+00) ==> Suspected discontinuity encountered at r=1.73500120e+00 (|T^5| = 2.99585432e+00) ==> Suspected discontinuity encountered at r=1.74500120e+00 (|T^5| = 2.60978414e+00) ==> Suspected discontinuity encountered at r=1.75500120e+00 (|T^5| = 2.35647963e+00) ==> Suspected discontinuity encountered at r=1.76500120e+00 (|T^5| = 2.08375894e+00) ==> Suspected discontinuity encountered at r=1.77500120e+00 (|T^5| = 1.88651122e+00) ==> Suspected discontinuity encountered at r=1.78500120e+00 (|T^5| = 1.66135557e+00) ==> Suspected discontinuity encountered at r=1.79500120e+00 (|T^5| = 1.50041176e+00) ==> Suspected discontinuity encountered at r=1.80500120e+00 (|T^5| = 1.33651477e+00) ==> Suspected discontinuity encountered at r=1.81500120e+00 (|T^5| = 1.21228508e+00) ==> Suspected discontinuity encountered at r=1.82500120e+00 (|T^5| = 1.05389902e+00) ----------------------------------------------------------------------------------------------------- DIMER Cm--Mt ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.98000205e+00 -2.50698463e+00 34 68 none Cutoff separation: 1.06195350e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.38390285e-03 ** NO ** 2nd-Deriv -9.11969818e-04 ** NO ** 3rd-Deriv 6.86057619e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.49000,10.61954] at 913 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CmMt.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CmMt.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CmMt.dat") ==> Suspected discontinuity encountered at r=1.51000102e+00 (|T^5| = 1.23164258e+00) ==> Suspected discontinuity encountered at r=1.52000102e+00 (|T^5| = 1.08688285e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CmMt.dat") ==> Suspected discontinuity encountered at r=1.51000102e+00 (|T^5| = 1.54829714e+01) ==> Suspected discontinuity encountered at r=1.52000102e+00 (|T^5| = 1.35065709e+01) ==> Suspected discontinuity encountered at r=1.53000102e+00 (|T^5| = 1.19224214e+01) ==> Suspected discontinuity encountered at r=1.54000102e+00 (|T^5| = 1.04325160e+01) ==> Suspected discontinuity encountered at r=1.55000102e+00 (|T^5| = 9.15964526e+00) ==> Suspected discontinuity encountered at r=1.56000102e+00 (|T^5| = 8.09682876e+00) ==> Suspected discontinuity encountered at r=1.57000102e+00 (|T^5| = 7.08727984e+00) ==> Suspected discontinuity encountered at r=1.58000102e+00 (|T^5| = 6.26212739e+00) ==> Suspected discontinuity encountered at r=1.59000102e+00 (|T^5| = 5.52244824e+00) ==> Suspected discontinuity encountered at r=1.60000102e+00 (|T^5| = 4.87567625e+00) ==> Suspected discontinuity encountered at r=1.61000102e+00 (|T^5| = 4.28508155e+00) ==> Suspected discontinuity encountered at r=1.62000102e+00 (|T^5| = 3.82375381e+00) ==> Suspected discontinuity encountered at r=1.63000102e+00 (|T^5| = 3.34387610e+00) ==> Suspected discontinuity encountered at r=1.64000102e+00 (|T^5| = 2.97985016e+00) ==> Suspected discontinuity encountered at r=1.65000102e+00 (|T^5| = 2.64727129e+00) ==> Suspected discontinuity encountered at r=1.66000102e+00 (|T^5| = 2.32429700e+00) ==> Suspected discontinuity encountered at r=1.67000102e+00 (|T^5| = 2.07367341e+00) ==> Suspected discontinuity encountered at r=1.68000102e+00 (|T^5| = 1.85193180e+00) ==> Suspected discontinuity encountered at r=1.69000102e+00 (|T^5| = 1.61241233e+00) ==> Suspected discontinuity encountered at r=1.70000102e+00 (|T^5| = 1.47219020e+00) ==> Suspected discontinuity encountered at r=1.71000102e+00 (|T^5| = 1.29949579e+00) ==> Suspected discontinuity encountered at r=1.72000102e+00 (|T^5| = 1.12717958e+00) ==> Suspected discontinuity encountered at r=1.73000102e+00 (|T^5| = 1.03697905e+00) ----------------------------------------------------------------------------------------------------- DIMER Cm--N ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.40000345e+00 -4.28891939e+00 33 66 none Cutoff separation: 8.55265000e+00 -9.40053851e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -9.40053851e-12 yes 1st-Deriv 2.93973065e-03 ** NO ** 2nd-Deriv -2.40504380e-03 ** NO ** 3rd-Deriv 2.24810466e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.20000,8.55265] at 736 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CmN.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CmN.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CmN.dat") ==> Suspected discontinuity encountered at r=1.22000173e+00 (|T^5| = 8.90571816e+00) ==> Suspected discontinuity encountered at r=1.23000173e+00 (|T^5| = 7.63010757e+00) ==> Suspected discontinuity encountered at r=1.24000173e+00 (|T^5| = 6.54520530e+00) ==> Suspected discontinuity encountered at r=1.25000173e+00 (|T^5| = 5.62162798e+00) ==> Suspected discontinuity encountered at r=1.26000173e+00 (|T^5| = 4.83400981e+00) ==> Suspected discontinuity encountered at r=1.27000173e+00 (|T^5| = 4.16186958e+00) ==> Suspected discontinuity encountered at r=1.28000173e+00 (|T^5| = 3.58720172e+00) ==> Suspected discontinuity encountered at r=1.29000173e+00 (|T^5| = 3.09558042e+00) ==> Suspected discontinuity encountered at r=1.30000173e+00 (|T^5| = 2.67427004e+00) ==> Suspected discontinuity encountered at r=1.31000173e+00 (|T^5| = 2.31292749e+00) ==> Suspected discontinuity encountered at r=1.32000173e+00 (|T^5| = 2.00259728e+00) ==> Suspected discontinuity encountered at r=1.33000173e+00 (|T^5| = 1.73576154e+00) ==> Suspected discontinuity encountered at r=1.34000173e+00 (|T^5| = 1.50609731e+00) ==> Suspected discontinuity encountered at r=1.35000173e+00 (|T^5| = 1.30820490e+00) ==> Suspected discontinuity encountered at r=1.36000173e+00 (|T^5| = 1.13747061e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CmN.dat") ==> Suspected discontinuity encountered at r=1.22000173e+00 (|T^5| = 1.38278657e+02) ==> Suspected discontinuity encountered at r=1.23000173e+00 (|T^5| = 1.17429446e+02) ==> Suspected discontinuity encountered at r=1.24000173e+00 (|T^5| = 1.00039652e+02) ==> Suspected discontinuity encountered at r=1.25000173e+00 (|T^5| = 8.51405890e+01) ==> Suspected discontinuity encountered at r=1.26000173e+00 (|T^5| = 7.26925557e+01) ==> Suspected discontinuity encountered at r=1.27000173e+00 (|T^5| = 6.20459517e+01) ==> Suspected discontinuity encountered at r=1.28000173e+00 (|T^5| = 5.31359031e+01) ==> Suspected discontinuity encountered at r=1.29000173e+00 (|T^5| = 4.53973017e+01) ==> Suspected discontinuity encountered at r=1.30000173e+00 (|T^5| = 3.90386473e+01) ==> Suspected discontinuity encountered at r=1.31000173e+00 (|T^5| = 3.33864048e+01) ==> Suspected discontinuity encountered at r=1.32000173e+00 (|T^5| = 2.87899103e+01) ==> Suspected discontinuity encountered at r=1.33000173e+00 (|T^5| = 2.47111822e+01) ==> Suspected discontinuity encountered at r=1.34000173e+00 (|T^5| = 2.12854641e+01) ==> Suspected discontinuity encountered at r=1.35000173e+00 (|T^5| = 1.83836395e+01) ==> Suspected discontinuity encountered at r=1.36000173e+00 (|T^5| = 1.58287920e+01) ==> Suspected discontinuity encountered at r=1.37000173e+00 (|T^5| = 1.37049353e+01) ==> Suspected discontinuity encountered at r=1.38000173e+00 (|T^5| = 1.18487905e+01) ==> Suspected discontinuity encountered at r=1.39000173e+00 (|T^5| = 1.02431165e+01) ==> Suspected discontinuity encountered at r=1.40000173e+00 (|T^5| = 8.90638951e+00) ==> Suspected discontinuity encountered at r=1.41000173e+00 (|T^5| = 7.69842639e+00) ==> Suspected discontinuity encountered at r=1.42000173e+00 (|T^5| = 6.71297277e+00) ==> Suspected discontinuity encountered at r=1.43000173e+00 (|T^5| = 5.81029322e+00) ==> Suspected discontinuity encountered at r=1.44000173e+00 (|T^5| = 5.08481336e+00) ==> Suspected discontinuity encountered at r=1.45000173e+00 (|T^5| = 4.40006365e+00) ==> Suspected discontinuity encountered at r=1.46000173e+00 (|T^5| = 3.85492217e+00) ==> Suspected discontinuity encountered at r=1.47000173e+00 (|T^5| = 3.36211498e+00) ==> Suspected discontinuity encountered at r=1.48000173e+00 (|T^5| = 2.92914882e+00) ==> Suspected discontinuity encountered at r=1.49000173e+00 (|T^5| = 2.56833617e+00) ==> Suspected discontinuity encountered at r=1.50000173e+00 (|T^5| = 2.24109562e+00) ==> Suspected discontinuity encountered at r=1.51000173e+00 (|T^5| = 1.97089683e+00) ==> Suspected discontinuity encountered at r=1.52000173e+00 (|T^5| = 1.71969441e+00) ==> Suspected discontinuity encountered at r=1.53000173e+00 (|T^5| = 1.51265979e+00) ==> Suspected discontinuity encountered at r=1.54000173e+00 (|T^5| = 1.32854549e+00) ==> Suspected discontinuity encountered at r=1.55000173e+00 (|T^5| = 1.16588394e+00) ==> Suspected discontinuity encountered at r=1.56000173e+00 (|T^5| = 1.02721940e+00) ==> Suspected discontinuity encountered at r=8.52000173e+00 (|T^5| = 4.92939667e+01) ----------------------------------------------------------------------------------------------------- DIMER Cm--Na ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.34999921e+00 -1.17874478e+00 33 67 none Cutoff separation: 1.19380500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 5.78825248e-04 ** NO ** 2nd-Deriv -3.39266564e-04 ** NO ** 3rd-Deriv 2.27120425e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.67500,11.93805] at 1027 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CmNa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CmNa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CmNa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CmNa.dat") ==> Suspected discontinuity encountered at r=1.69499961e+00 (|T^5| = 2.93617842e+00) ==> Suspected discontinuity encountered at r=1.70499961e+00 (|T^5| = 2.66882971e+00) ==> Suspected discontinuity encountered at r=1.71499961e+00 (|T^5| = 2.30074607e+00) ==> Suspected discontinuity encountered at r=1.72499961e+00 (|T^5| = 2.07703657e+00) ==> Suspected discontinuity encountered at r=1.73499961e+00 (|T^5| = 1.87379355e+00) ==> Suspected discontinuity encountered at r=1.74499961e+00 (|T^5| = 1.63789299e+00) ==> Suspected discontinuity encountered at r=1.75499961e+00 (|T^5| = 1.48577326e+00) ==> Suspected discontinuity encountered at r=1.76499961e+00 (|T^5| = 1.30757174e+00) ==> Suspected discontinuity encountered at r=1.77499961e+00 (|T^5| = 1.19110083e+00) ==> Suspected discontinuity encountered at r=1.78499961e+00 (|T^5| = 1.03504082e+00) ==> Suspected discontinuity encountered at r=1.19049996e+01 (|T^5| = 7.22401370e+00) ----------------------------------------------------------------------------------------------------- DIMER Cm--Nb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.33000255e+00 -3.15503445e+00 33 66 none Cutoff separation: 1.18668000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.55858113e-03 ** NO ** 2nd-Deriv -9.19003242e-04 ** NO ** 3rd-Deriv 6.18963280e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.66500,11.86680] at 1021 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CmNb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CmNb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CmNb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CmNb.dat") ==> Suspected discontinuity encountered at r=1.68500127e+00 (|T^5| = 8.26092435e+00) ==> Suspected discontinuity encountered at r=1.69500127e+00 (|T^5| = 7.35886022e+00) ==> Suspected discontinuity encountered at r=1.70500127e+00 (|T^5| = 6.62192208e+00) ==> Suspected discontinuity encountered at r=1.71500127e+00 (|T^5| = 5.72039872e+00) ==> Suspected discontinuity encountered at r=1.72500127e+00 (|T^5| = 5.23219333e+00) ==> Suspected discontinuity encountered at r=1.73500127e+00 (|T^5| = 4.57551697e+00) ==> Suspected discontinuity encountered at r=1.74500127e+00 (|T^5| = 4.16699299e+00) ==> Suspected discontinuity encountered at r=1.75500127e+00 (|T^5| = 3.64498245e+00) ==> Suspected discontinuity encountered at r=1.76500127e+00 (|T^5| = 3.28949034e+00) ==> Suspected discontinuity encountered at r=1.77500127e+00 (|T^5| = 2.93874208e+00) ==> Suspected discontinuity encountered at r=1.78500127e+00 (|T^5| = 2.60882186e+00) ==> Suspected discontinuity encountered at r=1.79500127e+00 (|T^5| = 2.35010048e+00) ==> Suspected discontinuity encountered at r=1.80500127e+00 (|T^5| = 2.10026077e+00) ==> Suspected discontinuity encountered at r=1.81500127e+00 (|T^5| = 1.86520828e+00) ==> Suspected discontinuity encountered at r=1.82500127e+00 (|T^5| = 1.70216405e+00) ==> Suspected discontinuity encountered at r=1.83500127e+00 (|T^5| = 1.49724263e+00) ==> Suspected discontinuity encountered at r=1.84500127e+00 (|T^5| = 1.35616410e+00) ==> Suspected discontinuity encountered at r=1.85500127e+00 (|T^5| = 1.22393392e+00) ==> Suspected discontinuity encountered at r=1.86500127e+00 (|T^5| = 1.07892161e+00) ==> Suspected discontinuity encountered at r=1.18350013e+01 (|T^5| = 2.01899565e+01) ----------------------------------------------------------------------------------------------------- DIMER Cm--Nd ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.69999971e+00 -1.24326438e+00 34 68 none Cutoff separation: 1.31853500e+01 -1.46113070e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.46113070e-12 yes 1st-Deriv 5.52745665e-04 ** NO ** 2nd-Deriv -2.93325510e-04 ** NO ** 3rd-Deriv 1.77849407e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.85000,13.18535] at 1134 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CmNd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CmNd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CmNd.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CmNd.dat") ==> Suspected discontinuity encountered at r=1.86999986e+00 (|T^5| = 1.45546168e+00) ==> Suspected discontinuity encountered at r=1.87999986e+00 (|T^5| = 1.30015666e+00) ==> Suspected discontinuity encountered at r=1.88999986e+00 (|T^5| = 1.16438335e+00) ==> Suspected discontinuity encountered at r=1.89999986e+00 (|T^5| = 1.04843776e+00) ----------------------------------------------------------------------------------------------------- DIMER Cm--Ne ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.26999990e+00 -8.29344605e-02 31 62 none Cutoff separation: 8.08938500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 6.01000317e-05 ** NO ** 2nd-Deriv -5.19890188e-05 ** NO ** 3rd-Deriv 5.13558993e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.13500,8.08939] at 696 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CmNe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CmNe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CmNe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CmNe.dat") ==> Suspected discontinuity encountered at r=1.15499995e+00 (|T^5| = 4.08033749e+00) ==> Suspected discontinuity encountered at r=1.16499995e+00 (|T^5| = 3.43595147e+00) ==> Suspected discontinuity encountered at r=1.17499995e+00 (|T^5| = 2.89771014e+00) ==> Suspected discontinuity encountered at r=1.18499995e+00 (|T^5| = 2.44789605e+00) ==> Suspected discontinuity encountered at r=1.19499995e+00 (|T^5| = 2.06972691e+00) ==> Suspected discontinuity encountered at r=1.20499995e+00 (|T^5| = 1.75302380e+00) ==> Suspected discontinuity encountered at r=1.21499995e+00 (|T^5| = 1.48742809e+00) ==> Suspected discontinuity encountered at r=1.22499995e+00 (|T^5| = 1.26227147e+00) ==> Suspected discontinuity encountered at r=1.23499995e+00 (|T^5| = 1.07413586e+00) ----------------------------------------------------------------------------------------------------- DIMER Cm--Nh ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.04999878e+00 -9.89698901e-01 34 68 none Cutoff separation: 1.08689900e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 5.33789241e-04 ** NO ** 2nd-Deriv -3.43680919e-04 ** NO ** 3rd-Deriv 2.52614776e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.52500,10.86899] at 935 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CmNh.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CmNh.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CmNh.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CmNh.dat") ==> Suspected discontinuity encountered at r=1.54499939e+00 (|T^5| = 5.07816937e+00) ==> Suspected discontinuity encountered at r=1.55499939e+00 (|T^5| = 4.50935816e+00) ==> Suspected discontinuity encountered at r=1.56499939e+00 (|T^5| = 3.93773671e+00) ==> Suspected discontinuity encountered at r=1.57499939e+00 (|T^5| = 3.47578101e+00) ==> Suspected discontinuity encountered at r=1.58499939e+00 (|T^5| = 3.08247178e+00) ==> Suspected discontinuity encountered at r=1.59499939e+00 (|T^5| = 2.68757933e+00) ==> Suspected discontinuity encountered at r=1.60499939e+00 (|T^5| = 2.39559992e+00) ==> Suspected discontinuity encountered at r=1.61499939e+00 (|T^5| = 2.11020553e+00) ==> Suspected discontinuity encountered at r=1.62499939e+00 (|T^5| = 1.85964554e+00) ==> Suspected discontinuity encountered at r=1.63499939e+00 (|T^5| = 1.65544083e+00) ==> Suspected discontinuity encountered at r=1.64499939e+00 (|T^5| = 1.45925980e+00) ==> Suspected discontinuity encountered at r=1.65499939e+00 (|T^5| = 1.29138482e+00) ==> Suspected discontinuity encountered at r=1.66499939e+00 (|T^5| = 1.15436364e+00) ==> Suspected discontinuity encountered at r=1.67499939e+00 (|T^5| = 1.01262459e+00) ----------------------------------------------------------------------------------------------------- DIMER Cm--Ni ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.93000197e+00 -1.97854335e+00 34 68 none Cutoff separation: 1.04413600e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.11082754e-03 ** NO ** 2nd-Deriv -7.44494931e-04 ** NO ** 3rd-Deriv 5.69653675e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.46500,10.44136] at 898 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CmNi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CmNi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CmNi.dat") ==> Suspected discontinuity encountered at r=1.48500099e+00 (|T^5| = 1.08858664e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CmNi.dat") ==> Suspected discontinuity encountered at r=1.48500099e+00 (|T^5| = 1.39164143e+01) ==> Suspected discontinuity encountered at r=1.49500099e+00 (|T^5| = 1.21544487e+01) ==> Suspected discontinuity encountered at r=1.50500099e+00 (|T^5| = 1.06211429e+01) ==> Suspected discontinuity encountered at r=1.51500099e+00 (|T^5| = 9.33012464e+00) ==> Suspected discontinuity encountered at r=1.52500099e+00 (|T^5| = 8.17546262e+00) ==> Suspected discontinuity encountered at r=1.53500099e+00 (|T^5| = 7.17646544e+00) ==> Suspected discontinuity encountered at r=1.54500099e+00 (|T^5| = 6.29319282e+00) ==> Suspected discontinuity encountered at r=1.55500099e+00 (|T^5| = 5.55833389e+00) ==> Suspected discontinuity encountered at r=1.56500099e+00 (|T^5| = 4.86631800e+00) ==> Suspected discontinuity encountered at r=1.57500099e+00 (|T^5| = 4.29915131e+00) ==> Suspected discontinuity encountered at r=1.58500099e+00 (|T^5| = 3.78523833e+00) ==> Suspected discontinuity encountered at r=1.59500099e+00 (|T^5| = 3.34011060e+00) ==> Suspected discontinuity encountered at r=1.60500099e+00 (|T^5| = 2.94509209e+00) ==> Suspected discontinuity encountered at r=1.61500099e+00 (|T^5| = 2.61047434e+00) ==> Suspected discontinuity encountered at r=1.62500099e+00 (|T^5| = 2.29534910e+00) ==> Suspected discontinuity encountered at r=1.63500099e+00 (|T^5| = 2.04188749e+00) ==> Suspected discontinuity encountered at r=1.64500099e+00 (|T^5| = 1.80437956e+00) ==> Suspected discontinuity encountered at r=1.65500099e+00 (|T^5| = 1.59514763e+00) ==> Suspected discontinuity encountered at r=1.66500099e+00 (|T^5| = 1.41873897e+00) ==> Suspected discontinuity encountered at r=1.67500099e+00 (|T^5| = 1.26044430e+00) ==> Suspected discontinuity encountered at r=1.68500099e+00 (|T^5| = 1.11289797e+00) ----------------------------------------------------------------------------------------------------- DIMER Cm--No ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.44999936e+00 -4.70456611e-01 33 66 none Cutoff separation: 1.22944500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.24317487e-04 ** NO ** 2nd-Deriv -1.27667632e-04 ** NO ** 3rd-Deriv 8.29882471e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.72500,12.29445] at 1057 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CmNo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CmNo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CmNo.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CmNo.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Cm--Np ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.59000404e+00 -2.34555022e+00 33 66 none Cutoff separation: 1.27933500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.07477495e-03 ** NO ** 2nd-Deriv -5.87851179e-04 ** NO ** 3rd-Deriv 3.67196363e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.79500,12.79335] at 1100 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CmNp.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CmNp.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CmNp.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CmNp.dat") ==> Suspected discontinuity encountered at r=1.81500202e+00 (|T^5| = 3.41621962e+00) ==> Suspected discontinuity encountered at r=1.82500202e+00 (|T^5| = 3.10038549e+00) ==> Suspected discontinuity encountered at r=1.83500202e+00 (|T^5| = 2.76617523e+00) ==> Suspected discontinuity encountered at r=1.84500202e+00 (|T^5| = 2.46808734e+00) ==> Suspected discontinuity encountered at r=1.85500202e+00 (|T^5| = 2.26023839e+00) ==> Suspected discontinuity encountered at r=1.86500202e+00 (|T^5| = 1.97572499e+00) ==> Suspected discontinuity encountered at r=1.87500202e+00 (|T^5| = 1.80577749e+00) ==> Suspected discontinuity encountered at r=1.88500202e+00 (|T^5| = 1.62872276e+00) ==> Suspected discontinuity encountered at r=1.89500202e+00 (|T^5| = 1.43937609e+00) ==> Suspected discontinuity encountered at r=1.90500202e+00 (|T^5| = 1.32513434e+00) ==> Suspected discontinuity encountered at r=1.91500202e+00 (|T^5| = 1.17981775e+00) ==> Suspected discontinuity encountered at r=1.92500202e+00 (|T^5| = 1.05272440e+00) ----------------------------------------------------------------------------------------------------- DIMER Cm--O ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.35000338e+00 -3.10935562e+00 32 64 none Cutoff separation: 8.37447500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.17656413e-03 ** NO ** 2nd-Deriv -1.81859558e-03 ** NO ** 3rd-Deriv 1.73575535e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.17500,8.37448] at 720 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CmO.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CmO.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CmO.dat") ==> Suspected discontinuity encountered at r=1.19500169e+00 (|T^5| = 7.42186057e+00) ==> Suspected discontinuity encountered at r=1.20500169e+00 (|T^5| = 6.33828192e+00) ==> Suspected discontinuity encountered at r=1.21500169e+00 (|T^5| = 5.42002545e+00) ==> Suspected discontinuity encountered at r=1.22500169e+00 (|T^5| = 4.64066367e+00) ==> Suspected discontinuity encountered at r=1.23500169e+00 (|T^5| = 3.97840055e+00) ==> Suspected discontinuity encountered at r=1.24500169e+00 (|T^5| = 3.41482610e+00) ==> Suspected discontinuity encountered at r=1.25500169e+00 (|T^5| = 2.93470202e+00) ==> Suspected discontinuity encountered at r=1.26500169e+00 (|T^5| = 2.52504651e+00) ==> Suspected discontinuity encountered at r=1.27500169e+00 (|T^5| = 2.17518906e+00) ==> Suspected discontinuity encountered at r=1.28500169e+00 (|T^5| = 1.87593423e+00) ==> Suspected discontinuity encountered at r=1.29500169e+00 (|T^5| = 1.61972609e+00) ==> Suspected discontinuity encountered at r=1.30500169e+00 (|T^5| = 1.40007054e+00) ==> Suspected discontinuity encountered at r=1.31500169e+00 (|T^5| = 1.21154487e+00) ==> Suspected discontinuity encountered at r=1.32500169e+00 (|T^5| = 1.04954264e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CmO.dat") ==> Suspected discontinuity encountered at r=1.19500169e+00 (|T^5| = 1.17550331e+02) ==> Suspected discontinuity encountered at r=1.20500169e+00 (|T^5| = 9.96742226e+01) ==> Suspected discontinuity encountered at r=1.21500169e+00 (|T^5| = 8.44475462e+01) ==> Suspected discontinuity encountered at r=1.22500169e+00 (|T^5| = 7.17734483e+01) ==> Suspected discontinuity encountered at r=1.23500169e+00 (|T^5| = 6.09910085e+01) ==> Suspected discontinuity encountered at r=1.24500169e+00 (|T^5| = 5.19795919e+01) ==> Suspected discontinuity encountered at r=1.25500169e+00 (|T^5| = 4.42713412e+01) ==> Suspected discontinuity encountered at r=1.26500169e+00 (|T^5| = 3.78260016e+01) ==> Suspected discontinuity encountered at r=1.27500169e+00 (|T^5| = 3.23087182e+01) ==> Suspected discontinuity encountered at r=1.28500169e+00 (|T^5| = 2.76649444e+01) ==> Suspected discontinuity encountered at r=1.29500169e+00 (|T^5| = 2.36942225e+01) ==> Suspected discontinuity encountered at r=1.30500169e+00 (|T^5| = 2.03170582e+01) ==> Suspected discontinuity encountered at r=1.31500169e+00 (|T^5| = 1.74714664e+01) ==> Suspected discontinuity encountered at r=1.32500169e+00 (|T^5| = 1.49937030e+01) ==> Suspected discontinuity encountered at r=1.33500169e+00 (|T^5| = 1.29298863e+01) ==> Suspected discontinuity encountered at r=1.34500169e+00 (|T^5| = 1.11268425e+01) ==> Suspected discontinuity encountered at r=1.35500169e+00 (|T^5| = 9.60564151e+00) ==> Suspected discontinuity encountered at r=1.36500169e+00 (|T^5| = 8.29224768e+00) ==> Suspected discontinuity encountered at r=1.37500169e+00 (|T^5| = 7.16954621e+00) ==> Suspected discontinuity encountered at r=1.38500169e+00 (|T^5| = 6.21031814e+00) ==> Suspected discontinuity encountered at r=1.39500169e+00 (|T^5| = 5.36880725e+00) ==> Suspected discontinuity encountered at r=1.40500169e+00 (|T^5| = 4.66409897e+00) ==> Suspected discontinuity encountered at r=1.41500169e+00 (|T^5| = 4.04948875e+00) ==> Suspected discontinuity encountered at r=1.42500169e+00 (|T^5| = 3.51167764e+00) ==> Suspected discontinuity encountered at r=1.43500169e+00 (|T^5| = 3.06303420e+00) ==> Suspected discontinuity encountered at r=1.44500169e+00 (|T^5| = 2.65985093e+00) ==> Suspected discontinuity encountered at r=1.45500169e+00 (|T^5| = 2.32105596e+00) ==> Suspected discontinuity encountered at r=1.46500169e+00 (|T^5| = 2.02624838e+00) ==> Suspected discontinuity encountered at r=1.47500169e+00 (|T^5| = 1.76330478e+00) ==> Suspected discontinuity encountered at r=1.48500169e+00 (|T^5| = 1.54860442e+00) ==> Suspected discontinuity encountered at r=1.49500169e+00 (|T^5| = 1.34696363e+00) ==> Suspected discontinuity encountered at r=1.50500169e+00 (|T^5| = 1.18516510e+00) ==> Suspected discontinuity encountered at r=1.51500169e+00 (|T^5| = 1.03464604e+00) ----------------------------------------------------------------------------------------------------- DIMER Cm--Og ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.26000020e+00 -1.91026587e-01 33 66 none Cutoff separation: 1.16173500e+01 -5.03295647e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -5.03295647e-13 yes 1st-Deriv 9.63925379e-05 ** NO ** 2nd-Deriv -5.80567195e-05 ** NO ** 3rd-Deriv 3.99521044e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.63000,11.61735] at 999 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CmOg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CmOg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CmOg.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CmOg.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Cm--Os ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.13000225e+00 -2.83527321e+00 33 66 none Cutoff separation: 1.11541000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.49009603e-03 ** NO ** 2nd-Deriv -9.34787009e-04 ** NO ** 3rd-Deriv 6.69751166e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.56500,11.15410] at 959 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CmOs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CmOs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CmOs.dat") ==> Suspected discontinuity encountered at r=1.58500113e+00 (|T^5| = 1.00237018e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CmOs.dat") ==> Suspected discontinuity encountered at r=1.58500113e+00 (|T^5| = 1.19969867e+01) ==> Suspected discontinuity encountered at r=1.59500113e+00 (|T^5| = 1.05920319e+01) ==> Suspected discontinuity encountered at r=1.60500113e+00 (|T^5| = 9.30779065e+00) ==> Suspected discontinuity encountered at r=1.61500113e+00 (|T^5| = 8.25061778e+00) ==> Suspected discontinuity encountered at r=1.62500113e+00 (|T^5| = 7.30134934e+00) ==> Suspected discontinuity encountered at r=1.63500113e+00 (|T^5| = 6.44748606e+00) ==> Suspected discontinuity encountered at r=1.64500113e+00 (|T^5| = 5.70018107e+00) ==> Suspected discontinuity encountered at r=1.65500113e+00 (|T^5| = 5.06845491e+00) ==> Suspected discontinuity encountered at r=1.66500113e+00 (|T^5| = 4.49268632e+00) ==> Suspected discontinuity encountered at r=1.67500113e+00 (|T^5| = 3.97449897e+00) ==> Suspected discontinuity encountered at r=1.68500113e+00 (|T^5| = 3.54018666e+00) ==> Suspected discontinuity encountered at r=1.69500113e+00 (|T^5| = 3.12408747e+00) ==> Suspected discontinuity encountered at r=1.70500113e+00 (|T^5| = 2.84205350e+00) ==> Suspected discontinuity encountered at r=1.71500113e+00 (|T^5| = 2.46046690e+00) ==> Suspected discontinuity encountered at r=1.72500113e+00 (|T^5| = 2.19475670e+00) ==> Suspected discontinuity encountered at r=1.73500113e+00 (|T^5| = 1.99261695e+00) ==> Suspected discontinuity encountered at r=1.74500113e+00 (|T^5| = 1.75813910e+00) ==> Suspected discontinuity encountered at r=1.75500113e+00 (|T^5| = 1.56557364e+00) ==> Suspected discontinuity encountered at r=1.76500113e+00 (|T^5| = 1.40877104e+00) ==> Suspected discontinuity encountered at r=1.77500113e+00 (|T^5| = 1.24531508e+00) ==> Suspected discontinuity encountered at r=1.78500113e+00 (|T^5| = 1.12491678e+00) ----------------------------------------------------------------------------------------------------- DIMER Cm--P ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.75999948e+00 -3.08011381e+00 32 64 none Cutoff separation: 9.83554499e+00 -1.35649790e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.35649790e-11 yes 1st-Deriv 1.83579893e-03 ** NO ** 2nd-Deriv -1.30599897e-03 ** NO ** 3rd-Deriv 1.06154561e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.38000,9.83554] at 846 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CmP.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CmP.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CmP.dat") ==> Suspected discontinuity encountered at r=1.39999974e+00 (|T^5| = 2.52612335e+00) ==> Suspected discontinuity encountered at r=1.40999974e+00 (|T^5| = 2.20748461e+00) ==> Suspected discontinuity encountered at r=1.41999974e+00 (|T^5| = 1.93082330e+00) ==> Suspected discontinuity encountered at r=1.42999974e+00 (|T^5| = 1.69042596e+00) ==> Suspected discontinuity encountered at r=1.43999974e+00 (|T^5| = 1.48134859e+00) ==> Suspected discontinuity encountered at r=1.44999974e+00 (|T^5| = 1.29929382e+00) ==> Suspected discontinuity encountered at r=1.45999974e+00 (|T^5| = 1.14061913e+00) ==> Suspected discontinuity encountered at r=1.46999974e+00 (|T^5| = 1.00224224e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CmP.dat") ==> Suspected discontinuity encountered at r=1.39999974e+00 (|T^5| = 3.41968583e+01) ==> Suspected discontinuity encountered at r=1.40999974e+00 (|T^5| = 2.96566475e+01) ==> Suspected discontinuity encountered at r=1.41999974e+00 (|T^5| = 2.57495368e+01) ==> Suspected discontinuity encountered at r=1.42999974e+00 (|T^5| = 2.24204081e+01) ==> Suspected discontinuity encountered at r=1.43999974e+00 (|T^5| = 1.94786039e+01) ==> Suspected discontinuity encountered at r=1.44999974e+00 (|T^5| = 1.69820593e+01) ==> Suspected discontinuity encountered at r=1.45999974e+00 (|T^5| = 1.48159540e+01) ==> Suspected discontinuity encountered at r=1.46999974e+00 (|T^5| = 1.28949629e+01) ==> Suspected discontinuity encountered at r=1.47999974e+00 (|T^5| = 1.13085282e+01) ==> Suspected discontinuity encountered at r=1.48999974e+00 (|T^5| = 9.86184051e+00) ==> Suspected discontinuity encountered at r=1.49999974e+00 (|T^5| = 8.62532037e+00) ==> Suspected discontinuity encountered at r=1.50999974e+00 (|T^5| = 7.57766997e+00) ==> Suspected discontinuity encountered at r=1.51999974e+00 (|T^5| = 6.62406010e+00) ==> Suspected discontinuity encountered at r=1.52999974e+00 (|T^5| = 5.80775705e+00) ==> Suspected discontinuity encountered at r=1.53999974e+00 (|T^5| = 5.12683646e+00) ==> Suspected discontinuity encountered at r=1.54999974e+00 (|T^5| = 4.47066458e+00) ==> Suspected discontinuity encountered at r=1.55999974e+00 (|T^5| = 3.96331810e+00) ==> Suspected discontinuity encountered at r=1.56999974e+00 (|T^5| = 3.46686568e+00) ==> Suspected discontinuity encountered at r=1.57999974e+00 (|T^5| = 3.07041198e+00) ==> Suspected discontinuity encountered at r=1.58999974e+00 (|T^5| = 2.69182708e+00) ==> Suspected discontinuity encountered at r=1.59999974e+00 (|T^5| = 2.39023153e+00) ==> Suspected discontinuity encountered at r=1.60999974e+00 (|T^5| = 2.09993250e+00) ==> Suspected discontinuity encountered at r=1.61999974e+00 (|T^5| = 1.86195850e+00) ==> Suspected discontinuity encountered at r=1.62999974e+00 (|T^5| = 1.64571366e+00) ==> Suspected discontinuity encountered at r=1.63999974e+00 (|T^5| = 1.45122109e+00) ==> Suspected discontinuity encountered at r=1.64999974e+00 (|T^5| = 1.29315135e+00) ==> Suspected discontinuity encountered at r=1.65999974e+00 (|T^5| = 1.14554431e+00) ==> Suspected discontinuity encountered at r=1.66999974e+00 (|T^5| = 1.00806805e+00) ----------------------------------------------------------------------------------------------------- DIMER Cm--Pa ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.68999858e+00 -1.48512805e+00 34 68 none Cutoff separation: 1.31497000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 6.62069262e-04 ** NO ** 2nd-Deriv -3.52298184e-04 ** NO ** 3rd-Deriv 2.14117792e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.84500,13.14970] at 1131 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CmPa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CmPa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CmPa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CmPa.dat") ==> Suspected discontinuity encountered at r=1.86499929e+00 (|T^5| = 1.74467937e+00) ==> Suspected discontinuity encountered at r=1.87499929e+00 (|T^5| = 1.59313384e+00) ==> Suspected discontinuity encountered at r=1.88499929e+00 (|T^5| = 1.43792118e+00) ==> Suspected discontinuity encountered at r=1.89499929e+00 (|T^5| = 1.26315926e+00) ==> Suspected discontinuity encountered at r=1.90499929e+00 (|T^5| = 1.16843516e+00) ==> Suspected discontinuity encountered at r=1.91499929e+00 (|T^5| = 1.02905466e+00) ----------------------------------------------------------------------------------------------------- DIMER Cm--Pb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.14999892e+00 -1.27278408e+00 33 66 none Cutoff separation: 1.12253500e+01 -2.54937868e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.54937868e-12 yes 1st-Deriv 6.64677965e-04 ** NO ** 2nd-Deriv -4.14312028e-04 ** NO ** 3rd-Deriv 2.95067852e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.57500,11.22535] at 966 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CmPb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CmPb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CmPb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CmPb.dat") ==> Suspected discontinuity encountered at r=1.59499946e+00 (|T^5| = 5.15650948e+00) ==> Suspected discontinuity encountered at r=1.60499946e+00 (|T^5| = 4.51001736e+00) ==> Suspected discontinuity encountered at r=1.61499946e+00 (|T^5| = 3.98353341e+00) ==> Suspected discontinuity encountered at r=1.62499946e+00 (|T^5| = 3.55676599e+00) ==> Suspected discontinuity encountered at r=1.63499946e+00 (|T^5| = 3.10642484e+00) ==> Suspected discontinuity encountered at r=1.64499946e+00 (|T^5| = 2.77500708e+00) ==> Suspected discontinuity encountered at r=1.65499946e+00 (|T^5| = 2.45419310e+00) ==> Suspected discontinuity encountered at r=1.66499946e+00 (|T^5| = 2.16749072e+00) ==> Suspected discontinuity encountered at r=1.67499946e+00 (|T^5| = 1.94252253e+00) ==> Suspected discontinuity encountered at r=1.68499946e+00 (|T^5| = 1.69612704e+00) ==> Suspected discontinuity encountered at r=1.69499946e+00 (|T^5| = 1.53425939e+00) ==> Suspected discontinuity encountered at r=1.70499946e+00 (|T^5| = 1.36013667e+00) ==> Suspected discontinuity encountered at r=1.71499946e+00 (|T^5| = 1.19949206e+00) ==> Suspected discontinuity encountered at r=1.72499946e+00 (|T^5| = 1.06660758e+00) ==> Suspected discontinuity encountered at r=1.11949995e+01 (|T^5| = 1.76912333e+00) ----------------------------------------------------------------------------------------------------- DIMER Cm--Pd ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.08000219e+00 -1.60795970e+00 34 68 none Cutoff separation: 1.09758950e+01 -1.54560479e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.54560479e-12 yes 1st-Deriv 8.58805974e-04 ** NO ** 2nd-Deriv -5.47483788e-04 ** NO ** 3rd-Deriv 3.98772824e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.54000,10.97589] at 944 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CmPd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CmPd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CmPd.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CmPd.dat") ==> Suspected discontinuity encountered at r=1.56000109e+00 (|T^5| = 7.64837267e+00) ==> Suspected discontinuity encountered at r=1.57000109e+00 (|T^5| = 6.81385041e+00) ==> Suspected discontinuity encountered at r=1.58000109e+00 (|T^5| = 5.93976026e+00) ==> Suspected discontinuity encountered at r=1.59000109e+00 (|T^5| = 5.27304820e+00) ==> Suspected discontinuity encountered at r=1.60000109e+00 (|T^5| = 4.64389638e+00) ==> Suspected discontinuity encountered at r=1.61000109e+00 (|T^5| = 4.09267296e+00) ==> Suspected discontinuity encountered at r=1.62000109e+00 (|T^5| = 3.62872001e+00) ==> Suspected discontinuity encountered at r=1.63000109e+00 (|T^5| = 3.20780439e+00) ==> Suspected discontinuity encountered at r=1.64000109e+00 (|T^5| = 2.83157988e+00) ==> Suspected discontinuity encountered at r=1.65000109e+00 (|T^5| = 2.51254226e+00) ==> Suspected discontinuity encountered at r=1.66000109e+00 (|T^5| = 2.23575556e+00) ==> Suspected discontinuity encountered at r=1.67000109e+00 (|T^5| = 1.96469692e+00) ==> Suspected discontinuity encountered at r=1.68000109e+00 (|T^5| = 1.76109474e+00) ==> Suspected discontinuity encountered at r=1.69000109e+00 (|T^5| = 1.55773884e+00) ==> Suspected discontinuity encountered at r=1.70000109e+00 (|T^5| = 1.37277481e+00) ==> Suspected discontinuity encountered at r=1.71000109e+00 (|T^5| = 1.26919468e+00) ==> Suspected discontinuity encountered at r=1.72000109e+00 (|T^5| = 1.05421021e+00) ----------------------------------------------------------------------------------------------------- DIMER Cm--Pm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.68000305e+00 -2.47242700e+00 34 68 none Cutoff separation: 1.31140500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.10521815e-03 ** NO ** 2nd-Deriv -5.89698629e-04 ** NO ** 3rd-Deriv 3.59416432e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.84000,13.11405] at 1128 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CmPm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CmPm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CmPm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CmPm.dat") ==> Suspected discontinuity encountered at r=1.86000152e+00 (|T^5| = 2.96858227e+00) ==> Suspected discontinuity encountered at r=1.87000152e+00 (|T^5| = 2.71469026e+00) ==> Suspected discontinuity encountered at r=1.88000152e+00 (|T^5| = 2.39048472e+00) ==> Suspected discontinuity encountered at r=1.89000152e+00 (|T^5| = 2.21969385e+00) ==> Suspected discontinuity encountered at r=1.90000152e+00 (|T^5| = 1.92476367e+00) ==> Suspected discontinuity encountered at r=1.91000152e+00 (|T^5| = 1.78520853e+00) ==> Suspected discontinuity encountered at r=1.92000152e+00 (|T^5| = 1.58014812e+00) ==> Suspected discontinuity encountered at r=1.93000152e+00 (|T^5| = 1.44703783e+00) ==> Suspected discontinuity encountered at r=1.94000152e+00 (|T^5| = 1.28200515e+00) ==> Suspected discontinuity encountered at r=1.95000152e+00 (|T^5| = 1.16974514e+00) ==> Suspected discontinuity encountered at r=1.96000152e+00 (|T^5| = 1.06270398e+00) ==> Suspected discontinuity encountered at r=1.30800015e+01 (|T^5| = 2.22696712e+00) ----------------------------------------------------------------------------------------------------- DIMER Cm--Po ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.09000332e+00 -1.89271081e+00 34 68 none Cutoff separation: 1.10115350e+01 -3.13412165e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -3.13412165e-12 yes 1st-Deriv 1.00761878e-03 ** NO ** 2nd-Deriv -6.40272042e-04 ** NO ** 3rd-Deriv 4.64847944e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.54500,11.01153] at 947 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CmPo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CmPo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CmPo.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CmPo.dat") ==> Suspected discontinuity encountered at r=1.56500166e+00 (|T^5| = 8.83417876e+00) ==> Suspected discontinuity encountered at r=1.57500166e+00 (|T^5| = 7.79156369e+00) ==> Suspected discontinuity encountered at r=1.58500166e+00 (|T^5| = 6.84901672e+00) ==> Suspected discontinuity encountered at r=1.59500166e+00 (|T^5| = 6.04876566e+00) ==> Suspected discontinuity encountered at r=1.60500166e+00 (|T^5| = 5.33427700e+00) ==> Suspected discontinuity encountered at r=1.61500166e+00 (|T^5| = 4.72131593e+00) ==> Suspected discontinuity encountered at r=1.62500166e+00 (|T^5| = 4.17253269e+00) ==> Suspected discontinuity encountered at r=1.63500166e+00 (|T^5| = 3.68551717e+00) ==> Suspected discontinuity encountered at r=1.64500166e+00 (|T^5| = 3.26869319e+00) ==> Suspected discontinuity encountered at r=1.65500166e+00 (|T^5| = 2.89810537e+00) ==> Suspected discontinuity encountered at r=1.66500166e+00 (|T^5| = 2.55852284e+00) ==> Suspected discontinuity encountered at r=1.67500166e+00 (|T^5| = 2.29078099e+00) ==> Suspected discontinuity encountered at r=1.68500166e+00 (|T^5| = 2.01331891e+00) ==> Suspected discontinuity encountered at r=1.69500166e+00 (|T^5| = 1.78837680e+00) ==> Suspected discontinuity encountered at r=1.70500166e+00 (|T^5| = 1.63453658e+00) ==> Suspected discontinuity encountered at r=1.71500166e+00 (|T^5| = 1.39038417e+00) ==> Suspected discontinuity encountered at r=1.72500166e+00 (|T^5| = 1.27683103e+00) ==> Suspected discontinuity encountered at r=1.73500166e+00 (|T^5| = 1.12070094e+00) ==> Suspected discontinuity encountered at r=1.74500166e+00 (|T^5| = 1.01901584e+00) ----------------------------------------------------------------------------------------------------- DIMER Cm--Pr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.72000198e+00 -1.56546240e+00 35 70 none Cutoff separation: 1.32566000e+01 -3.66093267e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -3.66093267e-12 yes 1st-Deriv 6.92261153e-04 ** NO ** 2nd-Deriv -3.65387729e-04 ** NO ** 3rd-Deriv 2.20351519e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.86000,13.25660] at 1140 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CmPr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CmPr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CmPr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CmPr.dat") ==> Suspected discontinuity encountered at r=1.88000099e+00 (|T^5| = 1.76825654e+00) ==> Suspected discontinuity encountered at r=1.89000099e+00 (|T^5| = 1.55523182e+00) ==> Suspected discontinuity encountered at r=1.90000099e+00 (|T^5| = 1.41047085e+00) ==> Suspected discontinuity encountered at r=1.91000099e+00 (|T^5| = 1.28064930e+00) ==> Suspected discontinuity encountered at r=1.92000099e+00 (|T^5| = 1.14600541e+00) ==> Suspected discontinuity encountered at r=1.93000099e+00 (|T^5| = 1.03470438e+00) ----------------------------------------------------------------------------------------------------- DIMER Cm--Pt ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.04999877e+00 -2.43350883e+00 34 68 none Cutoff separation: 1.08689900e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.31250145e-03 ** NO ** 2nd-Deriv -8.44968556e-04 ** NO ** 3rd-Deriv 6.21306394e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.52500,10.86899] at 935 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CmPt.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CmPt.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CmPt.dat") ==> Suspected discontinuity encountered at r=1.54499939e+00 (|T^5| = 1.02342953e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CmPt.dat") ==> Suspected discontinuity encountered at r=1.54499939e+00 (|T^5| = 1.25693946e+01) ==> Suspected discontinuity encountered at r=1.55499939e+00 (|T^5| = 1.10317496e+01) ==> Suspected discontinuity encountered at r=1.56499939e+00 (|T^5| = 9.69938481e+00) ==> Suspected discontinuity encountered at r=1.57499939e+00 (|T^5| = 8.57366030e+00) ==> Suspected discontinuity encountered at r=1.58499939e+00 (|T^5| = 7.52631753e+00) ==> Suspected discontinuity encountered at r=1.59499939e+00 (|T^5| = 6.65596282e+00) ==> Suspected discontinuity encountered at r=1.60499939e+00 (|T^5| = 5.86376780e+00) ==> Suspected discontinuity encountered at r=1.61499939e+00 (|T^5| = 5.19592702e+00) ==> Suspected discontinuity encountered at r=1.62499939e+00 (|T^5| = 4.58072238e+00) ==> Suspected discontinuity encountered at r=1.63499939e+00 (|T^5| = 4.05466401e+00) ==> Suspected discontinuity encountered at r=1.64499939e+00 (|T^5| = 3.59892671e+00) ==> Suspected discontinuity encountered at r=1.65499939e+00 (|T^5| = 3.17542057e+00) ==> Suspected discontinuity encountered at r=1.66499939e+00 (|T^5| = 2.82966706e+00) ==> Suspected discontinuity encountered at r=1.67499939e+00 (|T^5| = 2.50323142e+00) ==> Suspected discontinuity encountered at r=1.68499939e+00 (|T^5| = 2.22345984e+00) ==> Suspected discontinuity encountered at r=1.69499939e+00 (|T^5| = 1.96387303e+00) ==> Suspected discontinuity encountered at r=1.70499939e+00 (|T^5| = 1.79278750e+00) ==> Suspected discontinuity encountered at r=1.71499939e+00 (|T^5| = 1.53884098e+00) ==> Suspected discontinuity encountered at r=1.72499939e+00 (|T^5| = 1.39094231e+00) ==> Suspected discontinuity encountered at r=1.73499939e+00 (|T^5| = 1.24493063e+00) ==> Suspected discontinuity encountered at r=1.74499939e+00 (|T^5| = 1.11037902e+00) ----------------------------------------------------------------------------------------------------- DIMER Cm--Pu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.56000063e+00 -9.40485576e-01 33 66 none Cutoff separation: 1.26864000e+01 -3.85935750e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -3.85935750e-13 yes 1st-Deriv 4.34587412e-04 ** NO ** 2nd-Deriv -2.39692745e-04 ** NO ** 3rd-Deriv 1.51046521e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.78000,12.68640] at 1091 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CmPu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CmPu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CmPu.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CmPu.dat") ==> Suspected discontinuity encountered at r=1.80000032e+00 (|T^5| = 1.46631378e+00) ==> Suspected discontinuity encountered at r=1.81000032e+00 (|T^5| = 1.32724883e+00) ==> Suspected discontinuity encountered at r=1.82000032e+00 (|T^5| = 1.17907531e+00) ==> Suspected discontinuity encountered at r=1.83000032e+00 (|T^5| = 1.05679346e+00) ----------------------------------------------------------------------------------------------------- DIMER Cm--Ra ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.90000000e+00 -1.79580527e+00 35 70 none Cutoff separation: 1.38980500e+01 -1.83637003e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.83637003e-12 yes 1st-Deriv 7.57466007e-04 ** NO ** 2nd-Deriv -3.81351473e-04 ** NO ** 3rd-Deriv 2.19364224e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.95000,13.89805] at 1195 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CmRa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CmRa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CmRa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CmRa.dat") ==> Suspected discontinuity encountered at r=1.97000000e+00 (|T^5| = 1.42407107e+00) ==> Suspected discontinuity encountered at r=1.98000000e+00 (|T^5| = 1.24668669e+00) ==> Suspected discontinuity encountered at r=1.99000000e+00 (|T^5| = 1.13543158e+00) ==> Suspected discontinuity encountered at r=2.00000000e+00 (|T^5| = 1.02191890e+00) ----------------------------------------------------------------------------------------------------- DIMER Cm--Rb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.88999887e+00 -9.39738529e-01 35 70 none Cutoff separation: 1.38624000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.97400180e-04 ** NO ** 2nd-Deriv -2.00594907e-04 ** NO ** 3rd-Deriv 1.15635991e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.94500,13.86240] at 1192 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CmRb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CmRb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CmRb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CmRb.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Cm--Re ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.19999899e+00 -2.89327409e+00 34 68 none Cutoff separation: 1.14035500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.48730974e-03 ** NO ** 2nd-Deriv -9.12601491e-04 ** NO ** 3rd-Deriv 6.39646748e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.60000,11.40355] at 981 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CmRe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CmRe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CmRe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CmRe.dat") ==> Suspected discontinuity encountered at r=1.61999949e+00 (|T^5| = 1.03483102e+01) ==> Suspected discontinuity encountered at r=1.62999949e+00 (|T^5| = 9.08762417e+00) ==> Suspected discontinuity encountered at r=1.63999949e+00 (|T^5| = 8.13027886e+00) ==> Suspected discontinuity encountered at r=1.64999949e+00 (|T^5| = 7.09311313e+00) ==> Suspected discontinuity encountered at r=1.65999949e+00 (|T^5| = 6.38937514e+00) ==> Suspected discontinuity encountered at r=1.66999949e+00 (|T^5| = 5.60757459e+00) ==> Suspected discontinuity encountered at r=1.67999949e+00 (|T^5| = 4.98279658e+00) ==> Suspected discontinuity encountered at r=1.68999949e+00 (|T^5| = 4.44895290e+00) ==> Suspected discontinuity encountered at r=1.69999949e+00 (|T^5| = 3.92692688e+00) ==> Suspected discontinuity encountered at r=1.70999949e+00 (|T^5| = 3.57903854e+00) ==> Suspected discontinuity encountered at r=1.71999949e+00 (|T^5| = 3.03336393e+00) ==> Suspected discontinuity encountered at r=1.72999949e+00 (|T^5| = 2.81188729e+00) ==> Suspected discontinuity encountered at r=1.73999949e+00 (|T^5| = 2.47986499e+00) ==> Suspected discontinuity encountered at r=1.74999949e+00 (|T^5| = 2.22834627e+00) ==> Suspected discontinuity encountered at r=1.75999949e+00 (|T^5| = 1.94811744e+00) ==> Suspected discontinuity encountered at r=1.76999949e+00 (|T^5| = 1.77907605e+00) ==> Suspected discontinuity encountered at r=1.77999949e+00 (|T^5| = 1.57149645e+00) ==> Suspected discontinuity encountered at r=1.78999949e+00 (|T^5| = 1.41128211e+00) ==> Suspected discontinuity encountered at r=1.79999949e+00 (|T^5| = 1.25499016e+00) ==> Suspected discontinuity encountered at r=1.80999949e+00 (|T^5| = 1.13304987e+00) ==> Suspected discontinuity encountered at r=1.81999949e+00 (|T^5| = 1.00684393e+00) ==> Suspected discontinuity encountered at r=1.13699995e+01 (|T^5| = 8.91879638e+00) ----------------------------------------------------------------------------------------------------- DIMER Cm--Rf ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.26000020e+00 -2.38840325e+00 33 66 none Cutoff separation: 1.16173500e+01 -1.39892438e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.39892438e-12 yes 1st-Deriv 1.20519480e-03 ** NO ** 2nd-Deriv -7.25882502e-04 ** NO ** 3rd-Deriv 4.99520709e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.63000,11.61735] at 999 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CmRf.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CmRf.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CmRf.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CmRf.dat") ==> Suspected discontinuity encountered at r=1.65000010e+00 (|T^5| = 7.40363326e+00) ==> Suspected discontinuity encountered at r=1.66000010e+00 (|T^5| = 6.52517855e+00) ==> Suspected discontinuity encountered at r=1.67000010e+00 (|T^5| = 5.80751188e+00) ==> Suspected discontinuity encountered at r=1.68000010e+00 (|T^5| = 5.15407161e+00) ==> Suspected discontinuity encountered at r=1.69000010e+00 (|T^5| = 4.56592703e+00) ==> Suspected discontinuity encountered at r=1.70000010e+00 (|T^5| = 4.07085008e+00) ==> Suspected discontinuity encountered at r=1.71000010e+00 (|T^5| = 3.67549201e+00) ==> Suspected discontinuity encountered at r=1.72000010e+00 (|T^5| = 3.14429389e+00) ==> Suspected discontinuity encountered at r=1.73000010e+00 (|T^5| = 2.89443543e+00) ==> Suspected discontinuity encountered at r=1.74000010e+00 (|T^5| = 2.56926834e+00) ==> Suspected discontinuity encountered at r=1.75000010e+00 (|T^5| = 2.26814266e+00) ==> Suspected discontinuity encountered at r=1.76000010e+00 (|T^5| = 2.05405459e+00) ==> Suspected discontinuity encountered at r=1.77000010e+00 (|T^5| = 1.79928164e+00) ==> Suspected discontinuity encountered at r=1.78000010e+00 (|T^5| = 1.64101038e+00) ==> Suspected discontinuity encountered at r=1.79000010e+00 (|T^5| = 1.44432357e+00) ==> Suspected discontinuity encountered at r=1.80000010e+00 (|T^5| = 1.30692054e+00) ==> Suspected discontinuity encountered at r=1.81000010e+00 (|T^5| = 1.15936194e+00) ==> Suspected discontinuity encountered at r=1.82000010e+00 (|T^5| = 1.04307873e+00) ----------------------------------------------------------------------------------------------------- DIMER Cm--Rg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.89999856e+00 -1.97830505e+00 34 68 none Cutoff separation: 1.03344500e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.12217715e-03 ** NO ** 2nd-Deriv -7.59776760e-04 ** NO ** 3rd-Deriv 5.87399466e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.45000,10.33445] at 889 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CmRg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CmRg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CmRg.dat") ==> Suspected discontinuity encountered at r=1.46999928e+00 (|T^5| = 1.16594886e+00) ==> Suspected discontinuity encountered at r=1.47999928e+00 (|T^5| = 1.02544497e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CmRg.dat") ==> Suspected discontinuity encountered at r=1.46999928e+00 (|T^5| = 1.50188056e+01) ==> Suspected discontinuity encountered at r=1.47999928e+00 (|T^5| = 1.31425426e+01) ==> Suspected discontinuity encountered at r=1.48999928e+00 (|T^5| = 1.14733963e+01) ==> Suspected discontinuity encountered at r=1.49999928e+00 (|T^5| = 1.00454136e+01) ==> Suspected discontinuity encountered at r=1.50999928e+00 (|T^5| = 8.79083843e+00) ==> Suspected discontinuity encountered at r=1.51999928e+00 (|T^5| = 7.73457455e+00) ==> Suspected discontinuity encountered at r=1.52999928e+00 (|T^5| = 6.73886178e+00) ==> Suspected discontinuity encountered at r=1.53999928e+00 (|T^5| = 5.96567471e+00) ==> Suspected discontinuity encountered at r=1.54999928e+00 (|T^5| = 5.20900452e+00) ==> Suspected discontinuity encountered at r=1.55999928e+00 (|T^5| = 4.60042421e+00) ==> Suspected discontinuity encountered at r=1.56999928e+00 (|T^5| = 4.04496575e+00) ==> Suspected discontinuity encountered at r=1.57999928e+00 (|T^5| = 3.55860480e+00) ==> Suspected discontinuity encountered at r=1.58999928e+00 (|T^5| = 3.14327615e+00) ==> Suspected discontinuity encountered at r=1.59999928e+00 (|T^5| = 2.77647697e+00) ==> Suspected discontinuity encountered at r=1.60999928e+00 (|T^5| = 2.44186153e+00) ==> Suspected discontinuity encountered at r=1.61999928e+00 (|T^5| = 2.16813488e+00) ==> Suspected discontinuity encountered at r=1.62999928e+00 (|T^5| = 1.91220188e+00) ==> Suspected discontinuity encountered at r=1.63999928e+00 (|T^5| = 1.69461204e+00) ==> Suspected discontinuity encountered at r=1.64999928e+00 (|T^5| = 1.50006743e+00) ==> Suspected discontinuity encountered at r=1.65999928e+00 (|T^5| = 1.32749020e+00) ==> Suspected discontinuity encountered at r=1.66999928e+00 (|T^5| = 1.18732223e+00) ==> Suspected discontinuity encountered at r=1.67999928e+00 (|T^5| = 1.03613472e+00) ----------------------------------------------------------------------------------------------------- DIMER Cm--Rh ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.10999999e+00 -2.13006448e+00 33 67 none Cutoff separation: 1.10828000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.12668340e-03 ** NO ** 2nd-Deriv -7.11331993e-04 ** NO ** 3rd-Deriv 5.13006088e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.55500,11.08280] at 953 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CmRh.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CmRh.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CmRh.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CmRh.dat") ==> Suspected discontinuity encountered at r=1.57500000e+00 (|T^5| = 9.47472193e+00) ==> Suspected discontinuity encountered at r=1.58500000e+00 (|T^5| = 8.31108330e+00) ==> Suspected discontinuity encountered at r=1.59500000e+00 (|T^5| = 7.38949180e+00) ==> Suspected discontinuity encountered at r=1.60500000e+00 (|T^5| = 6.45745494e+00) ==> Suspected discontinuity encountered at r=1.61500000e+00 (|T^5| = 5.76185627e+00) ==> Suspected discontinuity encountered at r=1.62500000e+00 (|T^5| = 5.05048318e+00) ==> Suspected discontinuity encountered at r=1.63500000e+00 (|T^5| = 4.50980919e+00) ==> Suspected discontinuity encountered at r=1.64500000e+00 (|T^5| = 3.94814968e+00) ==> Suspected discontinuity encountered at r=1.65500000e+00 (|T^5| = 3.54670922e+00) ==> Suspected discontinuity encountered at r=1.66500000e+00 (|T^5| = 3.09411524e+00) ==> Suspected discontinuity encountered at r=1.67500000e+00 (|T^5| = 2.79712364e+00) ==> Suspected discontinuity encountered at r=1.68500000e+00 (|T^5| = 2.43896801e+00) ==> Suspected discontinuity encountered at r=1.69500000e+00 (|T^5| = 2.18781850e+00) ==> Suspected discontinuity encountered at r=1.70500000e+00 (|T^5| = 1.96890353e+00) ==> Suspected discontinuity encountered at r=1.71500000e+00 (|T^5| = 1.71407327e+00) ==> Suspected discontinuity encountered at r=1.72500000e+00 (|T^5| = 1.52262404e+00) ==> Suspected discontinuity encountered at r=1.73500000e+00 (|T^5| = 1.40248250e+00) ==> Suspected discontinuity encountered at r=1.74500000e+00 (|T^5| = 1.19641864e+00) ==> Suspected discontinuity encountered at r=1.75500000e+00 (|T^5| = 1.11303888e+00) ----------------------------------------------------------------------------------------------------- DIMER Cm--Rn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.19000347e+00 -2.01359598e-01 33 66 none Cutoff separation: 1.13679000e+01 -4.07086528e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -4.07086528e-13 yes 1st-Deriv 1.03836707e-04 ** NO ** 2nd-Deriv -6.39126483e-05 ** NO ** 3rd-Deriv 4.49470108e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.59500,11.36790] at 978 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CmRn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CmRn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CmRn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CmRn.dat") ==> Suspected discontinuity encountered at r=1.13350017e+01 (|T^5| = 1.47141289e+00) ----------------------------------------------------------------------------------------------------- DIMER Cm--Ru ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.14999892e+00 -1.92344467e+00 33 66 none Cutoff separation: 1.12253500e+01 -3.85264824e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -3.85264824e-12 yes 1st-Deriv 1.00446832e-03 ** NO ** 2nd-Deriv -6.26112686e-04 ** NO ** 3rd-Deriv 4.45909634e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.57500,11.22535] at 966 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CmRu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CmRu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CmRu.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CmRu.dat") ==> Suspected discontinuity encountered at r=1.59499946e+00 (|T^5| = 7.79235935e+00) ==> Suspected discontinuity encountered at r=1.60499946e+00 (|T^5| = 6.81555738e+00) ==> Suspected discontinuity encountered at r=1.61499946e+00 (|T^5| = 6.02341325e+00) ==> Suspected discontinuity encountered at r=1.62499946e+00 (|T^5| = 5.37004931e+00) ==> Suspected discontinuity encountered at r=1.63499946e+00 (|T^5| = 4.69578080e+00) ==> Suspected discontinuity encountered at r=1.64499946e+00 (|T^5| = 4.19742713e+00) ==> Suspected discontinuity encountered at r=1.65499946e+00 (|T^5| = 3.70367394e+00) ==> Suspected discontinuity encountered at r=1.66499946e+00 (|T^5| = 3.27862274e+00) ==> Suspected discontinuity encountered at r=1.67499946e+00 (|T^5| = 2.93483062e+00) ==> Suspected discontinuity encountered at r=1.68499946e+00 (|T^5| = 2.56233460e+00) ==> Suspected discontinuity encountered at r=1.69499946e+00 (|T^5| = 2.31940260e+00) ==> Suspected discontinuity encountered at r=1.70499946e+00 (|T^5| = 2.05613860e+00) ==> Suspected discontinuity encountered at r=1.71499946e+00 (|T^5| = 1.81116131e+00) ==> Suspected discontinuity encountered at r=1.72499946e+00 (|T^5| = 1.61278402e+00) ==> Suspected discontinuity encountered at r=1.73499946e+00 (|T^5| = 1.45003272e+00) ==> Suspected discontinuity encountered at r=1.74499946e+00 (|T^5| = 1.29303544e+00) ==> Suspected discontinuity encountered at r=1.75499946e+00 (|T^5| = 1.14484984e+00) ==> Suspected discontinuity encountered at r=1.76499946e+00 (|T^5| = 1.03069010e+00) ==> Suspected discontinuity encountered at r=1.11949995e+01 (|T^5| = 2.67351775e+00) ----------------------------------------------------------------------------------------------------- DIMER Cm--S ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.74000282e+00 -2.87055337e+00 32 64 none Cutoff separation: 9.76427501e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.72339476e-03 ** NO ** 2nd-Deriv -1.23516397e-03 ** NO ** 3rd-Deriv 1.01062305e-03 ** NO ** C o n t i n u i t y Checking continuity for r = [1.37000,9.76428] at 840 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CmS.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CmS.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CmS.dat") ==> Suspected discontinuity encountered at r=1.39000141e+00 (|T^5| = 2.47120230e+00) ==> Suspected discontinuity encountered at r=1.40000141e+00 (|T^5| = 2.15743664e+00) ==> Suspected discontinuity encountered at r=1.41000141e+00 (|T^5| = 1.88526307e+00) ==> Suspected discontinuity encountered at r=1.42000141e+00 (|T^5| = 1.64897028e+00) ==> Suspected discontinuity encountered at r=1.43000141e+00 (|T^5| = 1.44370976e+00) ==> Suspected discontinuity encountered at r=1.44000141e+00 (|T^5| = 1.26510107e+00) ==> Suspected discontinuity encountered at r=1.45000141e+00 (|T^5| = 1.10961961e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CmS.dat") ==> Suspected discontinuity encountered at r=1.39000141e+00 (|T^5| = 3.37202349e+01) ==> Suspected discontinuity encountered at r=1.40000141e+00 (|T^5| = 2.91623022e+01) ==> Suspected discontinuity encountered at r=1.41000141e+00 (|T^5| = 2.53679300e+01) ==> Suspected discontinuity encountered at r=1.42000141e+00 (|T^5| = 2.19813288e+01) ==> Suspected discontinuity encountered at r=1.43000141e+00 (|T^5| = 1.91270934e+01) ==> Suspected discontinuity encountered at r=1.44000141e+00 (|T^5| = 1.66634160e+01) ==> Suspected discontinuity encountered at r=1.45000141e+00 (|T^5| = 1.44904089e+01) ==> Suspected discontinuity encountered at r=1.46000141e+00 (|T^5| = 1.26390518e+01) ==> Suspected discontinuity encountered at r=1.47000141e+00 (|T^5| = 1.10501700e+01) ==> Suspected discontinuity encountered at r=1.48000141e+00 (|T^5| = 9.61928916e+00) ==> Suspected discontinuity encountered at r=1.49000141e+00 (|T^5| = 8.44647500e+00) ==> Suspected discontinuity encountered at r=1.50000141e+00 (|T^5| = 7.35394384e+00) ==> Suspected discontinuity encountered at r=1.51000141e+00 (|T^5| = 6.48074650e+00) ==> Suspected discontinuity encountered at r=1.52000141e+00 (|T^5| = 5.64592123e+00) ==> Suspected discontinuity encountered at r=1.53000141e+00 (|T^5| = 4.97552694e+00) ==> Suspected discontinuity encountered at r=1.54000141e+00 (|T^5| = 4.35991289e+00) ==> Suspected discontinuity encountered at r=1.55000141e+00 (|T^5| = 3.83577545e+00) ==> Suspected discontinuity encountered at r=1.56000141e+00 (|T^5| = 3.37231285e+00) ==> Suspected discontinuity encountered at r=1.57000141e+00 (|T^5| = 2.96835357e+00) ==> Suspected discontinuity encountered at r=1.58000141e+00 (|T^5| = 2.61416467e+00) ==> Suspected discontinuity encountered at r=1.59000141e+00 (|T^5| = 2.30911933e+00) ==> Suspected discontinuity encountered at r=1.60000141e+00 (|T^5| = 2.03383491e+00) ==> Suspected discontinuity encountered at r=1.61000141e+00 (|T^5| = 1.79550703e+00) ==> Suspected discontinuity encountered at r=1.62000141e+00 (|T^5| = 1.58923106e+00) ==> Suspected discontinuity encountered at r=1.63000141e+00 (|T^5| = 1.40730367e+00) ==> Suspected discontinuity encountered at r=1.64000141e+00 (|T^5| = 1.23982653e+00) ==> Suspected discontinuity encountered at r=1.65000141e+00 (|T^5| = 1.10146556e+00) ----------------------------------------------------------------------------------------------------- DIMER Cm--Sb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.08000219e+00 -2.41334560e+00 34 68 none Cutoff separation: 1.09758950e+01 -2.31975853e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.31975853e-12 yes 1st-Deriv 1.28895993e-03 ** NO ** 2nd-Deriv -8.21704418e-04 ** NO ** 3rd-Deriv 5.98507933e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.54000,10.97589] at 944 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CmSb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CmSb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CmSb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CmSb.dat") ==> Suspected discontinuity encountered at r=1.56000109e+00 (|T^5| = 1.14807793e+01) ==> Suspected discontinuity encountered at r=1.57000109e+00 (|T^5| = 1.02259728e+01) ==> Suspected discontinuity encountered at r=1.58000109e+00 (|T^5| = 8.91720031e+00) ==> Suspected discontinuity encountered at r=1.59000109e+00 (|T^5| = 7.90958040e+00) ==> Suspected discontinuity encountered at r=1.60000109e+00 (|T^5| = 6.97487438e+00) ==> Suspected discontinuity encountered at r=1.61000109e+00 (|T^5| = 6.13865902e+00) ==> Suspected discontinuity encountered at r=1.62000109e+00 (|T^5| = 5.44904168e+00) ==> Suspected discontinuity encountered at r=1.63000109e+00 (|T^5| = 4.81255082e+00) ==> Suspected discontinuity encountered at r=1.64000109e+00 (|T^5| = 4.25256820e+00) ==> Suspected discontinuity encountered at r=1.65000109e+00 (|T^5| = 3.76672998e+00) ==> Suspected discontinuity encountered at r=1.66000109e+00 (|T^5| = 3.35946086e+00) ==> Suspected discontinuity encountered at r=1.67000109e+00 (|T^5| = 2.94670769e+00) ==> Suspected discontinuity encountered at r=1.68000109e+00 (|T^5| = 2.64430838e+00) ==> Suspected discontinuity encountered at r=1.69000109e+00 (|T^5| = 2.33729658e+00) ==> Suspected discontinuity encountered at r=1.70000109e+00 (|T^5| = 2.05998608e+00) ==> Suspected discontinuity encountered at r=1.71000109e+00 (|T^5| = 1.90601675e+00) ==> Suspected discontinuity encountered at r=1.72000109e+00 (|T^5| = 1.58135778e+00) ==> Suspected discontinuity encountered at r=1.73000109e+00 (|T^5| = 1.49617238e+00) ==> Suspected discontinuity encountered at r=1.74000109e+00 (|T^5| = 1.29930633e+00) ==> Suspected discontinuity encountered at r=1.75000109e+00 (|T^5| = 1.17413328e+00) ==> Suspected discontinuity encountered at r=1.76000109e+00 (|T^5| = 1.03312112e+00) ----------------------------------------------------------------------------------------------------- DIMER Cm--Sc ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.39000375e+00 -1.76444616e+00 33 66 none Cutoff separation: 1.20806000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 8.56215815e-04 ** NO ** 2nd-Deriv -4.95923699e-04 ** NO ** 3rd-Deriv 3.28108852e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.69500,12.08060] at 1039 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CmSc.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CmSc.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CmSc.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CmSc.dat") ==> Suspected discontinuity encountered at r=1.71500188e+00 (|T^5| = 4.00062858e+00) ==> Suspected discontinuity encountered at r=1.72500188e+00 (|T^5| = 3.55083685e+00) ==> Suspected discontinuity encountered at r=1.73500188e+00 (|T^5| = 3.23884885e+00) ==> Suspected discontinuity encountered at r=1.74500188e+00 (|T^5| = 2.85205599e+00) ==> Suspected discontinuity encountered at r=1.75500188e+00 (|T^5| = 2.54088497e+00) ==> Suspected discontinuity encountered at r=1.76500188e+00 (|T^5| = 2.27340099e+00) ==> Suspected discontinuity encountered at r=1.77500188e+00 (|T^5| = 2.02914230e+00) ==> Suspected discontinuity encountered at r=1.78500188e+00 (|T^5| = 1.82698875e+00) ==> Suspected discontinuity encountered at r=1.79500188e+00 (|T^5| = 1.60747552e+00) ==> Suspected discontinuity encountered at r=1.80500188e+00 (|T^5| = 1.46682414e+00) ==> Suspected discontinuity encountered at r=1.81500188e+00 (|T^5| = 1.29821003e+00) ==> Suspected discontinuity encountered at r=1.82500188e+00 (|T^5| = 1.16501581e+00) ==> Suspected discontinuity encountered at r=1.83500188e+00 (|T^5| = 1.04081168e+00) ----------------------------------------------------------------------------------------------------- DIMER Cm--Se ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.89000304e+00 -2.52728393e+00 34 68 none Cutoff separation: 1.02988150e+01 -1.11716053e-11 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.11716053e-11 yes 1st-Deriv 1.43855473e-03 ** NO ** 2nd-Deriv -9.77361621e-04 ** NO ** 3rd-Deriv 7.58686341e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.44500,10.29881] at 886 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CmSe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CmSe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CmSe.dat") ==> Suspected discontinuity encountered at r=1.46500152e+00 (|T^5| = 1.52429493e+00) ==> Suspected discontinuity encountered at r=1.47500152e+00 (|T^5| = 1.34002858e+00) ==> Suspected discontinuity encountered at r=1.48500152e+00 (|T^5| = 1.17890431e+00) ==> Suspected discontinuity encountered at r=1.49500152e+00 (|T^5| = 1.03817335e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CmSe.dat") ==> Suspected discontinuity encountered at r=1.46500152e+00 (|T^5| = 1.97258506e+01) ==> Suspected discontinuity encountered at r=1.47500152e+00 (|T^5| = 1.72257949e+01) ==> Suspected discontinuity encountered at r=1.48500152e+00 (|T^5| = 1.50185420e+01) ==> Suspected discontinuity encountered at r=1.49500152e+00 (|T^5| = 1.31777136e+01) ==> Suspected discontinuity encountered at r=1.50500152e+00 (|T^5| = 1.15151546e+01) ==> Suspected discontinuity encountered at r=1.51500152e+00 (|T^5| = 1.00994676e+01) ==> Suspected discontinuity encountered at r=1.52500152e+00 (|T^5| = 8.84916446e+00) ==> Suspected discontinuity encountered at r=1.53500152e+00 (|T^5| = 7.76203176e+00) ==> Suspected discontinuity encountered at r=1.54500152e+00 (|T^5| = 6.85109839e+00) ==> Suspected discontinuity encountered at r=1.55500152e+00 (|T^5| = 5.98371584e+00) ==> Suspected discontinuity encountered at r=1.56500152e+00 (|T^5| = 5.28377342e+00) ==> Suspected discontinuity encountered at r=1.57500152e+00 (|T^5| = 4.65856751e+00) ==> Suspected discontinuity encountered at r=1.58500152e+00 (|T^5| = 4.10001662e+00) ==> Suspected discontinuity encountered at r=1.59500152e+00 (|T^5| = 3.60758183e+00) ==> Suspected discontinuity encountered at r=1.60500152e+00 (|T^5| = 3.20727010e+00) ==> Suspected discontinuity encountered at r=1.61500152e+00 (|T^5| = 2.80624829e+00) ==> Suspected discontinuity encountered at r=1.62500152e+00 (|T^5| = 2.50074498e+00) ==> Suspected discontinuity encountered at r=1.63500152e+00 (|T^5| = 2.20804856e+00) ==> Suspected discontinuity encountered at r=1.64500152e+00 (|T^5| = 1.94857672e+00) ==> Suspected discontinuity encountered at r=1.65500152e+00 (|T^5| = 1.73649752e+00) ==> Suspected discontinuity encountered at r=1.66500152e+00 (|T^5| = 1.53062401e+00) ==> Suspected discontinuity encountered at r=1.67500152e+00 (|T^5| = 1.36358980e+00) ==> Suspected discontinuity encountered at r=1.68500152e+00 (|T^5| = 1.21128917e+00) ==> Suspected discontinuity encountered at r=1.69500152e+00 (|T^5| = 1.06786386e+00) ==> Suspected discontinuity encountered at r=1.02650015e+01 (|T^5| = 1.32452455e+00) ----------------------------------------------------------------------------------------------------- DIMER Cm--Sg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.12000112e+00 -3.41324608e+00 33 66 none Cutoff separation: 1.11184500e+01 -2.09964077e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.09964077e-12 yes 1st-Deriv 1.79961549e-03 ** NO ** 2nd-Deriv -1.13253498e-03 ** NO ** 3rd-Deriv 8.14332243e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.56000,11.11845] at 956 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CmSg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CmSg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CmSg.dat") ==> Suspected discontinuity encountered at r=1.58000056e+00 (|T^5| = 1.23293285e+00) ==> Suspected discontinuity encountered at r=1.59000056e+00 (|T^5| = 1.09394872e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CmSg.dat") ==> Suspected discontinuity encountered at r=1.58000056e+00 (|T^5| = 1.47760230e+01) ==> Suspected discontinuity encountered at r=1.59000056e+00 (|T^5| = 1.30675702e+01) ==> Suspected discontinuity encountered at r=1.60000056e+00 (|T^5| = 1.14682615e+01) ==> Suspected discontinuity encountered at r=1.61000056e+00 (|T^5| = 1.01862639e+01) ==> Suspected discontinuity encountered at r=1.62000056e+00 (|T^5| = 8.97764270e+00) ==> Suspected discontinuity encountered at r=1.63000056e+00 (|T^5| = 7.94454780e+00) ==> Suspected discontinuity encountered at r=1.64000056e+00 (|T^5| = 7.02441808e+00) ==> Suspected discontinuity encountered at r=1.65000056e+00 (|T^5| = 6.22582079e+00) ==> Suspected discontinuity encountered at r=1.66000056e+00 (|T^5| = 5.53628902e+00) ==> Suspected discontinuity encountered at r=1.67000056e+00 (|T^5| = 4.88417640e+00) ==> Suspected discontinuity encountered at r=1.68000056e+00 (|T^5| = 4.34405752e+00) ==> Suspected discontinuity encountered at r=1.69000056e+00 (|T^5| = 3.86648656e+00) ==> Suspected discontinuity encountered at r=1.70000056e+00 (|T^5| = 3.42267444e+00) ==> Suspected discontinuity encountered at r=1.71000056e+00 (|T^5| = 3.11952012e+00) ==> Suspected discontinuity encountered at r=1.72000056e+00 (|T^5| = 2.61587898e+00) ==> Suspected discontinuity encountered at r=1.73000056e+00 (|T^5| = 2.49260837e+00) ==> Suspected discontinuity encountered at r=1.74000056e+00 (|T^5| = 2.11687494e+00) ==> Suspected discontinuity encountered at r=1.75000056e+00 (|T^5| = 1.95649890e+00) ==> Suspected discontinuity encountered at r=1.76000056e+00 (|T^5| = 1.70285093e+00) ==> Suspected discontinuity encountered at r=1.77000056e+00 (|T^5| = 1.53497439e+00) ==> Suspected discontinuity encountered at r=1.78000056e+00 (|T^5| = 1.37815310e+00) ==> Suspected discontinuity encountered at r=1.79000056e+00 (|T^5| = 1.21917022e+00) ==> Suspected discontinuity encountered at r=1.80000056e+00 (|T^5| = 1.10246762e+00) ----------------------------------------------------------------------------------------------------- DIMER Cm--Si ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.80000403e+00 -2.44672890e+00 34 68 none Cutoff separation: 9.97809000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.43747134e-03 ** NO ** 2nd-Deriv -1.00802159e-03 ** NO ** 3rd-Deriv 8.07520310e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.40000,9.97809] at 858 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CmSi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CmSi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CmSi.dat") ==> Suspected discontinuity encountered at r=1.42000201e+00 (|T^5| = 1.82295662e+00) ==> Suspected discontinuity encountered at r=1.43000201e+00 (|T^5| = 1.59603466e+00) ==> Suspected discontinuity encountered at r=1.44000201e+00 (|T^5| = 1.39857336e+00) ==> Suspected discontinuity encountered at r=1.45000201e+00 (|T^5| = 1.22673979e+00) ==> Suspected discontinuity encountered at r=1.46000201e+00 (|T^5| = 1.07692540e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CmSi.dat") ==> Suspected discontinuity encountered at r=1.42000201e+00 (|T^5| = 2.43549810e+01) ==> Suspected discontinuity encountered at r=1.43000201e+00 (|T^5| = 2.11408391e+01) ==> Suspected discontinuity encountered at r=1.44000201e+00 (|T^5| = 1.83948828e+01) ==> Suspected discontinuity encountered at r=1.45000201e+00 (|T^5| = 1.60375925e+01) ==> Suspected discontinuity encountered at r=1.46000201e+00 (|T^5| = 1.39719208e+01) ==> Suspected discontinuity encountered at r=1.47000201e+00 (|T^5| = 1.22050749e+01) ==> Suspected discontinuity encountered at r=1.48000201e+00 (|T^5| = 1.06498745e+01) ==> Suspected discontinuity encountered at r=1.49000201e+00 (|T^5| = 9.31960296e+00) ==> Suspected discontinuity encountered at r=1.50000201e+00 (|T^5| = 8.14615967e+00) ==> Suspected discontinuity encountered at r=1.51000201e+00 (|T^5| = 7.15008608e+00) ==> Suspected discontinuity encountered at r=1.52000201e+00 (|T^5| = 6.25302356e+00) ==> Suspected discontinuity encountered at r=1.53000201e+00 (|T^5| = 5.49617759e+00) ==> Suspected discontinuity encountered at r=1.54000201e+00 (|T^5| = 4.81818289e+00) ==> Suspected discontinuity encountered at r=1.55000201e+00 (|T^5| = 4.24508808e+00) ==> Suspected discontinuity encountered at r=1.56000201e+00 (|T^5| = 3.72100383e+00) ==> Suspected discontinuity encountered at r=1.57000201e+00 (|T^5| = 3.28671581e+00) ==> Suspected discontinuity encountered at r=1.58000201e+00 (|T^5| = 2.89494008e+00) ==> Suspected discontinuity encountered at r=1.59000201e+00 (|T^5| = 2.53922924e+00) ==> Suspected discontinuity encountered at r=1.60000201e+00 (|T^5| = 2.26026027e+00) ==> Suspected discontinuity encountered at r=1.61000201e+00 (|T^5| = 1.98312547e+00) ==> Suspected discontinuity encountered at r=1.62000201e+00 (|T^5| = 1.75367359e+00) ==> Suspected discontinuity encountered at r=1.63000201e+00 (|T^5| = 1.55554389e+00) ==> Suspected discontinuity encountered at r=1.64000201e+00 (|T^5| = 1.37396229e+00) ==> Suspected discontinuity encountered at r=1.65000201e+00 (|T^5| = 1.21895723e+00) ==> Suspected discontinuity encountered at r=1.66000201e+00 (|T^5| = 1.07648207e+00) ----------------------------------------------------------------------------------------------------- DIMER Cm--Sm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.67000191e+00 -9.91358842e-01 34 68 none Cutoff separation: 1.30784000e+01 -1.55670203e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.55670203e-12 yes 1st-Deriv 4.44364824e-04 ** NO ** 2nd-Deriv -2.37739423e-04 ** NO ** 3rd-Deriv 1.45325168e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.83500,13.07840] at 1125 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CmSm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CmSm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CmSm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CmSm.dat") ==> Suspected discontinuity encountered at r=1.85500096e+00 (|T^5| = 1.22085045e+00) ==> Suspected discontinuity encountered at r=1.86500096e+00 (|T^5| = 1.11124181e+00) ==> Suspected discontinuity encountered at r=1.30450010e+01 (|T^5| = 4.00413166e+00) ----------------------------------------------------------------------------------------------------- DIMER Cm--Sn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.08000219e+00 -1.89322887e+00 34 68 none Cutoff separation: 1.09758950e+01 -1.81981145e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.81981145e-12 yes 1st-Deriv 1.01116730e-03 ** NO ** 2nd-Deriv -6.44613241e-04 ** NO ** 3rd-Deriv 4.69519368e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.54000,10.97589] at 944 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CmSn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CmSn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CmSn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CmSn.dat") ==> Suspected discontinuity encountered at r=1.56000109e+00 (|T^5| = 8.99942158e+00) ==> Suspected discontinuity encountered at r=1.57000109e+00 (|T^5| = 8.02621395e+00) ==> Suspected discontinuity encountered at r=1.58000109e+00 (|T^5| = 6.99471962e+00) ==> Suspected discontinuity encountered at r=1.59000109e+00 (|T^5| = 6.20539731e+00) ==> Suspected discontinuity encountered at r=1.60000109e+00 (|T^5| = 5.47008966e+00) ==> Suspected discontinuity encountered at r=1.61000109e+00 (|T^5| = 4.81647130e+00) ==> Suspected discontinuity encountered at r=1.62000109e+00 (|T^5| = 4.27637786e+00) ==> Suspected discontinuity encountered at r=1.63000109e+00 (|T^5| = 3.77135823e+00) ==> Suspected discontinuity encountered at r=1.64000109e+00 (|T^5| = 3.34027713e+00) ==> Suspected discontinuity encountered at r=1.65000109e+00 (|T^5| = 2.95248085e+00) ==> Suspected discontinuity encountered at r=1.66000109e+00 (|T^5| = 2.63607654e+00) ==> Suspected discontinuity encountered at r=1.67000109e+00 (|T^5| = 2.31219442e+00) ==> Suspected discontinuity encountered at r=1.68000109e+00 (|T^5| = 2.07317381e+00) ==> Suspected discontinuity encountered at r=1.69000109e+00 (|T^5| = 1.83507299e+00) ==> Suspected discontinuity encountered at r=1.70000109e+00 (|T^5| = 1.61437566e+00) ==> Suspected discontinuity encountered at r=1.71000109e+00 (|T^5| = 1.49681605e+00) ==> Suspected discontinuity encountered at r=1.72000109e+00 (|T^5| = 1.23954284e+00) ==> Suspected discontinuity encountered at r=1.73000109e+00 (|T^5| = 1.17387841e+00) ==> Suspected discontinuity encountered at r=1.74000109e+00 (|T^5| = 1.01981899e+00) ----------------------------------------------------------------------------------------------------- DIMER Cm--Sr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.64000411e+00 -5.02560979e-01 35 70 none Cutoff separation: 1.29715000e+01 -5.95641808e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -5.95641808e-13 yes 1st-Deriv 2.27123446e-04 ** NO ** 2nd-Deriv -1.22514620e-04 ** NO ** 3rd-Deriv 7.55078242e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.82000,12.97150] at 1116 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CmSr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CmSr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CmSr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CmSr.dat") ==> Suspected discontinuity encountered at r=1.29400021e+01 (|T^5| = 2.22665442e+00) ----------------------------------------------------------------------------------------------------- DIMER Cm--Ta ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.39000376e+00 -2.74775053e+00 33 66 none Cutoff separation: 1.20806000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.33337427e-03 ** NO ** 2nd-Deriv -7.72305583e-04 ** NO ** 3rd-Deriv 5.10920191e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.69500,12.08060] at 1039 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CmTa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CmTa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CmTa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CmTa.dat") ==> Suspected discontinuity encountered at r=1.71500188e+00 (|T^5| = 6.20760899e+00) ==> Suspected discontinuity encountered at r=1.72500188e+00 (|T^5| = 5.57000073e+00) ==> Suspected discontinuity encountered at r=1.73500188e+00 (|T^5| = 5.00394733e+00) ==> Suspected discontinuity encountered at r=1.74500188e+00 (|T^5| = 4.46391388e+00) ==> Suspected discontinuity encountered at r=1.75500188e+00 (|T^5| = 3.94384131e+00) ==> Suspected discontinuity encountered at r=1.76500188e+00 (|T^5| = 3.55077158e+00) ==> Suspected discontinuity encountered at r=1.77500188e+00 (|T^5| = 3.16238958e+00) ==> Suspected discontinuity encountered at r=1.78500188e+00 (|T^5| = 2.82589309e+00) ==> Suspected discontinuity encountered at r=1.79500188e+00 (|T^5| = 2.52663725e+00) ==> Suspected discontinuity encountered at r=1.80500188e+00 (|T^5| = 2.27327372e+00) ==> Suspected discontinuity encountered at r=1.81500188e+00 (|T^5| = 2.01236900e+00) ==> Suspected discontinuity encountered at r=1.82500188e+00 (|T^5| = 1.83447578e+00) ==> Suspected discontinuity encountered at r=1.83500188e+00 (|T^5| = 1.61541667e+00) ==> Suspected discontinuity encountered at r=1.84500188e+00 (|T^5| = 1.46237425e+00) ==> Suspected discontinuity encountered at r=1.85500188e+00 (|T^5| = 1.32688551e+00) ==> Suspected discontinuity encountered at r=1.86500188e+00 (|T^5| = 1.15835984e+00) ==> Suspected discontinuity encountered at r=1.87500188e+00 (|T^5| = 1.07668742e+00) ----------------------------------------------------------------------------------------------------- DIMER Cm--Tb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.63000298e+00 -1.62488880e+00 35 70 none Cutoff separation: 1.29358500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 7.36366427e-04 ** NO ** 2nd-Deriv -3.98311355e-04 ** NO ** 3rd-Deriv 2.46082991e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.81500,12.93585] at 1113 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CmTb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CmTb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CmTb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CmTb.dat") ==> Suspected discontinuity encountered at r=1.83500149e+00 (|T^5| = 2.16244364e+00) ==> Suspected discontinuity encountered at r=1.84500149e+00 (|T^5| = 1.98900770e+00) ==> Suspected discontinuity encountered at r=1.85500149e+00 (|T^5| = 1.75688036e+00) ==> Suspected discontinuity encountered at r=1.86500149e+00 (|T^5| = 1.57631069e+00) ==> Suspected discontinuity encountered at r=1.87500149e+00 (|T^5| = 1.43206617e+00) ==> Suspected discontinuity encountered at r=1.88500149e+00 (|T^5| = 1.28374850e+00) ==> Suspected discontinuity encountered at r=1.89500149e+00 (|T^5| = 1.14055543e+00) ==> Suspected discontinuity encountered at r=1.90500149e+00 (|T^5| = 1.04713925e+00) ==> Suspected discontinuity encountered at r=1.29050015e+01 (|T^5| = 4.09394410e+00) ----------------------------------------------------------------------------------------------------- DIMER Cm--Tc ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.16000006e+00 -2.52535051e+00 33 67 none Cutoff separation: 1.12610000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.31461528e-03 ** NO ** 2nd-Deriv -8.16872390e-04 ** NO ** 3rd-Deriv 5.79715505e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.58000,11.26100] at 969 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CmTc.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CmTc.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CmTc.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CmTc.dat") ==> Suspected discontinuity encountered at r=1.60000003e+00 (|T^5| = 9.92193365e+00) ==> Suspected discontinuity encountered at r=1.61000003e+00 (|T^5| = 8.79064876e+00) ==> Suspected discontinuity encountered at r=1.62000003e+00 (|T^5| = 7.69355875e+00) ==> Suspected discontinuity encountered at r=1.63000003e+00 (|T^5| = 6.90608681e+00) ==> Suspected discontinuity encountered at r=1.64000003e+00 (|T^5| = 6.00923478e+00) ==> Suspected discontinuity encountered at r=1.65000003e+00 (|T^5| = 5.40402908e+00) ==> Suspected discontinuity encountered at r=1.66000003e+00 (|T^5| = 4.74289589e+00) ==> Suspected discontinuity encountered at r=1.67000003e+00 (|T^5| = 4.22447494e+00) ==> Suspected discontinuity encountered at r=1.68000003e+00 (|T^5| = 3.75641185e+00) ==> Suspected discontinuity encountered at r=1.69000003e+00 (|T^5| = 3.31277277e+00) ==> Suspected discontinuity encountered at r=1.70000003e+00 (|T^5| = 2.95908843e+00) ==> Suspected discontinuity encountered at r=1.71000003e+00 (|T^5| = 2.68150891e+00) ==> Suspected discontinuity encountered at r=1.72000003e+00 (|T^5| = 2.28967699e+00) ==> Suspected discontinuity encountered at r=1.73000003e+00 (|T^5| = 2.09101566e+00) ==> Suspected discontinuity encountered at r=1.74000003e+00 (|T^5| = 1.88446702e+00) ==> Suspected discontinuity encountered at r=1.75000003e+00 (|T^5| = 1.63898053e+00) ==> Suspected discontinuity encountered at r=1.76000003e+00 (|T^5| = 1.50195736e+00) ==> Suspected discontinuity encountered at r=1.77000003e+00 (|T^5| = 1.29977446e+00) ==> Suspected discontinuity encountered at r=1.78000003e+00 (|T^5| = 1.20599376e+00) ==> Suspected discontinuity encountered at r=1.79000003e+00 (|T^5| = 1.03979260e+00) ==> Suspected discontinuity encountered at r=1.12300000e+01 (|T^5| = 1.00073552e+01) ----------------------------------------------------------------------------------------------------- DIMER Cm--Te ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.07000105e+00 -2.22761735e+00 34 68 none Cutoff separation: 1.09402600e+01 -1.81666618e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.81666618e-12 yes 1st-Deriv 1.19363511e-03 ** NO ** 2nd-Deriv -7.63413952e-04 ** NO ** 3rd-Deriv 5.57861894e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.53500,10.94026] at 941 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CmTe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CmTe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CmTe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CmTe.dat") ==> Suspected discontinuity encountered at r=1.55500053e+00 (|T^5| = 1.08932400e+01) ==> Suspected discontinuity encountered at r=1.56500053e+00 (|T^5| = 9.64068177e+00) ==> Suspected discontinuity encountered at r=1.57500053e+00 (|T^5| = 8.45638374e+00) ==> Suspected discontinuity encountered at r=1.58500053e+00 (|T^5| = 7.48232032e+00) ==> Suspected discontinuity encountered at r=1.59500053e+00 (|T^5| = 6.55936879e+00) ==> Suspected discontinuity encountered at r=1.60500053e+00 (|T^5| = 5.82523844e+00) ==> Suspected discontinuity encountered at r=1.61500053e+00 (|T^5| = 5.14104962e+00) ==> Suspected discontinuity encountered at r=1.62500053e+00 (|T^5| = 4.53432893e+00) ==> Suspected discontinuity encountered at r=1.63500053e+00 (|T^5| = 4.00830295e+00) ==> Suspected discontinuity encountered at r=1.64500053e+00 (|T^5| = 3.57241089e+00) ==> Suspected discontinuity encountered at r=1.65500053e+00 (|T^5| = 3.14235443e+00) ==> Suspected discontinuity encountered at r=1.66500053e+00 (|T^5| = 2.80086833e+00) ==> Suspected discontinuity encountered at r=1.67500053e+00 (|T^5| = 2.46891859e+00) ==> Suspected discontinuity encountered at r=1.68500053e+00 (|T^5| = 2.22009910e+00) ==> Suspected discontinuity encountered at r=1.69500053e+00 (|T^5| = 1.92971303e+00) ==> Suspected discontinuity encountered at r=1.70500053e+00 (|T^5| = 1.77972747e+00) ==> Suspected discontinuity encountered at r=1.71500053e+00 (|T^5| = 1.52443642e+00) ==> Suspected discontinuity encountered at r=1.72500053e+00 (|T^5| = 1.37540015e+00) ==> Suspected discontinuity encountered at r=1.73500053e+00 (|T^5| = 1.23704107e+00) ==> Suspected discontinuity encountered at r=1.74500053e+00 (|T^5| = 1.09197129e+00) ----------------------------------------------------------------------------------------------------- DIMER Cm--Th ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.74999979e+00 -2.08860234e+00 35 70 none Cutoff separation: 1.33635000e+01 -1.91087163e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.91087163e-13 yes 1st-Deriv 9.16210034e-04 ** NO ** 2nd-Deriv -4.79723480e-04 ** NO ** 3rd-Deriv 2.86988836e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.87500,13.36350] at 1149 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CmTh.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CmTh.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CmTh.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CmTh.dat") ==> Suspected discontinuity encountered at r=1.89499989e+00 (|T^5| = 2.17167098e+00) ==> Suspected discontinuity encountered at r=1.90499989e+00 (|T^5| = 1.98038833e+00) ==> Suspected discontinuity encountered at r=1.91499989e+00 (|T^5| = 1.78627261e+00) ==> Suspected discontinuity encountered at r=1.92499989e+00 (|T^5| = 1.57979934e+00) ==> Suspected discontinuity encountered at r=1.93499989e+00 (|T^5| = 1.45370457e+00) ==> Suspected discontinuity encountered at r=1.94499989e+00 (|T^5| = 1.30033722e+00) ==> Suspected discontinuity encountered at r=1.95499989e+00 (|T^5| = 1.17362153e+00) ==> Suspected discontinuity encountered at r=1.96499989e+00 (|T^5| = 1.06692323e+00) ----------------------------------------------------------------------------------------------------- DIMER Cm--Ti ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.29000361e+00 -1.49194175e+00 33 66 none Cutoff separation: 1.17242500e+01 -3.46815241e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -3.46815241e-12 yes 1st-Deriv 7.45981363e-04 ** NO ** 2nd-Deriv -4.45203998e-04 ** NO ** 3rd-Deriv 3.03576556e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.64500,11.72425] at 1008 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CmTi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CmTi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CmTi.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CmTi.dat") ==> Suspected discontinuity encountered at r=1.66500180e+00 (|T^5| = 4.27721284e+00) ==> Suspected discontinuity encountered at r=1.67500180e+00 (|T^5| = 3.81941007e+00) ==> Suspected discontinuity encountered at r=1.68500180e+00 (|T^5| = 3.38015033e+00) ==> Suspected discontinuity encountered at r=1.69500180e+00 (|T^5| = 3.00197518e+00) ==> Suspected discontinuity encountered at r=1.70500180e+00 (|T^5| = 2.70362536e+00) ==> Suspected discontinuity encountered at r=1.71500180e+00 (|T^5| = 2.37846714e+00) ==> Suspected discontinuity encountered at r=1.72500180e+00 (|T^5| = 2.07847745e+00) ==> Suspected discontinuity encountered at r=1.73500180e+00 (|T^5| = 1.92367217e+00) ==> Suspected discontinuity encountered at r=1.74500180e+00 (|T^5| = 1.67476525e+00) ==> Suspected discontinuity encountered at r=1.75500180e+00 (|T^5| = 1.50822178e+00) ==> Suspected discontinuity encountered at r=1.76500180e+00 (|T^5| = 1.33326188e+00) ==> Suspected discontinuity encountered at r=1.77500180e+00 (|T^5| = 1.20875053e+00) ==> Suspected discontinuity encountered at r=1.78500180e+00 (|T^5| = 1.06134194e+00) ----------------------------------------------------------------------------------------------------- DIMER Cm--Tl ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.14000340e+00 -1.04323422e+00 33 66 none Cutoff separation: 1.11897000e+01 -8.61628694e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -8.61628694e-13 yes 1st-Deriv 5.46546084e-04 ** NO ** 2nd-Deriv -3.41762566e-04 ** NO ** 3rd-Deriv 2.44174489e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.57000,11.18970] at 962 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CmTl.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CmTl.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CmTl.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CmTl.dat") ==> Suspected discontinuity encountered at r=1.59000170e+00 (|T^5| = 4.30333778e+00) ==> Suspected discontinuity encountered at r=1.60000170e+00 (|T^5| = 3.79380786e+00) ==> Suspected discontinuity encountered at r=1.61000170e+00 (|T^5| = 3.35912316e+00) ==> Suspected discontinuity encountered at r=1.62000170e+00 (|T^5| = 2.95978982e+00) ==> Suspected discontinuity encountered at r=1.63000170e+00 (|T^5| = 2.62263012e+00) ==> Suspected discontinuity encountered at r=1.64000170e+00 (|T^5| = 2.32095246e+00) ==> Suspected discontinuity encountered at r=1.65000170e+00 (|T^5| = 2.05528765e+00) ==> Suspected discontinuity encountered at r=1.66000170e+00 (|T^5| = 1.81784564e+00) ==> Suspected discontinuity encountered at r=1.67000170e+00 (|T^5| = 1.62264877e+00) ==> Suspected discontinuity encountered at r=1.68000170e+00 (|T^5| = 1.42967004e+00) ==> Suspected discontinuity encountered at r=1.69000170e+00 (|T^5| = 1.27453345e+00) ==> Suspected discontinuity encountered at r=1.70000170e+00 (|T^5| = 1.13344383e+00) ==> Suspected discontinuity encountered at r=1.71000170e+00 (|T^5| = 1.01888761e+00) ----------------------------------------------------------------------------------------------------- DIMER Cm--Tm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.59000404e+00 -9.91358856e-01 33 66 none Cutoff separation: 1.27933500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 4.54259157e-04 ** NO ** 2nd-Deriv -2.48458322e-04 ** NO ** 3rd-Deriv 1.55197430e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.79500,12.79335] at 1100 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CmTm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CmTm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CmTm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CmTm.dat") ==> Suspected discontinuity encountered at r=1.81500202e+00 (|T^5| = 1.44464020e+00) ==> Suspected discontinuity encountered at r=1.82500202e+00 (|T^5| = 1.30911181e+00) ==> Suspected discontinuity encountered at r=1.83500202e+00 (|T^5| = 1.17045937e+00) ==> Suspected discontinuity encountered at r=1.84500202e+00 (|T^5| = 1.04221205e+00) ----------------------------------------------------------------------------------------------------- DIMER Cm--Ts ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.34000368e+00 -1.53347470e+00 33 66 none Cutoff separation: 1.19024500e+01 -1.93344646e-12 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.93344646e-12 yes 1st-Deriv 7.55261042e-04 ** NO ** 2nd-Deriv -4.43993762e-04 ** NO ** 3rd-Deriv 2.98218610e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.67000,11.90245] at 1024 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CmTs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CmTs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CmTs.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CmTs.dat") ==> Suspected discontinuity encountered at r=1.69000184e+00 (|T^5| = 3.93191595e+00) ==> Suspected discontinuity encountered at r=1.70000184e+00 (|T^5| = 3.49141130e+00) ==> Suspected discontinuity encountered at r=1.71000184e+00 (|T^5| = 3.14889214e+00) ==> Suspected discontinuity encountered at r=1.72000184e+00 (|T^5| = 2.71867968e+00) ==> Suspected discontinuity encountered at r=1.73000184e+00 (|T^5| = 2.46928531e+00) ==> Suspected discontinuity encountered at r=1.74000184e+00 (|T^5| = 2.21185253e+00) ==> Suspected discontinuity encountered at r=1.75000184e+00 (|T^5| = 1.95882224e+00) ==> Suspected discontinuity encountered at r=1.76000184e+00 (|T^5| = 1.74243425e+00) ==> Suspected discontinuity encountered at r=1.77000184e+00 (|T^5| = 1.57254366e+00) ==> Suspected discontinuity encountered at r=1.78000184e+00 (|T^5| = 1.38202811e+00) ==> Suspected discontinuity encountered at r=1.79000184e+00 (|T^5| = 1.26184559e+00) ==> Suspected discontinuity encountered at r=1.80000184e+00 (|T^5| = 1.11239625e+00) ==> Suspected discontinuity encountered at r=1.18700018e+01 (|T^5| = 1.32822712e+01) ----------------------------------------------------------------------------------------------------- DIMER Cm--U ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.64999964e+00 -1.17946414e+00 34 68 none Cutoff separation: 1.30071500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 5.31569395e-04 ** NO ** 2nd-Deriv -2.85954297e-04 ** NO ** 3rd-Deriv 1.75740806e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.82500,13.00715] at 1119 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CmU.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CmU.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CmU.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CmU.dat") ==> Suspected discontinuity encountered at r=1.84499982e+00 (|T^5| = 1.52541854e+00) ==> Suspected discontinuity encountered at r=1.85499982e+00 (|T^5| = 1.35870802e+00) ==> Suspected discontinuity encountered at r=1.86499982e+00 (|T^5| = 1.23102430e+00) ==> Suspected discontinuity encountered at r=1.87499982e+00 (|T^5| = 1.11426152e+00) ==> Suspected discontinuity encountered at r=1.29749998e+01 (|T^5| = 7.46507417e+00) ----------------------------------------------------------------------------------------------------- DIMER Cm--V ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.22000127e+00 -2.27836898e+00 34 68 none Cutoff separation: 1.14748000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.16395925e-03 ** NO ** 2nd-Deriv -7.09764320e-04 ** NO ** 3rd-Deriv 4.94440752e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.61000,11.47480] at 987 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CmV.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CmV.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CmV.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CmV.dat") ==> Suspected discontinuity encountered at r=1.63000063e+00 (|T^5| = 7.78455541e+00) ==> Suspected discontinuity encountered at r=1.64000063e+00 (|T^5| = 6.82079393e+00) ==> Suspected discontinuity encountered at r=1.65000063e+00 (|T^5| = 6.08925410e+00) ==> Suspected discontinuity encountered at r=1.66000063e+00 (|T^5| = 5.37175859e+00) ==> Suspected discontinuity encountered at r=1.67000063e+00 (|T^5| = 4.78298419e+00) ==> Suspected discontinuity encountered at r=1.68000063e+00 (|T^5| = 4.23596343e+00) ==> Suspected discontinuity encountered at r=1.69000063e+00 (|T^5| = 3.74289984e+00) ==> Suspected discontinuity encountered at r=1.70000063e+00 (|T^5| = 3.37075521e+00) ==> Suspected discontinuity encountered at r=1.71000063e+00 (|T^5| = 3.01018711e+00) ==> Suspected discontinuity encountered at r=1.72000063e+00 (|T^5| = 2.58059033e+00) ==> Suspected discontinuity encountered at r=1.73000063e+00 (|T^5| = 2.39201767e+00) ==> Suspected discontinuity encountered at r=1.74000063e+00 (|T^5| = 2.11349781e+00) ==> Suspected discontinuity encountered at r=1.75000063e+00 (|T^5| = 1.85721968e+00) ==> Suspected discontinuity encountered at r=1.76000063e+00 (|T^5| = 1.69095458e+00) ==> Suspected discontinuity encountered at r=1.77000063e+00 (|T^5| = 1.48913943e+00) ==> Suspected discontinuity encountered at r=1.78000063e+00 (|T^5| = 1.33750638e+00) ==> Suspected discontinuity encountered at r=1.79000063e+00 (|T^5| = 1.19925969e+00) ==> Suspected discontinuity encountered at r=1.80000063e+00 (|T^5| = 1.06370000e+00) ----------------------------------------------------------------------------------------------------- DIMER Cm--W ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.31000028e+00 -3.59787721e+00 33 66 none Cutoff separation: 1.17955000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.78810618e-03 ** NO ** 2nd-Deriv -1.06071460e-03 ** NO ** 3rd-Deriv 7.18722539e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.65500,11.79550] at 1015 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CmW.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CmW.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CmW.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CmW.dat") ==> Suspected discontinuity encountered at r=1.67500014e+00 (|T^5| = 9.85712438e+00) ==> Suspected discontinuity encountered at r=1.68500014e+00 (|T^5| = 8.84962474e+00) ==> Suspected discontinuity encountered at r=1.69500014e+00 (|T^5| = 7.69343685e+00) ==> Suspected discontinuity encountered at r=1.70500014e+00 (|T^5| = 7.10344603e+00) ==> Suspected discontinuity encountered at r=1.71500014e+00 (|T^5| = 6.07672427e+00) ==> Suspected discontinuity encountered at r=1.72500014e+00 (|T^5| = 5.46629898e+00) ==> Suspected discontinuity encountered at r=1.73500014e+00 (|T^5| = 4.95025740e+00) ==> Suspected discontinuity encountered at r=1.74500014e+00 (|T^5| = 4.34567195e+00) ==> Suspected discontinuity encountered at r=1.75500014e+00 (|T^5| = 3.92733165e+00) ==> Suspected discontinuity encountered at r=1.76500014e+00 (|T^5| = 3.44425358e+00) ==> Suspected discontinuity encountered at r=1.77500014e+00 (|T^5| = 3.13753211e+00) ==> Suspected discontinuity encountered at r=1.78500014e+00 (|T^5| = 2.76325255e+00) ==> Suspected discontinuity encountered at r=1.79500014e+00 (|T^5| = 2.49206658e+00) ==> Suspected discontinuity encountered at r=1.80500014e+00 (|T^5| = 2.23611981e+00) ==> Suspected discontinuity encountered at r=1.81500014e+00 (|T^5| = 1.96463619e+00) ==> Suspected discontinuity encountered at r=1.82500014e+00 (|T^5| = 1.81954591e+00) ==> Suspected discontinuity encountered at r=1.83500014e+00 (|T^5| = 1.57267271e+00) ==> Suspected discontinuity encountered at r=1.84500014e+00 (|T^5| = 1.45991096e+00) ==> Suspected discontinuity encountered at r=1.85500014e+00 (|T^5| = 1.27256648e+00) ==> Suspected discontinuity encountered at r=1.86500014e+00 (|T^5| = 1.17049115e+00) ==> Suspected discontinuity encountered at r=1.87500014e+00 (|T^5| = 1.03689567e+00) ==> Suspected discontinuity encountered at r=1.17650001e+01 (|T^5| = 6.44708115e+00) ----------------------------------------------------------------------------------------------------- DIMER Cm--Xe ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.09000332e+00 -2.12251652e-01 34 68 none Cutoff separation: 1.10115350e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.12995993e-04 ** NO ** 2nd-Deriv -7.18013864e-05 ** NO ** 3rd-Deriv 5.21220939e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.54500,11.01154] at 947 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CmXe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CmXe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CmXe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CmXe.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Cm--Y ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.59000404e+00 -2.28137174e+00 33 66 none Cutoff separation: 1.27933500e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.04536717e-03 ** NO ** 2nd-Deriv -5.71766512e-04 ** NO ** 3rd-Deriv 3.57149209e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.79500,12.79335] at 1100 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CmY.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CmY.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CmY.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CmY.dat") ==> Suspected discontinuity encountered at r=1.81500202e+00 (|T^5| = 3.32649398e+00) ==> Suspected discontinuity encountered at r=1.82500202e+00 (|T^5| = 3.00845308e+00) ==> Suspected discontinuity encountered at r=1.83500202e+00 (|T^5| = 2.69898222e+00) ==> Suspected discontinuity encountered at r=1.84500202e+00 (|T^5| = 2.39293561e+00) ==> Suspected discontinuity encountered at r=1.85500202e+00 (|T^5| = 2.20376591e+00) ==> Suspected discontinuity encountered at r=1.86500202e+00 (|T^5| = 1.91834078e+00) ==> Suspected discontinuity encountered at r=1.87500202e+00 (|T^5| = 1.75769279e+00) ==> Suspected discontinuity encountered at r=1.88500202e+00 (|T^5| = 1.58501512e+00) ==> Suspected discontinuity encountered at r=1.89500202e+00 (|T^5| = 1.39819950e+00) ==> Suspected discontinuity encountered at r=1.90500202e+00 (|T^5| = 1.28992645e+00) ==> Suspected discontinuity encountered at r=1.91500202e+00 (|T^5| = 1.14748628e+00) ==> Suspected discontinuity encountered at r=1.92500202e+00 (|T^5| = 1.02404026e+00) ----------------------------------------------------------------------------------------------------- DIMER Cm--Yb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.56000063e+00 -4.95904799e-01 33 66 none Cutoff separation: 1.26864000e+01 -2.03498514e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.03498514e-13 yes 1st-Deriv 2.29151822e-04 ** NO ** 2nd-Deriv -1.26386609e-04 ** NO ** 3rd-Deriv 7.96447030e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.78000,12.68640] at 1091 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CmYb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CmYb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CmYb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CmYb.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Cm--Zn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.90999970e+00 -6.01032187e-01 34 68 none Cutoff separation: 1.03700850e+01 -1.28310622e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.28310622e-12 yes 1st-Deriv 3.39760223e-04 ** NO ** 2nd-Deriv -2.29248429e-04 ** NO ** 3rd-Deriv 1.76733261e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.45500,10.37008] at 892 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CmZn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CmZn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CmZn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CmZn.dat") ==> Suspected discontinuity encountered at r=1.47499985e+00 (|T^5| = 4.45162657e+00) ==> Suspected discontinuity encountered at r=1.48499985e+00 (|T^5| = 3.87906605e+00) ==> Suspected discontinuity encountered at r=1.49499985e+00 (|T^5| = 3.40971001e+00) ==> Suspected discontinuity encountered at r=1.50499985e+00 (|T^5| = 2.96739254e+00) ==> Suspected discontinuity encountered at r=1.51499985e+00 (|T^5| = 2.61271676e+00) ==> Suspected discontinuity encountered at r=1.52499985e+00 (|T^5| = 2.28631581e+00) ==> Suspected discontinuity encountered at r=1.53499985e+00 (|T^5| = 2.00700625e+00) ==> Suspected discontinuity encountered at r=1.54499985e+00 (|T^5| = 1.76563567e+00) ==> Suspected discontinuity encountered at r=1.55499985e+00 (|T^5| = 1.54799958e+00) ==> Suspected discontinuity encountered at r=1.56499985e+00 (|T^5| = 1.36594902e+00) ==> Suspected discontinuity encountered at r=1.57499985e+00 (|T^5| = 1.20367894e+00) ==> Suspected discontinuity encountered at r=1.58499985e+00 (|T^5| = 1.05626387e+00) ----------------------------------------------------------------------------------------------------- DIMER Cm--Zr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.44000383e+00 -2.39913210e+00 33 66 none Cutoff separation: 1.22588000e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.14726892e-03 ** NO ** 2nd-Deriv -6.54850682e-04 ** NO ** 3rd-Deriv 4.26920967e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.72000,12.25880] at 1054 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CmZr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CmZr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CmZr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CmZr.dat") ==> Suspected discontinuity encountered at r=1.74000192e+00 (|T^5| = 4.94910594e+00) ==> Suspected discontinuity encountered at r=1.75000192e+00 (|T^5| = 4.33554262e+00) ==> Suspected discontinuity encountered at r=1.76000192e+00 (|T^5| = 3.88621588e+00) ==> Suspected discontinuity encountered at r=1.77000192e+00 (|T^5| = 3.53838771e+00) ==> Suspected discontinuity encountered at r=1.78000192e+00 (|T^5| = 3.05263012e+00) ==> Suspected discontinuity encountered at r=1.79000192e+00 (|T^5| = 2.81319980e+00) ==> Suspected discontinuity encountered at r=1.80000192e+00 (|T^5| = 2.49789104e+00) ==> Suspected discontinuity encountered at r=1.81000192e+00 (|T^5| = 2.19846609e+00) ==> Suspected discontinuity encountered at r=1.82000192e+00 (|T^5| = 2.03808336e+00) ==> Suspected discontinuity encountered at r=1.83000192e+00 (|T^5| = 1.75128061e+00) ==> Suspected discontinuity encountered at r=1.84000192e+00 (|T^5| = 1.63171808e+00) ==> Suspected discontinuity encountered at r=1.85000192e+00 (|T^5| = 1.44078905e+00) ==> Suspected discontinuity encountered at r=1.86000192e+00 (|T^5| = 1.27939609e+00) ==> Suspected discontinuity encountered at r=1.87000192e+00 (|T^5| = 1.17469577e+00) ==> Suspected discontinuity encountered at r=1.88000192e+00 (|T^5| = 1.04281223e+00) ----------------------------------------------------------------------------------------------------- DIMER Cn--Co ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.47999571e+00 -2.28299345e-01 32 64 none Cutoff separation: 8.83771499e+00 -9.72023026e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -9.72023026e-13 yes 1st-Deriv 1.51434091e-04 ** NO ** 2nd-Deriv -1.19894652e-04 ** NO ** 3rd-Deriv 1.08456122e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.24000,8.83771] at 760 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CnCo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CnCo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CnCo.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CnCo.dat") ==> Suspected discontinuity encountered at r=1.25999785e+00 (|T^5| = 5.73573249e+00) ==> Suspected discontinuity encountered at r=1.26999785e+00 (|T^5| = 4.89935349e+00) ==> Suspected discontinuity encountered at r=1.27999785e+00 (|T^5| = 4.18638214e+00) ==> Suspected discontinuity encountered at r=1.28999785e+00 (|T^5| = 3.58991164e+00) ==> Suspected discontinuity encountered at r=1.29999785e+00 (|T^5| = 3.07260872e+00) ==> Suspected discontinuity encountered at r=1.30999785e+00 (|T^5| = 2.64085339e+00) ==> Suspected discontinuity encountered at r=1.31999785e+00 (|T^5| = 2.26840566e+00) ==> Suspected discontinuity encountered at r=1.32999785e+00 (|T^5| = 1.94961553e+00) ==> Suspected discontinuity encountered at r=1.33999785e+00 (|T^5| = 1.68278990e+00) ==> Suspected discontinuity encountered at r=1.34999785e+00 (|T^5| = 1.44636907e+00) ==> Suspected discontinuity encountered at r=1.35999785e+00 (|T^5| = 1.25293901e+00) ==> Suspected discontinuity encountered at r=1.36999785e+00 (|T^5| = 1.07950613e+00) ----------------------------------------------------------------------------------------------------- DIMER Cn--Cr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.60999926e+00 -2.50379735e-01 32 64 none Cutoff separation: 9.30098000e+00 -6.15441021e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -6.15441021e-13 yes 1st-Deriv 1.57809764e-04 ** NO ** 2nd-Deriv -1.18719295e-04 ** NO ** 3rd-Deriv 1.02043855e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.30500,9.30098] at 800 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CnCr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CnCr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CnCr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CnCr.dat") ==> Suspected discontinuity encountered at r=1.32499963e+00 (|T^5| = 4.25833443e+00) ==> Suspected discontinuity encountered at r=1.33499963e+00 (|T^5| = 3.66808435e+00) ==> Suspected discontinuity encountered at r=1.34499963e+00 (|T^5| = 3.15954207e+00) ==> Suspected discontinuity encountered at r=1.35499963e+00 (|T^5| = 2.72532286e+00) ==> Suspected discontinuity encountered at r=1.36499963e+00 (|T^5| = 2.35393880e+00) ==> Suspected discontinuity encountered at r=1.37499963e+00 (|T^5| = 2.03581798e+00) ==> Suspected discontinuity encountered at r=1.38499963e+00 (|T^5| = 1.76085709e+00) ==> Suspected discontinuity encountered at r=1.39499963e+00 (|T^5| = 1.52650086e+00) ==> Suspected discontinuity encountered at r=1.40499963e+00 (|T^5| = 1.32256388e+00) ==> Suspected discontinuity encountered at r=1.41499963e+00 (|T^5| = 1.14991610e+00) ----------------------------------------------------------------------------------------------------- DIMER Cn--Cs ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.66000078e+00 -1.30368729e-01 34 68 none Cutoff separation: 1.30427350e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 5.85966932e-05 ** NO ** 2nd-Deriv -3.14357427e-05 ** NO ** 3rd-Deriv 1.92643289e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.83000,13.04274] at 1122 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CnCs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CnCs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CnCs.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CnCs.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Cn--Cu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.53999692e+00 -2.88801391e-01 32 64 none Cutoff separation: 9.05153000e+00 -5.34495408e-15 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -5.34495408e-15 yes 1st-Deriv 1.87041428e-04 ** NO ** 2nd-Deriv -1.44587904e-04 ** NO ** 3rd-Deriv 1.27703918e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.27000,9.05153] at 779 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CnCu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CnCu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CnCu.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CnCu.dat") ==> Suspected discontinuity encountered at r=1.28999846e+00 (|T^5| = 6.04232289e+00) ==> Suspected discontinuity encountered at r=1.29999846e+00 (|T^5| = 5.18654679e+00) ==> Suspected discontinuity encountered at r=1.30999846e+00 (|T^5| = 4.44342826e+00) ==> Suspected discontinuity encountered at r=1.31999846e+00 (|T^5| = 3.82898054e+00) ==> Suspected discontinuity encountered at r=1.32999846e+00 (|T^5| = 3.28574205e+00) ==> Suspected discontinuity encountered at r=1.33999846e+00 (|T^5| = 2.83106524e+00) ==> Suspected discontinuity encountered at r=1.34999846e+00 (|T^5| = 2.44498201e+00) ==> Suspected discontinuity encountered at r=1.35999846e+00 (|T^5| = 2.10634750e+00) ==> Suspected discontinuity encountered at r=1.36999846e+00 (|T^5| = 1.82210728e+00) ==> Suspected discontinuity encountered at r=1.37999846e+00 (|T^5| = 1.57589364e+00) ==> Suspected discontinuity encountered at r=1.38999846e+00 (|T^5| = 1.36274354e+00) ==> Suspected discontinuity encountered at r=1.39999846e+00 (|T^5| = 1.18457038e+00) ==> Suspected discontinuity encountered at r=1.40999846e+00 (|T^5| = 1.02398934e+00) ==> Suspected discontinuity encountered at r=9.01999846e+00 (|T^5| = 2.79769104e+00) ----------------------------------------------------------------------------------------------------- DIMER Cn--Db ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.70999941e+00 -3.83379853e-01 32 64 none Cutoff separation: 9.65733500e+00 -3.55234451e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -3.55234451e-13 yes 1st-Deriv 2.32721626e-04 ** NO ** 2nd-Deriv -1.68614762e-04 ** NO ** 3rd-Deriv 1.39583006e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.35500,9.65733] at 831 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CnDb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CnDb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CnDb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CnDb.dat") ==> Suspected discontinuity encountered at r=1.37499971e+00 (|T^5| = 4.89215381e+00) ==> Suspected discontinuity encountered at r=1.38499971e+00 (|T^5| = 4.23501974e+00) ==> Suspected discontinuity encountered at r=1.39499971e+00 (|T^5| = 3.67182384e+00) ==> Suspected discontinuity encountered at r=1.40499971e+00 (|T^5| = 3.17886169e+00) ==> Suspected discontinuity encountered at r=1.41499971e+00 (|T^5| = 2.76493354e+00) ==> Suspected discontinuity encountered at r=1.42499971e+00 (|T^5| = 2.39967884e+00) ==> Suspected discontinuity encountered at r=1.43499971e+00 (|T^5| = 2.08786345e+00) ==> Suspected discontinuity encountered at r=1.44499971e+00 (|T^5| = 1.81873556e+00) ==> Suspected discontinuity encountered at r=1.45499971e+00 (|T^5| = 1.58335035e+00) ==> Suspected discontinuity encountered at r=1.46499971e+00 (|T^5| = 1.38267956e+00) ==> Suspected discontinuity encountered at r=1.47499971e+00 (|T^5| = 1.20672338e+00) ==> Suspected discontinuity encountered at r=1.48499971e+00 (|T^5| = 1.05441755e+00) ==> Suspected discontinuity encountered at r=9.62499971e+00 (|T^5| = 4.92899795e+00) ----------------------------------------------------------------------------------------------------- DIMER Cn--Ds ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.49999799e+00 -3.39535281e-01 32 64 none Cutoff separation: 8.90898501e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.23418065e-04 ** NO ** 2nd-Deriv -1.75476654e-04 ** NO ** 3rd-Deriv 1.57345761e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.25000,8.90899] at 766 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CnDs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CnDs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CnDs.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CnDs.dat") ==> Suspected discontinuity encountered at r=1.26999899e+00 (|T^5| = 8.02035579e+00) ==> Suspected discontinuity encountered at r=1.27999899e+00 (|T^5| = 6.85861148e+00) ==> Suspected discontinuity encountered at r=1.28999899e+00 (|T^5| = 5.87769706e+00) ==> Suspected discontinuity encountered at r=1.29999899e+00 (|T^5| = 5.03453760e+00) ==> Suspected discontinuity encountered at r=1.30999899e+00 (|T^5| = 4.32420130e+00) ==> Suspected discontinuity encountered at r=1.31999899e+00 (|T^5| = 3.71295529e+00) ==> Suspected discontinuity encountered at r=1.32999899e+00 (|T^5| = 3.19718326e+00) ==> Suspected discontinuity encountered at r=1.33999899e+00 (|T^5| = 2.75162994e+00) ==> Suspected discontinuity encountered at r=1.34999899e+00 (|T^5| = 2.37300226e+00) ==> Suspected discontinuity encountered at r=1.35999899e+00 (|T^5| = 2.04848349e+00) ==> Suspected discontinuity encountered at r=1.36999899e+00 (|T^5| = 1.76991350e+00) ==> Suspected discontinuity encountered at r=1.37999899e+00 (|T^5| = 1.53113893e+00) ==> Suspected discontinuity encountered at r=1.38999899e+00 (|T^5| = 1.32461981e+00) ==> Suspected discontinuity encountered at r=1.39999899e+00 (|T^5| = 1.15057876e+00) ----------------------------------------------------------------------------------------------------- DIMER Cn--Dy ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.13999778e+00 -1.67777519e-01 33 66 none Cutoff separation: 1.11896850e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 8.78978189e-05 ** NO ** 2nd-Deriv -5.49641223e-05 ** NO ** 3rd-Deriv 3.92619171e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.57000,11.18969] at 962 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CnDy.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CnDy.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CnDy.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CnDy.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Cn--Er ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.10999998e+00 -1.73598259e-01 33 66 none Cutoff separation: 1.10827850e+01 -8.03687629e-14 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -8.03687629e-14 yes 1st-Deriv 9.18245235e-05 ** NO ** 2nd-Deriv -5.79730199e-05 ** NO ** 3rd-Deriv 4.18187693e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.55500,11.08278] at 953 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CnEr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CnEr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CnEr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CnEr.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Cn--Es ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.87000076e+00 -1.59167731e-01 34 68 none Cutoff separation: 1.02275350e+01 -6.73251385e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -6.73251385e-13 yes 1st-Deriv 9.12312516e-05 ** NO ** 2nd-Deriv -6.24149761e-05 ** NO ** 3rd-Deriv 4.87878943e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.43500,10.22753] at 880 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CnEs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CnEs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CnEs.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CnEs.dat") ==> Suspected discontinuity encountered at r=1.45500038e+00 (|T^5| = 1.30856610e+00) ==> Suspected discontinuity encountered at r=1.46500038e+00 (|T^5| = 1.14425599e+00) ==> Suspected discontinuity encountered at r=1.01950004e+01 (|T^5| = 1.72390795e+00) ----------------------------------------------------------------------------------------------------- DIMER Cn--Eu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.19999899e+00 -1.32429495e-01 34 68 none Cutoff separation: 1.14034850e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 6.80791015e-05 ** NO ** 2nd-Deriv -4.17738419e-05 ** NO ** 3rd-Deriv 2.92764451e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.60000,11.40349] at 981 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CnEu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CnEu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CnEu.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CnEu.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Cn--F ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.78999584e+00 -2.55949257e-01 30 60 none Cutoff separation: 6.37883500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.35217540e-04 ** NO ** 2nd-Deriv -2.58020968e-04 ** NO ** 3rd-Deriv 3.23304187e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [0.89500,6.37884] at 549 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CnF.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CnF.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CnF.dat") ==> Suspected discontinuity encountered at r=9.14997919e-01 (|T^5| = 3.64392948e+00) ==> Suspected discontinuity encountered at r=9.24997919e-01 (|T^5| = 2.96653371e+00) ==> Suspected discontinuity encountered at r=9.34997919e-01 (|T^5| = 2.42037178e+00) ==> Suspected discontinuity encountered at r=9.44997919e-01 (|T^5| = 1.97903061e+00) ==> Suspected discontinuity encountered at r=9.54997919e-01 (|T^5| = 1.62156874e+00) ==> Suspected discontinuity encountered at r=9.64997919e-01 (|T^5| = 1.33142540e+00) ==> Suspected discontinuity encountered at r=9.74997919e-01 (|T^5| = 1.09540340e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CnF.dat") ==> Suspected discontinuity encountered at r=9.14997919e-01 (|T^5| = 7.53524095e+01) ==> Suspected discontinuity encountered at r=9.24997919e-01 (|T^5| = 6.06908187e+01) ==> Suspected discontinuity encountered at r=9.34997919e-01 (|T^5| = 4.89846849e+01) ==> Suspected discontinuity encountered at r=9.44997919e-01 (|T^5| = 3.96331301e+01) ==> Suspected discontinuity encountered at r=9.54997919e-01 (|T^5| = 3.21375666e+01) ==> Suspected discontinuity encountered at r=9.64997919e-01 (|T^5| = 2.61120717e+01) ==> Suspected discontinuity encountered at r=9.74997919e-01 (|T^5| = 2.12683494e+01) ==> Suspected discontinuity encountered at r=9.84997919e-01 (|T^5| = 1.73520446e+01) ==> Suspected discontinuity encountered at r=9.94997919e-01 (|T^5| = 1.41907299e+01) ==> Suspected discontinuity encountered at r=1.00499792e+00 (|T^5| = 1.16271573e+01) ==> Suspected discontinuity encountered at r=1.01499792e+00 (|T^5| = 9.54536681e+00) ==> Suspected discontinuity encountered at r=1.02499792e+00 (|T^5| = 7.85084440e+00) ==> Suspected discontinuity encountered at r=1.03499792e+00 (|T^5| = 6.47042720e+00) ==> Suspected discontinuity encountered at r=1.04499792e+00 (|T^5| = 5.34199565e+00) ==> Suspected discontinuity encountered at r=1.05499792e+00 (|T^5| = 4.41839346e+00) ==> Suspected discontinuity encountered at r=1.06499792e+00 (|T^5| = 3.66097546e+00) ==> Suspected discontinuity encountered at r=1.07499792e+00 (|T^5| = 3.03897930e+00) ==> Suspected discontinuity encountered at r=1.08499792e+00 (|T^5| = 2.52645445e+00) ==> Suspected discontinuity encountered at r=1.09499792e+00 (|T^5| = 2.10475134e+00) ==> Suspected discontinuity encountered at r=1.10499792e+00 (|T^5| = 1.75519379e+00) ==> Suspected discontinuity encountered at r=1.11499792e+00 (|T^5| = 1.46715908e+00) ==> Suspected discontinuity encountered at r=1.12499792e+00 (|T^5| = 1.22779409e+00) ==> Suspected discontinuity encountered at r=1.13499792e+00 (|T^5| = 1.02899113e+00) ----------------------------------------------------------------------------------------------------- DIMER Cn--Fe ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.53999692e+00 -2.19808652e-01 32 64 none Cutoff separation: 9.05153000e+00 -4.06806208e-15 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -4.06806208e-15 yes 1st-Deriv 1.42358469e-04 ** NO ** 2nd-Deriv -1.10046812e-04 ** NO ** 3rd-Deriv 9.71962973e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.27000,9.05153] at 779 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CnFe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CnFe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CnFe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CnFe.dat") ==> Suspected discontinuity encountered at r=1.28999846e+00 (|T^5| = 4.59956783e+00) ==> Suspected discontinuity encountered at r=1.29999846e+00 (|T^5| = 3.94732337e+00) ==> Suspected discontinuity encountered at r=1.30999846e+00 (|T^5| = 3.38179137e+00) ==> Suspected discontinuity encountered at r=1.31999846e+00 (|T^5| = 2.91457657e+00) ==> Suspected discontinuity encountered at r=1.32999846e+00 (|T^5| = 2.50031506e+00) ==> Suspected discontinuity encountered at r=1.33999846e+00 (|T^5| = 2.15528666e+00) ==> Suspected discontinuity encountered at r=1.34999846e+00 (|T^5| = 1.86053834e+00) ==> Suspected discontinuity encountered at r=1.35999846e+00 (|T^5| = 1.60328377e+00) ==> Suspected discontinuity encountered at r=1.36999846e+00 (|T^5| = 1.38663849e+00) ==> Suspected discontinuity encountered at r=1.37999846e+00 (|T^5| = 1.19973100e+00) ==> Suspected discontinuity encountered at r=1.38999846e+00 (|T^5| = 1.03706164e+00) ==> Suspected discontinuity encountered at r=9.01999846e+00 (|T^5| = 2.12934119e+00) ----------------------------------------------------------------------------------------------------- DIMER Cn--Fl ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.64999820e+00 -1.77585180e-01 32 64 none Cutoff separation: 9.44353500e+00 -1.30161127e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.30161127e-13 yes 1st-Deriv 1.10238016e-04 ** NO ** 2nd-Deriv -8.16794764e-05 ** NO ** 3rd-Deriv 6.91468812e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.32500,9.44353] at 812 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CnFl.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CnFl.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CnFl.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CnFl.dat") ==> Suspected discontinuity encountered at r=1.34499910e+00 (|T^5| = 2.68891102e+00) ==> Suspected discontinuity encountered at r=1.35499910e+00 (|T^5| = 2.32216127e+00) ==> Suspected discontinuity encountered at r=1.36499910e+00 (|T^5| = 2.00210537e+00) ==> Suspected discontinuity encountered at r=1.37499910e+00 (|T^5| = 1.73386276e+00) ==> Suspected discontinuity encountered at r=1.38499910e+00 (|T^5| = 1.49919573e+00) ==> Suspected discontinuity encountered at r=1.39499910e+00 (|T^5| = 1.29960973e+00) ==> Suspected discontinuity encountered at r=1.40499910e+00 (|T^5| = 1.12578754e+00) ----------------------------------------------------------------------------------------------------- DIMER Cn--Fm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.88999742e+00 -1.64689769e-01 34 68 none Cutoff separation: 1.02987850e+01 -1.43006538e-14 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.43006538e-14 yes 1st-Deriv 9.37438455e-05 ** NO ** 2nd-Deriv -6.36902454e-05 ** NO ** 3rd-Deriv 4.94403090e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.44500,10.29878] at 886 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CnFm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CnFm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CnFm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CnFm.dat") ==> Suspected discontinuity encountered at r=1.46499871e+00 (|T^5| = 1.28648394e+00) ==> Suspected discontinuity encountered at r=1.47499871e+00 (|T^5| = 1.11914731e+00) ----------------------------------------------------------------------------------------------------- DIMER Cn--Fr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.81999652e+00 -1.23678638e-01 35 70 none Cutoff separation: 1.36129350e+01 -1.73280322e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -1.73280322e-13 yes 1st-Deriv 5.32602812e-05 ** NO ** 2nd-Deriv -2.73758639e-05 ** NO ** 3rd-Deriv 1.60771958e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.91000,13.61293] at 1171 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CnFr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CnFr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CnFr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CnFr.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Cn--Ga ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.43999677e+00 -2.08354816e-01 32 64 none Cutoff separation: 8.69517001e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.40470636e-04 ** NO ** 2nd-Deriv -1.13041117e-04 ** NO ** 3rd-Deriv 1.03855742e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.22000,8.69517] at 748 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CnGa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CnGa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CnGa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CnGa.dat") ==> Suspected discontinuity encountered at r=1.23999839e+00 (|T^5| = 5.91909797e+00) ==> Suspected discontinuity encountered at r=1.24999839e+00 (|T^5| = 5.04949092e+00) ==> Suspected discontinuity encountered at r=1.25999839e+00 (|T^5| = 4.30389347e+00) ==> Suspected discontinuity encountered at r=1.26999839e+00 (|T^5| = 3.67740127e+00) ==> Suspected discontinuity encountered at r=1.27999839e+00 (|T^5| = 3.14607541e+00) ==> Suspected discontinuity encountered at r=1.28999839e+00 (|T^5| = 2.69198928e+00) ==> Suspected discontinuity encountered at r=1.29999839e+00 (|T^5| = 2.30935699e+00) ==> Suspected discontinuity encountered at r=1.30999839e+00 (|T^5| = 1.98221474e+00) ==> Suspected discontinuity encountered at r=1.31999839e+00 (|T^5| = 1.70211212e+00) ==> Suspected discontinuity encountered at r=1.32999839e+00 (|T^5| = 1.46476162e+00) ==> Suspected discontinuity encountered at r=1.33999839e+00 (|T^5| = 1.26298465e+00) ==> Suspected discontinuity encountered at r=1.34999839e+00 (|T^5| = 1.08648189e+00) ----------------------------------------------------------------------------------------------------- DIMER Cn--Gd ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.17999672e+00 -2.92655076e-01 33 66 none Cutoff separation: 1.13322350e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.51391064e-04 ** NO ** 2nd-Deriv -9.34805633e-05 ** NO ** 3rd-Deriv 6.59203003e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.59000,11.33224] at 975 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CnGd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CnGd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CnGd.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CnGd.dat") ==> Suspected discontinuity encountered at r=1.60999836e+00 (|T^5| = 1.09484181e+00) ==> Suspected discontinuity encountered at r=1.12999984e+01 (|T^5| = 2.56561217e+00) ----------------------------------------------------------------------------------------------------- DIMER Cn--Ge ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.42000011e+00 -3.31979509e-01 33 66 none Cutoff separation: 8.62389999e+00 -1.56231403e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.56231403e-12 yes 1st-Deriv 2.25668516e-04 ** NO ** 2nd-Deriv -1.83097919e-04 ** NO ** 3rd-Deriv 1.69735986e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.21000,8.62390] at 742 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CnGe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CnGe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CnGe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CnGe.dat") ==> Suspected discontinuity encountered at r=1.23000006e+00 (|T^5| = 1.00529562e+01) ==> Suspected discontinuity encountered at r=1.24000006e+00 (|T^5| = 8.54444698e+00) ==> Suspected discontinuity encountered at r=1.25000006e+00 (|T^5| = 7.28591955e+00) ==> Suspected discontinuity encountered at r=1.26000006e+00 (|T^5| = 6.21513951e+00) ==> Suspected discontinuity encountered at r=1.27000006e+00 (|T^5| = 5.30650292e+00) ==> Suspected discontinuity encountered at r=1.28000006e+00 (|T^5| = 4.54134531e+00) ==> Suspected discontinuity encountered at r=1.29000006e+00 (|T^5| = 3.88576035e+00) ==> Suspected discontinuity encountered at r=1.30000006e+00 (|T^5| = 3.33428857e+00) ==> Suspected discontinuity encountered at r=1.31000006e+00 (|T^5| = 2.85877919e+00) ==> Suspected discontinuity encountered at r=1.32000006e+00 (|T^5| = 2.45919142e+00) ==> Suspected discontinuity encountered at r=1.33000006e+00 (|T^5| = 2.11414335e+00) ==> Suspected discontinuity encountered at r=1.34000006e+00 (|T^5| = 1.82110750e+00) ==> Suspected discontinuity encountered at r=1.35000006e+00 (|T^5| = 1.57001900e+00) ==> Suspected discontinuity encountered at r=1.36000006e+00 (|T^5| = 1.35563493e+00) ==> Suspected discontinuity encountered at r=1.37000006e+00 (|T^5| = 1.17094861e+00) ==> Suspected discontinuity encountered at r=1.38000006e+00 (|T^5| = 1.01288769e+00) ----------------------------------------------------------------------------------------------------- DIMER Cn--H ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.52999827e+00 -4.27394202e-01 29 58 none Cutoff separation: 5.45229999e+00 -3.54149609e-12 26 28 none C u t o f f S m o o t h n e s s value continuous Energy -3.54149609e-12 yes 1st-Deriv 4.59525294e-04 ** NO ** 2nd-Deriv -5.89719961e-04 ** NO ** 3rd-Deriv 8.64689804e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [0.76500,5.45230] at 469 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CnH.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CnH.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CnH.dat") ==> Suspected discontinuity encountered at r=7.84999136e-01 (|T^5| = 1.67803283e+01) ==> Suspected discontinuity encountered at r=7.94999136e-01 (|T^5| = 1.32079672e+01) ==> Suspected discontinuity encountered at r=8.04999136e-01 (|T^5| = 1.04270950e+01) ==> Suspected discontinuity encountered at r=8.14999136e-01 (|T^5| = 8.25565977e+00) ==> Suspected discontinuity encountered at r=8.24999136e-01 (|T^5| = 6.55494584e+00) ==> Suspected discontinuity encountered at r=8.34999136e-01 (|T^5| = 5.21899521e+00) ==> Suspected discontinuity encountered at r=8.44999136e-01 (|T^5| = 4.16653842e+00) ==> Suspected discontinuity encountered at r=8.54999136e-01 (|T^5| = 3.33509166e+00) ==> Suspected discontinuity encountered at r=8.64999136e-01 (|T^5| = 2.67643467e+00) ==> Suspected discontinuity encountered at r=8.74999136e-01 (|T^5| = 2.15326128e+00) ==> Suspected discontinuity encountered at r=8.84999136e-01 (|T^5| = 1.73661100e+00) ==> Suspected discontinuity encountered at r=8.94999136e-01 (|T^5| = 1.40394801e+00) ==> Suspected discontinuity encountered at r=9.04999136e-01 (|T^5| = 1.13767085e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CnH.dat") ==> Suspected discontinuity encountered at r=7.84999136e-01 (|T^5| = 4.04269829e+02) ==> Suspected discontinuity encountered at r=7.94999136e-01 (|T^5| = 3.14219525e+02) ==> Suspected discontinuity encountered at r=8.04999136e-01 (|T^5| = 2.44995097e+02) ==> Suspected discontinuity encountered at r=8.14999136e-01 (|T^5| = 1.91614909e+02) ==> Suspected discontinuity encountered at r=8.24999136e-01 (|T^5| = 1.50300850e+02) ==> Suspected discontinuity encountered at r=8.34999136e-01 (|T^5| = 1.18248949e+02) ==> Suspected discontinuity encountered at r=8.44999136e-01 (|T^5| = 9.32877080e+01) ==> Suspected discontinuity encountered at r=8.54999136e-01 (|T^5| = 7.38087675e+01) ==> Suspected discontinuity encountered at r=8.64999136e-01 (|T^5| = 5.85486064e+01) ==> Suspected discontinuity encountered at r=8.74999136e-01 (|T^5| = 4.65701829e+01) ==> Suspected discontinuity encountered at r=8.84999136e-01 (|T^5| = 3.71367670e+01) ==> Suspected discontinuity encountered at r=8.94999136e-01 (|T^5| = 2.96917129e+01) ==> Suspected discontinuity encountered at r=9.04999136e-01 (|T^5| = 2.37938817e+01) ==> Suspected discontinuity encountered at r=9.14999136e-01 (|T^5| = 1.91175153e+01) ==> Suspected discontinuity encountered at r=9.24999136e-01 (|T^5| = 1.53950313e+01) ==> Suspected discontinuity encountered at r=9.34999136e-01 (|T^5| = 1.24252754e+01) ==> Suspected discontinuity encountered at r=9.44999136e-01 (|T^5| = 1.00529978e+01) ==> Suspected discontinuity encountered at r=9.54999136e-01 (|T^5| = 8.15015691e+00) ==> Suspected discontinuity encountered at r=9.64999136e-01 (|T^5| = 6.62250065e+00) ==> Suspected discontinuity encountered at r=9.74999136e-01 (|T^5| = 5.39254485e+00) ==> Suspected discontinuity encountered at r=9.84999136e-01 (|T^5| = 4.40020720e+00) ==> Suspected discontinuity encountered at r=9.94999136e-01 (|T^5| = 3.59763752e+00) ==> Suspected discontinuity encountered at r=1.00499914e+00 (|T^5| = 2.94745908e+00) ==> Suspected discontinuity encountered at r=1.01499914e+00 (|T^5| = 2.41953047e+00) ==> Suspected discontinuity encountered at r=1.02499914e+00 (|T^5| = 1.98990285e+00) ==> Suspected discontinuity encountered at r=1.03499914e+00 (|T^5| = 1.63968853e+00) ==> Suspected discontinuity encountered at r=1.04499914e+00 (|T^5| = 1.35368373e+00) ==> Suspected discontinuity encountered at r=1.05499914e+00 (|T^5| = 1.11926346e+00) ----------------------------------------------------------------------------------------------------- DIMER Cn--He ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.49999823e+00 -6.19926808e-03 29 58 none Cutoff separation: 5.34539000e+00 -1.13422794e-14 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.13422794e-14 yes 1st-Deriv 6.79864671e-06 ** NO ** 2nd-Deriv -8.89936925e-06 ** NO ** 3rd-Deriv 1.33098778e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [0.75000,5.34539] at 460 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CnHe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CnHe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CnHe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CnHe.dat") ==> Suspected discontinuity encountered at r=7.69999115e-01 (|T^5| = 6.78771467e+00) ==> Suspected discontinuity encountered at r=7.79999115e-01 (|T^5| = 5.25025041e+00) ==> Suspected discontinuity encountered at r=7.89999115e-01 (|T^5| = 4.07430567e+00) ==> Suspected discontinuity encountered at r=7.99999115e-01 (|T^5| = 3.17174730e+00) ==> Suspected discontinuity encountered at r=8.09999115e-01 (|T^5| = 2.47682048e+00) ==> Suspected discontinuity encountered at r=8.19999115e-01 (|T^5| = 1.93998672e+00) ==> Suspected discontinuity encountered at r=8.29999115e-01 (|T^5| = 1.52401643e+00) ==> Suspected discontinuity encountered at r=8.39999115e-01 (|T^5| = 1.20063589e+00) ----------------------------------------------------------------------------------------------------- DIMER Cn--Hf ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.97000090e+00 -3.70268806e-01 34 68 none Cutoff separation: 1.05838850e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.05085060e-04 ** NO ** 2nd-Deriv -1.35587816e-04 ** NO ** 3rd-Deriv 1.02381230e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.48500,10.58389] at 910 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CnHf.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CnHf.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CnHf.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CnHf.dat") ==> Suspected discontinuity encountered at r=1.50500045e+00 (|T^5| = 2.35270888e+00) ==> Suspected discontinuity encountered at r=1.51500045e+00 (|T^5| = 2.04465727e+00) ==> Suspected discontinuity encountered at r=1.52500045e+00 (|T^5| = 1.80411068e+00) ==> Suspected discontinuity encountered at r=1.53500045e+00 (|T^5| = 1.57785764e+00) ==> Suspected discontinuity encountered at r=1.54500045e+00 (|T^5| = 1.39051791e+00) ==> Suspected discontinuity encountered at r=1.55500045e+00 (|T^5| = 1.21878433e+00) ==> Suspected discontinuity encountered at r=1.56500045e+00 (|T^5| = 1.07632884e+00) ----------------------------------------------------------------------------------------------------- DIMER Cn--Hg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.53999692e+00 -4.30414401e-02 32 64 none Cutoff separation: 9.05152999e+00 -1.39948755e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.39948755e-13 yes 1st-Deriv 2.78756706e-05 ** NO ** 2nd-Deriv -2.15486208e-05 ** NO ** 3rd-Deriv 1.90323195e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.27000,9.05153] at 779 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CnHg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CnHg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CnHg.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CnHg.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Cn--Ho ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.13999778e+00 -1.67777519e-01 33 66 none Cutoff separation: 1.11896850e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 8.78978189e-05 ** NO ** 2nd-Deriv -5.49641223e-05 ** NO ** 3rd-Deriv 3.92619171e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.57000,11.18969] at 962 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CnHo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CnHo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CnHo.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CnHo.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Cn--Hs ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.55999919e+00 -3.95591446e-01 32 64 none Cutoff separation: 9.12280001e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.54203715e-04 ** NO ** 2nd-Deriv -1.94969397e-04 ** NO ** 3rd-Deriv 1.70767556e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.28000,9.12280] at 785 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CnHs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CnHs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CnHs.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CnHs.dat") ==> Suspected discontinuity encountered at r=1.29999960e+00 (|T^5| = 7.80179046e+00) ==> Suspected discontinuity encountered at r=1.30999960e+00 (|T^5| = 6.69416490e+00) ==> Suspected discontinuity encountered at r=1.31999960e+00 (|T^5| = 5.75650927e+00) ==> Suspected discontinuity encountered at r=1.32999960e+00 (|T^5| = 4.94529475e+00) ==> Suspected discontinuity encountered at r=1.33999960e+00 (|T^5| = 4.26644715e+00) ==> Suspected discontinuity encountered at r=1.34999960e+00 (|T^5| = 3.67327754e+00) ==> Suspected discontinuity encountered at r=1.35999960e+00 (|T^5| = 3.17279189e+00) ==> Suspected discontinuity encountered at r=1.36999960e+00 (|T^5| = 2.74371266e+00) ==> Suspected discontinuity encountered at r=1.37999960e+00 (|T^5| = 2.36760553e+00) ==> Suspected discontinuity encountered at r=1.38999960e+00 (|T^5| = 2.05545852e+00) ==> Suspected discontinuity encountered at r=1.39999960e+00 (|T^5| = 1.77942325e+00) ==> Suspected discontinuity encountered at r=1.40999960e+00 (|T^5| = 1.54366016e+00) ==> Suspected discontinuity encountered at r=1.41999960e+00 (|T^5| = 1.34183203e+00) ==> Suspected discontinuity encountered at r=1.42999960e+00 (|T^5| = 1.16544824e+00) ==> Suspected discontinuity encountered at r=1.43999960e+00 (|T^5| = 1.01551146e+00) ==> Suspected discontinuity encountered at r=9.08999960e+00 (|T^5| = 3.70661984e+00) ----------------------------------------------------------------------------------------------------- DIMER Cn--I ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.60999927e+00 -2.50590633e-01 32 64 none Cutoff separation: 9.30098000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.57942632e-04 ** NO ** 2nd-Deriv -1.18824366e-04 ** NO ** 3rd-Deriv 1.02096814e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.30500,9.30098] at 800 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CnI.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CnI.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CnI.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CnI.dat") ==> Suspected discontinuity encountered at r=1.32499963e+00 (|T^5| = 4.26683746e+00) ==> Suspected discontinuity encountered at r=1.33499963e+00 (|T^5| = 3.66753271e+00) ==> Suspected discontinuity encountered at r=1.34499963e+00 (|T^5| = 3.16300285e+00) ==> Suspected discontinuity encountered at r=1.35499963e+00 (|T^5| = 2.72848468e+00) ==> Suspected discontinuity encountered at r=1.36499963e+00 (|T^5| = 2.35573424e+00) ==> Suspected discontinuity encountered at r=1.37499963e+00 (|T^5| = 2.03612705e+00) ==> Suspected discontinuity encountered at r=1.38499963e+00 (|T^5| = 1.76521240e+00) ==> Suspected discontinuity encountered at r=1.39499963e+00 (|T^5| = 1.52411070e+00) ==> Suspected discontinuity encountered at r=1.40499963e+00 (|T^5| = 1.32676740e+00) ==> Suspected discontinuity encountered at r=1.41499963e+00 (|T^5| = 1.14884867e+00) ----------------------------------------------------------------------------------------------------- DIMER Cn--In ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.63999707e+00 -1.81922493e-01 32 64 none Cutoff separation: 9.40788500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.13359052e-04 ** NO ** 2nd-Deriv -8.43181320e-05 ** NO ** 3rd-Deriv 7.16126071e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.32000,9.40789] at 809 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CnIn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CnIn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CnIn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CnIn.dat") ==> Suspected discontinuity encountered at r=1.33999853e+00 (|T^5| = 2.83671755e+00) ==> Suspected discontinuity encountered at r=1.34999853e+00 (|T^5| = 2.44577102e+00) ==> Suspected discontinuity encountered at r=1.35999853e+00 (|T^5| = 2.10958074e+00) ==> Suspected discontinuity encountered at r=1.36999853e+00 (|T^5| = 1.82517629e+00) ==> Suspected discontinuity encountered at r=1.37999853e+00 (|T^5| = 1.57793339e+00) ==> Suspected discontinuity encountered at r=1.38999853e+00 (|T^5| = 1.36528347e+00) ==> Suspected discontinuity encountered at r=1.39999853e+00 (|T^5| = 1.18473605e+00) ==> Suspected discontinuity encountered at r=1.40999853e+00 (|T^5| = 1.02760017e+00) ----------------------------------------------------------------------------------------------------- DIMER Cn--Ir ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.62999593e+00 -3.88652213e-01 32 64 none Cutoff separation: 9.37223500e+00 -1.05426854e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.05426854e-12 yes 1st-Deriv 2.43098775e-04 ** NO ** 2nd-Deriv -1.81491274e-04 ** NO ** 3rd-Deriv 1.54812784e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.31500,9.37223] at 806 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CnIr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CnIr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CnIr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CnIr.dat") ==> Suspected discontinuity encountered at r=1.33499797e+00 (|T^5| = 6.24574582e+00) ==> Suspected discontinuity encountered at r=1.34499797e+00 (|T^5| = 5.37209860e+00) ==> Suspected discontinuity encountered at r=1.35499797e+00 (|T^5| = 4.63629540e+00) ==> Suspected discontinuity encountered at r=1.36499797e+00 (|T^5| = 4.00596049e+00) ==> Suspected discontinuity encountered at r=1.37499797e+00 (|T^5| = 3.46348586e+00) ==> Suspected discontinuity encountered at r=1.38499797e+00 (|T^5| = 2.99311964e+00) ==> Suspected discontinuity encountered at r=1.39499797e+00 (|T^5| = 2.60041699e+00) ==> Suspected discontinuity encountered at r=1.40499797e+00 (|T^5| = 2.24852544e+00) ==> Suspected discontinuity encountered at r=1.41499797e+00 (|T^5| = 1.95360857e+00) ==> Suspected discontinuity encountered at r=1.42499797e+00 (|T^5| = 1.70153446e+00) ==> Suspected discontinuity encountered at r=1.43499797e+00 (|T^5| = 1.47385142e+00) ==> Suspected discontinuity encountered at r=1.44499797e+00 (|T^5| = 1.28889434e+00) ==> Suspected discontinuity encountered at r=1.45499797e+00 (|T^5| = 1.11863210e+00) ----------------------------------------------------------------------------------------------------- DIMER Cn--K ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.24999906e+00 -1.50031472e-01 33 66 none Cutoff separation: 1.15816850e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 7.59403930e-05 ** NO ** 2nd-Deriv -4.58797307e-05 ** NO ** 3rd-Deriv 3.16626889e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.62500,11.58169] at 996 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CnK.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CnK.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CnK.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CnK.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Cn--Kr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.38000118e+00 -2.65864970e-02 33 66 none Cutoff separation: 8.48135500e+00 -2.21029656e-14 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -2.21029656e-14 yes 1st-Deriv 1.83764162e-05 ** NO ** 2nd-Deriv -1.51604371e-05 ** NO ** 3rd-Deriv 1.42902795e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.19000,8.48135] at 730 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CnKr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CnKr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CnKr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CnKr.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Cn--La ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.28999800e+00 -3.19321414e-01 33 66 none Cutoff separation: 1.17242350e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.59662671e-04 ** NO ** 2nd-Deriv -9.52917716e-05 ** NO ** 3rd-Deriv 6.49505802e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.64500,11.72424] at 1008 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CnLa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CnLa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CnLa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CnLa.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Cn--Li ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.49999799e+00 -2.06929517e-01 32 64 none Cutoff separation: 8.90898501e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.36161969e-04 ** NO ** 2nd-Deriv -1.06944113e-04 ** NO ** 3rd-Deriv 9.58942537e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.25000,8.90899] at 766 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CnLi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CnLi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CnLi.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CnLi.dat") ==> Suspected discontinuity encountered at r=1.26999899e+00 (|T^5| = 4.88823102e+00) ==> Suspected discontinuity encountered at r=1.27999899e+00 (|T^5| = 4.18003884e+00) ==> Suspected discontinuity encountered at r=1.28999899e+00 (|T^5| = 3.58185038e+00) ==> Suspected discontinuity encountered at r=1.29999899e+00 (|T^5| = 3.06869981e+00) ==> Suspected discontinuity encountered at r=1.30999899e+00 (|T^5| = 2.63500622e+00) ==> Suspected discontinuity encountered at r=1.31999899e+00 (|T^5| = 2.26313962e+00) ==> Suspected discontinuity encountered at r=1.32999899e+00 (|T^5| = 1.94827401e+00) ==> Suspected discontinuity encountered at r=1.33999899e+00 (|T^5| = 1.67718877e+00) ==> Suspected discontinuity encountered at r=1.34999899e+00 (|T^5| = 1.44616206e+00) ==> Suspected discontinuity encountered at r=1.35999899e+00 (|T^5| = 1.24832508e+00) ==> Suspected discontinuity encountered at r=1.36999899e+00 (|T^5| = 1.07892688e+00) ----------------------------------------------------------------------------------------------------- DIMER Cn--Lr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.82999622e+00 -2.29381822e-01 34 68 none Cutoff separation: 1.00849850e+01 -2.62335238e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -2.62335238e-13 yes 1st-Deriv 1.33333931e-04 ** NO ** 2nd-Deriv -9.25084869e-05 ** NO ** 3rd-Deriv 7.33331882e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.41500,10.08498] at 867 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CnLr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CnLr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CnLr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CnLr.dat") ==> Suspected discontinuity encountered at r=1.43499811e+00 (|T^5| = 2.09677761e+00) ==> Suspected discontinuity encountered at r=1.44499811e+00 (|T^5| = 1.83117873e+00) ==> Suspected discontinuity encountered at r=1.45499811e+00 (|T^5| = 1.59405880e+00) ==> Suspected discontinuity encountered at r=1.46499811e+00 (|T^5| = 1.39237175e+00) ==> Suspected discontinuity encountered at r=1.47499811e+00 (|T^5| = 1.21243322e+00) ==> Suspected discontinuity encountered at r=1.48499811e+00 (|T^5| = 1.06398339e+00) ----------------------------------------------------------------------------------------------------- DIMER Cn--Lu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.08999771e+00 -2.41789665e-01 34 68 none Cutoff separation: 1.10114850e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.28723776e-04 ** NO ** 2nd-Deriv -8.17957382e-05 ** NO ** 3rd-Deriv 5.93769831e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.54500,11.01149] at 947 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CnLu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CnLu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CnLu.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CnLu.dat") ==> Suspected discontinuity encountered at r=1.56499885e+00 (|T^5| = 1.13183652e+00) ----------------------------------------------------------------------------------------------------- DIMER Cn--Lv ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.97000091e+00 -2.64080448e-01 34 68 none Cutoff separation: 1.05838850e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.46269237e-04 ** NO ** 2nd-Deriv -9.66984830e-05 ** NO ** 3rd-Deriv 7.29972119e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.48500,10.58389] at 910 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CnLv.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CnLv.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CnLv.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CnLv.dat") ==> Suspected discontinuity encountered at r=1.50500046e+00 (|T^5| = 1.67543468e+00) ==> Suspected discontinuity encountered at r=1.51500046e+00 (|T^5| = 1.45925112e+00) ==> Suspected discontinuity encountered at r=1.52500046e+00 (|T^5| = 1.28788993e+00) ==> Suspected discontinuity encountered at r=1.53500046e+00 (|T^5| = 1.12544291e+00) ----------------------------------------------------------------------------------------------------- DIMER Cn--Mc ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.83999735e+00 -2.76332050e-01 34 68 none Cutoff separation: 1.01205850e+01 -5.73474970e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -5.73474970e-13 yes 1st-Deriv 1.60063722e-04 ** NO ** 2nd-Deriv -1.10663255e-04 ** NO ** 3rd-Deriv 8.74162278e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.42000,10.12058] at 871 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CnMc.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CnMc.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CnMc.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CnMc.dat") ==> Suspected discontinuity encountered at r=1.43999868e+00 (|T^5| = 2.46599269e+00) ==> Suspected discontinuity encountered at r=1.44999868e+00 (|T^5| = 2.14526313e+00) ==> Suspected discontinuity encountered at r=1.45999868e+00 (|T^5| = 1.87420045e+00) ==> Suspected discontinuity encountered at r=1.46999868e+00 (|T^5| = 1.63165257e+00) ==> Suspected discontinuity encountered at r=1.47999868e+00 (|T^5| = 1.42616995e+00) ==> Suspected discontinuity encountered at r=1.48999868e+00 (|T^5| = 1.24937647e+00) ==> Suspected discontinuity encountered at r=1.49999868e+00 (|T^5| = 1.09007277e+00) ----------------------------------------------------------------------------------------------------- DIMER Cn--Md ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.94999863e+00 -1.38319327e-01 34 68 none Cutoff separation: 1.05125850e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 7.71330382e-05 ** NO ** 2nd-Deriv -5.13392019e-05 ** NO ** 3rd-Deriv 3.90360820e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.47500,10.51259] at 904 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CnMd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CnMd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CnMd.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CnMd.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Cn--Mg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.62999593e+00 -5.66167073e-02 32 64 none Cutoff separation: 9.37223501e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.54132623e-05 ** NO ** 2nd-Deriv -2.64392484e-05 ** NO ** 3rd-Deriv 2.25380897e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.31500,9.37224] at 806 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CnMg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CnMg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CnMg.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CnMg.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Cn--Mn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.60999926e+00 -1.56432505e-01 32 64 none Cutoff separation: 9.30098000e+00 -3.84515878e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -3.84515878e-13 yes 1st-Deriv 9.85965445e-05 ** NO ** 2nd-Deriv -7.41735615e-05 ** NO ** 3rd-Deriv 6.37550632e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.30500,9.30098] at 800 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CnMn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CnMn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CnMn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CnMn.dat") ==> Suspected discontinuity encountered at r=1.32499963e+00 (|T^5| = 2.66113549e+00) ==> Suspected discontinuity encountered at r=1.33499963e+00 (|T^5| = 2.29109584e+00) ==> Suspected discontinuity encountered at r=1.34499963e+00 (|T^5| = 1.97431915e+00) ==> Suspected discontinuity encountered at r=1.35499963e+00 (|T^5| = 1.70281468e+00) ==> Suspected discontinuity encountered at r=1.36499963e+00 (|T^5| = 1.47045541e+00) ==> Suspected discontinuity encountered at r=1.37499963e+00 (|T^5| = 1.27204526e+00) ==> Suspected discontinuity encountered at r=1.38499963e+00 (|T^5| = 1.10030171e+00) ----------------------------------------------------------------------------------------------------- DIMER Cn--Mo ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.75999948e+00 -4.27255785e-01 32 64 none Cutoff separation: 9.83553500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.54653239e-04 ** NO ** 2nd-Deriv -1.81172422e-04 ** NO ** 3rd-Deriv 1.47196947e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.38000,9.83554] at 846 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CnMo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CnMo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CnMo.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CnMo.dat") ==> Suspected discontinuity encountered at r=1.39999974e+00 (|T^5| = 4.74312603e+00) ==> Suspected discontinuity encountered at r=1.40999974e+00 (|T^5| = 4.11526831e+00) ==> Suspected discontinuity encountered at r=1.41999974e+00 (|T^5| = 3.56920223e+00) ==> Suspected discontinuity encountered at r=1.42999974e+00 (|T^5| = 3.11369044e+00) ==> Suspected discontinuity encountered at r=1.43999974e+00 (|T^5| = 2.69816576e+00) ==> Suspected discontinuity encountered at r=1.44999974e+00 (|T^5| = 2.35890763e+00) ==> Suspected discontinuity encountered at r=1.45999974e+00 (|T^5| = 2.05272315e+00) ==> Suspected discontinuity encountered at r=1.46999974e+00 (|T^5| = 1.79034449e+00) ==> Suspected discontinuity encountered at r=1.47999974e+00 (|T^5| = 1.56764416e+00) ==> Suspected discontinuity encountered at r=1.48999974e+00 (|T^5| = 1.36853781e+00) ==> Suspected discontinuity encountered at r=1.49999974e+00 (|T^5| = 1.19640380e+00) ==> Suspected discontinuity encountered at r=1.50999974e+00 (|T^5| = 1.05067575e+00) ----------------------------------------------------------------------------------------------------- DIMER Cn--Mt ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.50999912e+00 -3.68707864e-01 32 64 none Cutoff separation: 8.94461999e+00 -1.66242682e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.66242682e-12 yes 1st-Deriv 2.41648393e-04 ** NO ** 2nd-Deriv -1.89033234e-04 ** NO ** 3rd-Deriv 1.68954788e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.25500,8.94462] at 769 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CnMt.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CnMt.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CnMt.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CnMt.dat") ==> Suspected discontinuity encountered at r=1.27499956e+00 (|T^5| = 8.45106045e+00) ==> Suspected discontinuity encountered at r=1.28499956e+00 (|T^5| = 7.23502392e+00) ==> Suspected discontinuity encountered at r=1.29499956e+00 (|T^5| = 6.18928635e+00) ==> Suspected discontinuity encountered at r=1.30499956e+00 (|T^5| = 5.32094103e+00) ==> Suspected discontinuity encountered at r=1.31499956e+00 (|T^5| = 4.56095694e+00) ==> Suspected discontinuity encountered at r=1.32499956e+00 (|T^5| = 3.92547279e+00) ==> Suspected discontinuity encountered at r=1.33499956e+00 (|T^5| = 3.37858965e+00) ==> Suspected discontinuity encountered at r=1.34499956e+00 (|T^5| = 2.90966094e+00) ==> Suspected discontinuity encountered at r=1.35499956e+00 (|T^5| = 2.51329224e+00) ==> Suspected discontinuity encountered at r=1.36499956e+00 (|T^5| = 2.16766044e+00) ==> Suspected discontinuity encountered at r=1.37499956e+00 (|T^5| = 1.87445198e+00) ==> Suspected discontinuity encountered at r=1.38499956e+00 (|T^5| = 1.62400677e+00) ==> Suspected discontinuity encountered at r=1.39499956e+00 (|T^5| = 1.40515175e+00) ==> Suspected discontinuity encountered at r=1.40499956e+00 (|T^5| = 1.21836482e+00) ==> Suspected discontinuity encountered at r=1.41499956e+00 (|T^5| = 1.06058449e+00) ----------------------------------------------------------------------------------------------------- DIMER Cn--N ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.93000053e+00 -6.30781012e-01 31 62 none Cutoff separation: 6.87773500e+00 -1.74683033e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.74683033e-12 yes 1st-Deriv 5.37648543e-04 ** NO ** 2nd-Deriv -5.46977149e-04 ** NO ** 3rd-Deriv 6.35796283e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [0.96500,6.87773] at 592 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CnN.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CnN.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CnN.dat") ==> Suspected discontinuity encountered at r=9.85000266e-01 (|T^5| = 5.49650887e+00) ==> Suspected discontinuity encountered at r=9.95000266e-01 (|T^5| = 4.54004521e+00) ==> Suspected discontinuity encountered at r=1.00500027e+00 (|T^5| = 3.75717536e+00) ==> Suspected discontinuity encountered at r=1.01500027e+00 (|T^5| = 3.11508563e+00) ==> Suspected discontinuity encountered at r=1.02500027e+00 (|T^5| = 2.58746422e+00) ==> Suspected discontinuity encountered at r=1.03500027e+00 (|T^5| = 2.15305810e+00) ==> Suspected discontinuity encountered at r=1.04500027e+00 (|T^5| = 1.79473811e+00) ==> Suspected discontinuity encountered at r=1.05500027e+00 (|T^5| = 1.49862948e+00) ==> Suspected discontinuity encountered at r=1.06500027e+00 (|T^5| = 1.25349535e+00) ==> Suspected discontinuity encountered at r=1.07500027e+00 (|T^5| = 1.05019800e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CnN.dat") ==> Suspected discontinuity encountered at r=9.85000266e-01 (|T^5| = 1.05617316e+02) ==> Suspected discontinuity encountered at r=9.95000266e-01 (|T^5| = 8.63518007e+01) ==> Suspected discontinuity encountered at r=1.00500027e+00 (|T^5| = 7.07718444e+01) ==> Suspected discontinuity encountered at r=1.01500027e+00 (|T^5| = 5.80920902e+01) ==> Suspected discontinuity encountered at r=1.02500027e+00 (|T^5| = 4.77863836e+01) ==> Suspected discontinuity encountered at r=1.03500027e+00 (|T^5| = 3.93808851e+01) ==> Suspected discontinuity encountered at r=1.04500027e+00 (|T^5| = 3.25179681e+01) ==> Suspected discontinuity encountered at r=1.05500027e+00 (|T^5| = 2.68919730e+01) ==> Suspected discontinuity encountered at r=1.06500027e+00 (|T^5| = 2.22870391e+01) ==> Suspected discontinuity encountered at r=1.07500027e+00 (|T^5| = 1.84976340e+01) ==> Suspected discontinuity encountered at r=1.08500027e+00 (|T^5| = 1.53832028e+01) ==> Suspected discontinuity encountered at r=1.09500027e+00 (|T^5| = 1.28084678e+01) ==> Suspected discontinuity encountered at r=1.10500027e+00 (|T^5| = 1.06901872e+01) ==> Suspected discontinuity encountered at r=1.11500027e+00 (|T^5| = 8.93033246e+00) ==> Suspected discontinuity encountered at r=1.12500027e+00 (|T^5| = 7.47439350e+00) ==> Suspected discontinuity encountered at r=1.13500027e+00 (|T^5| = 6.26805552e+00) ==> Suspected discontinuity encountered at r=1.14500027e+00 (|T^5| = 5.25939998e+00) ==> Suspected discontinuity encountered at r=1.15500027e+00 (|T^5| = 4.42364316e+00) ==> Suspected discontinuity encountered at r=1.16500027e+00 (|T^5| = 3.72544096e+00) ==> Suspected discontinuity encountered at r=1.17500027e+00 (|T^5| = 3.14181855e+00) ==> Suspected discontinuity encountered at r=1.18500027e+00 (|T^5| = 2.65184446e+00) ==> Suspected discontinuity encountered at r=1.19500027e+00 (|T^5| = 2.24462246e+00) ==> Suspected discontinuity encountered at r=1.20500027e+00 (|T^5| = 1.89951830e+00) ==> Suspected discontinuity encountered at r=1.21500027e+00 (|T^5| = 1.61217365e+00) ==> Suspected discontinuity encountered at r=1.22500027e+00 (|T^5| = 1.36763517e+00) ==> Suspected discontinuity encountered at r=1.23500027e+00 (|T^5| = 1.16436454e+00) ==> Suspected discontinuity encountered at r=6.84500027e+00 (|T^5| = 6.94832727e+00) ----------------------------------------------------------------------------------------------------- DIMER Cn--Na ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.87999629e+00 -1.73360644e-01 34 68 none Cutoff separation: 1.02631350e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 9.90227594e-05 ** NO ** 2nd-Deriv -6.75120367e-05 ** NO ** 3rd-Deriv 5.25743823e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.44000,10.26314] at 883 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CnNa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CnNa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CnNa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CnNa.dat") ==> Suspected discontinuity encountered at r=1.45999814e+00 (|T^5| = 1.38970288e+00) ==> Suspected discontinuity encountered at r=1.46999814e+00 (|T^5| = 1.21101624e+00) ==> Suspected discontinuity encountered at r=1.47999814e+00 (|T^5| = 1.05860026e+00) ==> Suspected discontinuity encountered at r=1.02299981e+01 (|T^5| = 1.02988192e+00) ----------------------------------------------------------------------------------------------------- DIMER Cn--Nb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.85999963e+00 -4.64018008e-01 34 68 none Cutoff separation: 1.01918850e+01 -7.41207226e-14 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -7.41207226e-14 yes 1st-Deriv 2.66896234e-04 ** NO ** 2nd-Deriv -1.83233164e-04 ** NO ** 3rd-Deriv 1.43728802e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.43000,10.19188] at 877 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CnNb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CnNb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CnNb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CnNb.dat") ==> Suspected discontinuity encountered at r=1.44999981e+00 (|T^5| = 3.91812740e+00) ==> Suspected discontinuity encountered at r=1.45999981e+00 (|T^5| = 3.41765967e+00) ==> Suspected discontinuity encountered at r=1.46999981e+00 (|T^5| = 2.98806350e+00) ==> Suspected discontinuity encountered at r=1.47999981e+00 (|T^5| = 2.60219334e+00) ==> Suspected discontinuity encountered at r=1.48999981e+00 (|T^5| = 2.28090232e+00) ==> Suspected discontinuity encountered at r=1.49999981e+00 (|T^5| = 1.99500659e+00) ==> Suspected discontinuity encountered at r=1.50999981e+00 (|T^5| = 1.74546257e+00) ==> Suspected discontinuity encountered at r=1.51999981e+00 (|T^5| = 1.53164287e+00) ==> Suspected discontinuity encountered at r=1.52999981e+00 (|T^5| = 1.34297030e+00) ==> Suspected discontinuity encountered at r=1.53999981e+00 (|T^5| = 1.18199779e+00) ==> Suspected discontinuity encountered at r=1.54999981e+00 (|T^5| = 1.03315678e+00) ==> Suspected discontinuity encountered at r=1.01599998e+01 (|T^5| = 4.28898081e+00) ----------------------------------------------------------------------------------------------------- DIMER Cn--Nd ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.22999679e+00 -1.82849687e-01 34 68 none Cutoff separation: 1.15104350e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 9.31231847e-05 ** NO ** 2nd-Deriv -5.66100414e-05 ** NO ** 3rd-Deriv 3.93055980e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.61500,11.51044] at 990 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CnNd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CnNd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CnNd.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CnNd.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Cn--Ne ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.79999698e+00 -1.21973575e-02 30 60 none Cutoff separation: 6.41446999e+00 -5.68211622e-14 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -5.68211622e-14 yes 1st-Deriv 1.11471621e-05 ** NO ** 2nd-Deriv -1.21596112e-05 ** NO ** 3rd-Deriv 1.51549029e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [0.90000,6.41447] at 552 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CnNe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CnNe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CnNe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CnNe.dat") ==> Suspected discontinuity encountered at r=9.19998489e-01 (|T^5| = 3.44434189e+00) ==> Suspected discontinuity encountered at r=9.29998489e-01 (|T^5| = 2.77732709e+00) ==> Suspected discontinuity encountered at r=9.39998489e-01 (|T^5| = 2.24441107e+00) ==> Suspected discontinuity encountered at r=9.49998489e-01 (|T^5| = 1.81789055e+00) ==> Suspected discontinuity encountered at r=9.59998489e-01 (|T^5| = 1.47557700e+00) ==> Suspected discontinuity encountered at r=9.69998489e-01 (|T^5| = 1.20040866e+00) ----------------------------------------------------------------------------------------------------- DIMER Cn--Nh ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.57999586e+00 -1.45557242e-01 32 64 none Cutoff separation: 9.19407501e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 9.28078368e-05 ** NO ** 2nd-Deriv -7.06320943e-05 ** NO ** 3rd-Deriv 6.13795499e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.29000,9.19408] at 791 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CnNh.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CnNh.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CnNh.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CnNh.dat") ==> Suspected discontinuity encountered at r=1.30999793e+00 (|T^5| = 2.70270611e+00) ==> Suspected discontinuity encountered at r=1.31999793e+00 (|T^5| = 2.32482378e+00) ==> Suspected discontinuity encountered at r=1.32999793e+00 (|T^5| = 1.99988926e+00) ==> Suspected discontinuity encountered at r=1.33999793e+00 (|T^5| = 1.72187091e+00) ==> Suspected discontinuity encountered at r=1.34999793e+00 (|T^5| = 1.48491491e+00) ==> Suspected discontinuity encountered at r=1.35999793e+00 (|T^5| = 1.28152205e+00) ==> Suspected discontinuity encountered at r=1.36999793e+00 (|T^5| = 1.10764074e+00) ----------------------------------------------------------------------------------------------------- DIMER Cn--Ni ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.45999905e+00 -2.90988817e-01 32 64 none Cutoff separation: 8.76644500e+00 -9.52446238e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -9.52446238e-13 yes 1st-Deriv 1.94587396e-04 ** NO ** 2nd-Deriv -1.55312833e-04 ** NO ** 3rd-Deriv 1.41637443e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.23000,8.76644] at 754 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CnNi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CnNi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CnNi.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CnNi.dat") ==> Suspected discontinuity encountered at r=1.24999952e+00 (|T^5| = 7.77133855e+00) ==> Suspected discontinuity encountered at r=1.25999952e+00 (|T^5| = 6.63347213e+00) ==> Suspected discontinuity encountered at r=1.26999952e+00 (|T^5| = 5.66490373e+00) ==> Suspected discontinuity encountered at r=1.27999952e+00 (|T^5| = 4.84322709e+00) ==> Suspected discontinuity encountered at r=1.28999952e+00 (|T^5| = 4.14882943e+00) ==> Suspected discontinuity encountered at r=1.29999952e+00 (|T^5| = 3.55725461e+00) ==> Suspected discontinuity encountered at r=1.30999952e+00 (|T^5| = 3.05297541e+00) ==> Suspected discontinuity encountered at r=1.31999952e+00 (|T^5| = 2.62138575e+00) ==> Suspected discontinuity encountered at r=1.32999952e+00 (|T^5| = 2.25816125e+00) ==> Suspected discontinuity encountered at r=1.33999952e+00 (|T^5| = 1.94284635e+00) ==> Suspected discontinuity encountered at r=1.34999952e+00 (|T^5| = 1.67519846e+00) ==> Suspected discontinuity encountered at r=1.35999952e+00 (|T^5| = 1.44808962e+00) ==> Suspected discontinuity encountered at r=1.36999952e+00 (|T^5| = 1.24793636e+00) ==> Suspected discontinuity encountered at r=1.37999952e+00 (|T^5| = 1.08215679e+00) ----------------------------------------------------------------------------------------------------- DIMER Cn--No ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.97999643e+00 -6.91911114e-02 34 68 none Cutoff separation: 1.06195350e+01 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.81943749e-05 ** NO ** 2nd-Deriv -2.51672876e-05 ** NO ** 3rd-Deriv 1.89374610e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.49000,10.61954] at 913 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CnNo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CnNo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CnNo.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CnNo.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Cn--Np ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.12000113e+00 -3.44965343e-01 33 66 none Cutoff separation: 1.11184350e+01 -4.48106992e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -4.48106992e-13 yes 1st-Deriv 1.81882825e-04 ** NO ** 2nd-Deriv -1.14462751e-04 ** NO ** 3rd-Deriv 8.23028279e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.56000,11.11843] at 956 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CnNp.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CnNp.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CnNp.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CnNp.dat") ==> Suspected discontinuity encountered at r=1.58000056e+00 (|T^5| = 1.49262952e+00) ==> Suspected discontinuity encountered at r=1.59000056e+00 (|T^5| = 1.31804116e+00) ==> Suspected discontinuity encountered at r=1.60000056e+00 (|T^5| = 1.16368258e+00) ==> Suspected discontinuity encountered at r=1.61000056e+00 (|T^5| = 1.02566277e+00) ----------------------------------------------------------------------------------------------------- DIMER Cn--O ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 1.88000046e+00 -4.57299918e-01 30 60 none Cutoff separation: 6.69955999e+00 -2.11577170e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -2.11577170e-12 yes 1st-Deriv 4.00145787e-04 ** NO ** 2nd-Deriv -4.17915151e-04 ** NO ** 3rd-Deriv 4.98696216e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [0.94000,6.69956] at 576 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CnO.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CnO.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CnO.dat") ==> Suspected discontinuity encountered at r=9.60000230e-01 (|T^5| = 4.72986672e+00) ==> Suspected discontinuity encountered at r=9.70000230e-01 (|T^5| = 3.88757955e+00) ==> Suspected discontinuity encountered at r=9.80000230e-01 (|T^5| = 3.20168544e+00) ==> Suspected discontinuity encountered at r=9.90000230e-01 (|T^5| = 2.64197930e+00) ==> Suspected discontinuity encountered at r=1.00000023e+00 (|T^5| = 2.18430932e+00) ==> Suspected discontinuity encountered at r=1.01000023e+00 (|T^5| = 1.80932830e+00) ==> Suspected discontinuity encountered at r=1.02000023e+00 (|T^5| = 1.50148209e+00) ==> Suspected discontinuity encountered at r=1.03000023e+00 (|T^5| = 1.24827602e+00) ==> Suspected discontinuity encountered at r=1.04000023e+00 (|T^5| = 1.03960955e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CnO.dat") ==> Suspected discontinuity encountered at r=9.60000230e-01 (|T^5| = 9.32419685e+01) ==> Suspected discontinuity encountered at r=9.70000230e-01 (|T^5| = 7.58479390e+01) ==> Suspected discontinuity encountered at r=9.80000230e-01 (|T^5| = 6.18404020e+01) ==> Suspected discontinuity encountered at r=9.90000230e-01 (|T^5| = 5.05057535e+01) ==> Suspected discontinuity encountered at r=1.00000023e+00 (|T^5| = 4.13508568e+01) ==> Suspected discontinuity encountered at r=1.01000023e+00 (|T^5| = 3.39081165e+01) ==> Suspected discontinuity encountered at r=1.02000023e+00 (|T^5| = 2.78690982e+01) ==> Suspected discontinuity encountered at r=1.03000023e+00 (|T^5| = 2.29434909e+01) ==> Suspected discontinuity encountered at r=1.04000023e+00 (|T^5| = 1.89247674e+01) ==> Suspected discontinuity encountered at r=1.05000023e+00 (|T^5| = 1.56420530e+01) ==> Suspected discontinuity encountered at r=1.06000023e+00 (|T^5| = 1.29465914e+01) ==> Suspected discontinuity encountered at r=1.07000023e+00 (|T^5| = 1.07393672e+01) ==> Suspected discontinuity encountered at r=1.08000023e+00 (|T^5| = 8.92063593e+00) ==> Suspected discontinuity encountered at r=1.09000023e+00 (|T^5| = 7.42471420e+00) ==> Suspected discontinuity encountered at r=1.10000023e+00 (|T^5| = 6.18783988e+00) ==> Suspected discontinuity encountered at r=1.11000023e+00 (|T^5| = 5.16796024e+00) ==> Suspected discontinuity encountered at r=1.12000023e+00 (|T^5| = 4.32055664e+00) ==> Suspected discontinuity encountered at r=1.13000023e+00 (|T^5| = 3.62023172e+00) ==> Suspected discontinuity encountered at r=1.14000023e+00 (|T^5| = 3.03547248e+00) ==> Suspected discontinuity encountered at r=1.15000023e+00 (|T^5| = 2.55232886e+00) ==> Suspected discontinuity encountered at r=1.16000023e+00 (|T^5| = 2.14611777e+00) ==> Suspected discontinuity encountered at r=1.17000023e+00 (|T^5| = 1.80885992e+00) ==> Suspected discontinuity encountered at r=1.18000023e+00 (|T^5| = 1.52730143e+00) ==> Suspected discontinuity encountered at r=1.19000023e+00 (|T^5| = 1.28955780e+00) ==> Suspected discontinuity encountered at r=1.20000023e+00 (|T^5| = 1.09233759e+00) ----------------------------------------------------------------------------------------------------- DIMER Cn--Og ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.78999728e+00 -2.80947095e-02 34 68 none Cutoff separation: 9.94243500e+00 -4.04412188e-14 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -4.04412188e-14 yes 1st-Deriv 1.65649930e-05 ** NO ** 2nd-Deriv -1.16577475e-05 ** NO ** 3rd-Deriv 9.37380982e-06 ** NO ** C o n t i n u i t y Checking continuity for r = [1.39500,9.94243] at 855 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CnOg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CnOg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CnOg.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CnOg.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Cn--Os ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.65999933e+00 -4.16990004e-01 32 64 none Cutoff separation: 9.47918499e+00 -1.69398507e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.69398507e-12 yes 1st-Deriv 2.57876148e-04 ** NO ** 2nd-Deriv -1.90351510e-04 ** NO ** 3rd-Deriv 1.60538640e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.33000,9.47918] at 815 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CnOs.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CnOs.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CnOs.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CnOs.dat") ==> Suspected discontinuity encountered at r=1.34999967e+00 (|T^5| = 6.12964656e+00) ==> Suspected discontinuity encountered at r=1.35999967e+00 (|T^5| = 5.30159134e+00) ==> Suspected discontinuity encountered at r=1.36999967e+00 (|T^5| = 4.57540834e+00) ==> Suspected discontinuity encountered at r=1.37999967e+00 (|T^5| = 3.96060788e+00) ==> Suspected discontinuity encountered at r=1.38999967e+00 (|T^5| = 3.42881221e+00) ==> Suspected discontinuity encountered at r=1.39999967e+00 (|T^5| = 2.96903358e+00) ==> Suspected discontinuity encountered at r=1.40999967e+00 (|T^5| = 2.58226426e+00) ==> Suspected discontinuity encountered at r=1.41999967e+00 (|T^5| = 2.23510909e+00) ==> Suspected discontinuity encountered at r=1.42999967e+00 (|T^5| = 1.95260359e+00) ==> Suspected discontinuity encountered at r=1.43999967e+00 (|T^5| = 1.68934311e+00) ==> Suspected discontinuity encountered at r=1.44999967e+00 (|T^5| = 1.47783868e+00) ==> Suspected discontinuity encountered at r=1.45999967e+00 (|T^5| = 1.28843695e+00) ==> Suspected discontinuity encountered at r=1.46999967e+00 (|T^5| = 1.12088377e+00) ----------------------------------------------------------------------------------------------------- DIMER Cn--P ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.28999656e+00 -4.52999260e-01 31 62 none Cutoff separation: 8.16062999e+00 -1.83932112e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.83932112e-12 yes 1st-Deriv 3.25412339e-04 ** NO ** 2nd-Deriv -2.79014311e-04 ** NO ** 3rd-Deriv 2.73336138e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.14500,8.16063] at 702 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CnP.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CnP.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CnP.dat") ==> Suspected discontinuity encountered at r=1.16499828e+00 (|T^5| = 1.28290246e+00) ==> Suspected discontinuity encountered at r=1.17499828e+00 (|T^5| = 1.09120170e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CnP.dat") ==> Suspected discontinuity encountered at r=1.16499828e+00 (|T^5| = 2.08560102e+01) ==> Suspected discontinuity encountered at r=1.17499828e+00 (|T^5| = 1.75870707e+01) ==> Suspected discontinuity encountered at r=1.18499828e+00 (|T^5| = 1.48506011e+01) ==> Suspected discontinuity encountered at r=1.19499828e+00 (|T^5| = 1.25631872e+01) ==> Suspected discontinuity encountered at r=1.20499828e+00 (|T^5| = 1.06422527e+01) ==> Suspected discontinuity encountered at r=1.21499828e+00 (|T^5| = 9.01897133e+00) ==> Suspected discontinuity encountered at r=1.22499828e+00 (|T^5| = 7.66819594e+00) ==> Suspected discontinuity encountered at r=1.23499828e+00 (|T^5| = 6.51253357e+00) ==> Suspected discontinuity encountered at r=1.24499828e+00 (|T^5| = 5.55200504e+00) ==> Suspected discontinuity encountered at r=1.25499828e+00 (|T^5| = 4.72841558e+00) ==> Suspected discontinuity encountered at r=1.26499828e+00 (|T^5| = 4.04025019e+00) ==> Suspected discontinuity encountered at r=1.27499828e+00 (|T^5| = 3.45085679e+00) ==> Suspected discontinuity encountered at r=1.28499828e+00 (|T^5| = 2.95325338e+00) ==> Suspected discontinuity encountered at r=1.29499828e+00 (|T^5| = 2.53179740e+00) ==> Suspected discontinuity encountered at r=1.30499828e+00 (|T^5| = 2.17009368e+00) ==> Suspected discontinuity encountered at r=1.31499828e+00 (|T^5| = 1.86489915e+00) ==> Suspected discontinuity encountered at r=1.32499828e+00 (|T^5| = 1.60209519e+00) ==> Suspected discontinuity encountered at r=1.33499828e+00 (|T^5| = 1.38045015e+00) ==> Suspected discontinuity encountered at r=1.34499828e+00 (|T^5| = 1.18870452e+00) ==> Suspected discontinuity encountered at r=1.35499828e+00 (|T^5| = 1.02546097e+00) ----------------------------------------------------------------------------------------------------- DIMER Cn--Pa ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.21999565e+00 -2.18421121e-01 34 68 none Cutoff separation: 1.14747850e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.11585505e-04 ** NO ** 2nd-Deriv -6.80429385e-05 ** NO ** 3rd-Deriv 4.74014424e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.61000,11.47479] at 987 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CnPa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CnPa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CnPa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CnPa.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Cn--Pb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.67999600e+00 -1.87191216e-01 32 64 none Cutoff separation: 9.55043501e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.14900330e-04 ** NO ** 2nd-Deriv -8.41834719e-05 ** NO ** 3rd-Deriv 7.04156590e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.34000,9.55044] at 822 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CnPb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CnPb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CnPb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CnPb.dat") ==> Suspected discontinuity encountered at r=1.35999800e+00 (|T^5| = 2.59768596e+00) ==> Suspected discontinuity encountered at r=1.36999800e+00 (|T^5| = 2.25148054e+00) ==> Suspected discontinuity encountered at r=1.37999800e+00 (|T^5| = 1.94214870e+00) ==> Suspected discontinuity encountered at r=1.38999800e+00 (|T^5| = 1.68512484e+00) ==> Suspected discontinuity encountered at r=1.39999800e+00 (|T^5| = 1.45883392e+00) ==> Suspected discontinuity encountered at r=1.40999800e+00 (|T^5| = 1.26741470e+00) ==> Suspected discontinuity encountered at r=1.41999800e+00 (|T^5| = 1.09928762e+00) ----------------------------------------------------------------------------------------------------- DIMER Cn--Pd ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.60999927e+00 -2.36486247e-01 32 64 none Cutoff separation: 9.30098000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.49052899e-04 ** NO ** 2nd-Deriv -1.12136388e-04 ** NO ** 3rd-Deriv 9.63503387e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.30500,9.30098] at 800 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CnPd.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CnPd.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CnPd.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CnPd.dat") ==> Suspected discontinuity encountered at r=1.32499963e+00 (|T^5| = 4.02675173e+00) ==> Suspected discontinuity encountered at r=1.33499963e+00 (|T^5| = 3.46110178e+00) ==> Suspected discontinuity encountered at r=1.34499963e+00 (|T^5| = 2.98488549e+00) ==> Suspected discontinuity encountered at r=1.35499963e+00 (|T^5| = 2.57502815e+00) ==> Suspected discontinuity encountered at r=1.36499963e+00 (|T^5| = 2.22303397e+00) ==> Suspected discontinuity encountered at r=1.37499963e+00 (|T^5| = 1.92155753e+00) ==> Suspected discontinuity encountered at r=1.38499963e+00 (|T^5| = 1.66598390e+00) ==> Suspected discontinuity encountered at r=1.39499963e+00 (|T^5| = 1.43807304e+00) ==> Suspected discontinuity encountered at r=1.40499963e+00 (|T^5| = 1.25232405e+00) ==> Suspected discontinuity encountered at r=1.41499963e+00 (|T^5| = 1.08408277e+00) ----------------------------------------------------------------------------------------------------- DIMER Cn--Pm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.21000013e+00 -3.63625395e-01 34 68 none Cutoff separation: 1.14391350e+01 -3.89131761e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -3.89131761e-13 yes 1st-Deriv 1.86348355e-04 ** NO ** 2nd-Deriv -1.13985216e-04 ** NO ** 3rd-Deriv 7.96617005e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.60500,11.43913] at 984 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CnPm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CnPm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CnPm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CnPm.dat") ==> Suspected discontinuity encountered at r=1.62500007e+00 (|T^5| = 1.26058249e+00) ==> Suspected discontinuity encountered at r=1.63500007e+00 (|T^5| = 1.12077593e+00) ----------------------------------------------------------------------------------------------------- DIMER Cn--Po ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.62000040e+00 -2.78365233e-01 32 64 none Cutoff separation: 9.33662000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.74778712e-04 ** NO ** 2nd-Deriv -1.30990745e-04 ** NO ** 3rd-Deriv 1.12113361e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.31000,9.33662] at 803 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CnPo.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CnPo.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CnPo.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CnPo.dat") ==> Suspected discontinuity encountered at r=1.33000020e+00 (|T^5| = 4.60176399e+00) ==> Suspected discontinuity encountered at r=1.34000020e+00 (|T^5| = 3.95966593e+00) ==> Suspected discontinuity encountered at r=1.35000020e+00 (|T^5| = 3.41610594e+00) ==> Suspected discontinuity encountered at r=1.36000020e+00 (|T^5| = 2.94812843e+00) ==> Suspected discontinuity encountered at r=1.37000020e+00 (|T^5| = 2.54700890e+00) ==> Suspected discontinuity encountered at r=1.38000020e+00 (|T^5| = 2.20350214e+00) ==> Suspected discontinuity encountered at r=1.39000020e+00 (|T^5| = 1.91024511e+00) ==> Suspected discontinuity encountered at r=1.40000020e+00 (|T^5| = 1.64959308e+00) ==> Suspected discontinuity encountered at r=1.41000020e+00 (|T^5| = 1.43959121e+00) ==> Suspected discontinuity encountered at r=1.42000020e+00 (|T^5| = 1.24340758e+00) ==> Suspected discontinuity encountered at r=1.43000020e+00 (|T^5| = 1.08450315e+00) ----------------------------------------------------------------------------------------------------- DIMER Cn--Pr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.24999906e+00 -2.30236075e-01 33 66 none Cutoff separation: 1.15816850e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.16537018e-04 ** NO ** 2nd-Deriv -7.04058056e-05 ** NO ** 3rd-Deriv 4.85983377e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.62500,11.58169] at 996 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CnPr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CnPr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CnPr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CnPr.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Cn--Pt ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.57999586e+00 -3.57901614e-01 32 64 none Cutoff separation: 9.19407501e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 2.28199395e-04 ** NO ** 2nd-Deriv -1.73672847e-04 ** NO ** 3rd-Deriv 1.50922343e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.29000,9.19408] at 791 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CnPt.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CnPt.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CnPt.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CnPt.dat") ==> Suspected discontinuity encountered at r=1.30999793e+00 (|T^5| = 6.64512542e+00) ==> Suspected discontinuity encountered at r=1.31999793e+00 (|T^5| = 5.71646318e+00) ==> Suspected discontinuity encountered at r=1.32999793e+00 (|T^5| = 4.91722230e+00) ==> Suspected discontinuity encountered at r=1.33999793e+00 (|T^5| = 4.23421425e+00) ==> Suspected discontinuity encountered at r=1.34999793e+00 (|T^5| = 3.65068681e+00) ==> Suspected discontinuity encountered at r=1.35999793e+00 (|T^5| = 3.15154211e+00) ==> Suspected discontinuity encountered at r=1.36999793e+00 (|T^5| = 2.72303765e+00) ==> Suspected discontinuity encountered at r=1.37999793e+00 (|T^5| = 2.35489001e+00) ==> Suspected discontinuity encountered at r=1.38999793e+00 (|T^5| = 2.04007528e+00) ==> Suspected discontinuity encountered at r=1.39999793e+00 (|T^5| = 1.76853728e+00) ==> Suspected discontinuity encountered at r=1.40999793e+00 (|T^5| = 1.53223585e+00) ==> Suspected discontinuity encountered at r=1.41999793e+00 (|T^5| = 1.33353427e+00) ==> Suspected discontinuity encountered at r=1.42999793e+00 (|T^5| = 1.15771108e+00) ==> Suspected discontinuity encountered at r=1.43999793e+00 (|T^5| = 1.00866480e+00) ----------------------------------------------------------------------------------------------------- DIMER Cn--Pu ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.08999771e+00 -1.38319327e-01 34 68 none Cutoff separation: 1.10114850e+01 -3.29778495e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -3.29778495e-13 yes 1st-Deriv 7.36383303e-05 ** NO ** 2nd-Deriv -4.67922780e-05 ** NO ** 3rd-Deriv 3.39721120e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.54500,11.01148] at 947 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CnPu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CnPu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CnPu.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CnPu.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Cn--Ra ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.42999707e+00 -2.64113118e-01 33 66 none Cutoff separation: 1.22231350e+01 -9.65197974e-14 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -9.65197974e-14 yes 1st-Deriv 1.26668191e-04 ** NO ** 2nd-Deriv -7.25105348e-05 ** NO ** 3rd-Deriv 4.74255902e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.71500,12.22313] at 1051 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CnRa.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CnRa.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CnRa.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CnRa.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Cn--Rb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.41999594e+00 -1.38209458e-01 33 66 none Cutoff separation: 1.21874850e+01 -2.12523440e-13 28 30 none C u t o f f S m o o t h n e s s value continuous Energy -2.12523440e-13 yes 1st-Deriv 6.64792335e-05 ** NO ** 2nd-Deriv -3.81670029e-05 ** NO ** 3rd-Deriv 2.50361880e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.71000,12.18748] at 1048 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CnRb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CnRb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CnRb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CnRb.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Cn--Re ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.72999607e+00 -4.25520324e-01 32 64 none Cutoff separation: 9.72863500e+00 -4.60919172e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -4.60919172e-13 yes 1st-Deriv 2.56402599e-04 ** NO ** 2nd-Deriv -1.84410933e-04 ** NO ** 3rd-Deriv 1.51540600e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.36500,9.72863] at 837 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CnRe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CnRe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CnRe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CnRe.dat") ==> Suspected discontinuity encountered at r=1.38499804e+00 (|T^5| = 5.13374991e+00) ==> Suspected discontinuity encountered at r=1.39499804e+00 (|T^5| = 4.44966286e+00) ==> Suspected discontinuity encountered at r=1.40499804e+00 (|T^5| = 3.85755085e+00) ==> Suspected discontinuity encountered at r=1.41499804e+00 (|T^5| = 3.34660077e+00) ==> Suspected discontinuity encountered at r=1.42499804e+00 (|T^5| = 2.91370978e+00) ==> Suspected discontinuity encountered at r=1.43499804e+00 (|T^5| = 2.53080658e+00) ==> Suspected discontinuity encountered at r=1.44499804e+00 (|T^5| = 2.20134443e+00) ==> Suspected discontinuity encountered at r=1.45499804e+00 (|T^5| = 1.92548639e+00) ==> Suspected discontinuity encountered at r=1.46499804e+00 (|T^5| = 1.67081858e+00) ==> Suspected discontinuity encountered at r=1.47499804e+00 (|T^5| = 1.46548630e+00) ==> Suspected discontinuity encountered at r=1.48499804e+00 (|T^5| = 1.27868896e+00) ==> Suspected discontinuity encountered at r=1.49499804e+00 (|T^5| = 1.11706882e+00) ----------------------------------------------------------------------------------------------------- DIMER Cn--Rf ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.78999728e+00 -3.51267834e-01 34 68 none Cutoff separation: 9.94243499e+00 -1.66296355e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.66296355e-12 yes 1st-Deriv 2.07111920e-04 ** NO ** 2nd-Deriv -1.45756686e-04 ** NO ** 3rd-Deriv 1.17200637e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.39500,9.94243] at 855 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CnRf.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CnRf.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CnRf.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CnRf.dat") ==> Suspected discontinuity encountered at r=1.41499864e+00 (|T^5| = 3.58672004e+00) ==> Suspected discontinuity encountered at r=1.42499864e+00 (|T^5| = 3.12076349e+00) ==> Suspected discontinuity encountered at r=1.43499864e+00 (|T^5| = 2.71185447e+00) ==> Suspected discontinuity encountered at r=1.44499864e+00 (|T^5| = 2.36399326e+00) ==> Suspected discontinuity encountered at r=1.45499864e+00 (|T^5| = 2.05500142e+00) ==> Suspected discontinuity encountered at r=1.46499864e+00 (|T^5| = 1.79840864e+00) ==> Suspected discontinuity encountered at r=1.47499864e+00 (|T^5| = 1.56710871e+00) ==> Suspected discontinuity encountered at r=1.48499864e+00 (|T^5| = 1.36926928e+00) ==> Suspected discontinuity encountered at r=1.49499864e+00 (|T^5| = 1.19954047e+00) ==> Suspected discontinuity encountered at r=1.50499864e+00 (|T^5| = 1.04872332e+00) ----------------------------------------------------------------------------------------------------- DIMER Cn--Rg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.42999564e+00 -2.90953771e-01 33 66 none Cutoff separation: 8.65953500e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.96964574e-04 ** NO ** 2nd-Deriv -1.59164813e-04 ** NO ** 3rd-Deriv 1.46870258e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.21500,8.65954] at 745 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CnRg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CnRg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CnRg.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CnRg.dat") ==> Suspected discontinuity encountered at r=1.23499782e+00 (|T^5| = 8.53235306e+00) ==> Suspected discontinuity encountered at r=1.24499782e+00 (|T^5| = 7.26621945e+00) ==> Suspected discontinuity encountered at r=1.25499782e+00 (|T^5| = 6.19575282e+00) ==> Suspected discontinuity encountered at r=1.26499782e+00 (|T^5| = 5.28724691e+00) ==> Suspected discontinuity encountered at r=1.27499782e+00 (|T^5| = 4.51950051e+00) ==> Suspected discontinuity encountered at r=1.28499782e+00 (|T^5| = 3.87080761e+00) ==> Suspected discontinuity encountered at r=1.29499782e+00 (|T^5| = 3.31120721e+00) ==> Suspected discontinuity encountered at r=1.30499782e+00 (|T^5| = 2.84431477e+00) ==> Suspected discontinuity encountered at r=1.31499782e+00 (|T^5| = 2.44093258e+00) ==> Suspected discontinuity encountered at r=1.32499782e+00 (|T^5| = 2.10000189e+00) ==> Suspected discontinuity encountered at r=1.33499782e+00 (|T^5| = 1.80644851e+00) ==> Suspected discontinuity encountered at r=1.34499782e+00 (|T^5| = 1.55642513e+00) ==> Suspected discontinuity encountered at r=1.35499782e+00 (|T^5| = 1.34464864e+00) ==> Suspected discontinuity encountered at r=1.36499782e+00 (|T^5| = 1.15883937e+00) ==> Suspected discontinuity encountered at r=1.37499782e+00 (|T^5| = 1.00342622e+00) ----------------------------------------------------------------------------------------------------- DIMER Cn--Rh ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.63999707e+00 -3.13273371e-01 32 64 none Cutoff separation: 9.40788499e+00 -1.31663083e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.31663083e-12 yes 1st-Deriv 1.95206152e-04 ** NO ** 2nd-Deriv -1.45183630e-04 ** NO ** 3rd-Deriv 1.23372934e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.32000,9.40788] at 809 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CnRh.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CnRh.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CnRh.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CnRh.dat") ==> Suspected discontinuity encountered at r=1.33999853e+00 (|T^5| = 4.88510736e+00) ==> Suspected discontinuity encountered at r=1.34999853e+00 (|T^5| = 4.21168540e+00) ==> Suspected discontinuity encountered at r=1.35999853e+00 (|T^5| = 3.63243637e+00) ==> Suspected discontinuity encountered at r=1.36999853e+00 (|T^5| = 3.14375840e+00) ==> Suspected discontinuity encountered at r=1.37999853e+00 (|T^5| = 2.71613114e+00) ==> Suspected discontinuity encountered at r=1.38999853e+00 (|T^5| = 2.35187911e+00) ==> Suspected discontinuity encountered at r=1.39999853e+00 (|T^5| = 2.03991685e+00) ==> Suspected discontinuity encountered at r=1.40999853e+00 (|T^5| = 1.76930519e+00) ==> Suspected discontinuity encountered at r=1.41999853e+00 (|T^5| = 1.53678921e+00) ==> Suspected discontinuity encountered at r=1.42999853e+00 (|T^5| = 1.33536585e+00) ==> Suspected discontinuity encountered at r=1.43999853e+00 (|T^5| = 1.16462655e+00) ==> Suspected discontinuity encountered at r=1.44999853e+00 (|T^5| = 1.01014827e+00) ----------------------------------------------------------------------------------------------------- DIMER Cn--Rn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.72000055e+00 -2.96144086e-02 32 64 none Cutoff separation: 9.69298499e+00 -1.45196616e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.45196616e-13 yes 1st-Deriv 1.79104948e-05 ** NO ** 2nd-Deriv -1.29290375e-05 ** NO ** 3rd-Deriv 1.06635764e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.36000,9.69298] at 834 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CnRn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CnRn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CnRn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CnRn.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Cn--Ru ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.67999600e+00 -2.82885331e-01 32 64 none Cutoff separation: 9.55043501e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 1.73638584e-04 ** NO ** 2nd-Deriv -1.27218946e-04 ** NO ** 3rd-Deriv 1.06412883e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.34000,9.55044] at 822 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CnRu.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CnRu.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CnRu.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CnRu.dat") ==> Suspected discontinuity encountered at r=1.35999800e+00 (|T^5| = 3.92538721e+00) ==> Suspected discontinuity encountered at r=1.36999800e+00 (|T^5| = 3.40261384e+00) ==> Suspected discontinuity encountered at r=1.37999800e+00 (|T^5| = 2.93536954e+00) ==> Suspected discontinuity encountered at r=1.38999800e+00 (|T^5| = 2.54595419e+00) ==> Suspected discontinuity encountered at r=1.39999800e+00 (|T^5| = 2.20490755e+00) ==> Suspected discontinuity encountered at r=1.40999800e+00 (|T^5| = 1.91547299e+00) ==> Suspected discontinuity encountered at r=1.41999800e+00 (|T^5| = 1.66108331e+00) ==> Suspected discontinuity encountered at r=1.42999800e+00 (|T^5| = 1.44540138e+00) ==> Suspected discontinuity encountered at r=1.43999800e+00 (|T^5| = 1.25675251e+00) ==> Suspected discontinuity encountered at r=1.44999800e+00 (|T^5| = 1.09751704e+00) ----------------------------------------------------------------------------------------------------- DIMER Cn--S ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.26999990e+00 -4.22178735e-01 31 62 none Cutoff separation: 8.08936000e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.05946564e-04 ** NO ** 2nd-Deriv -2.64635783e-04 ** NO ** 3rd-Deriv 2.61510501e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.13500,8.08936] at 696 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CnS.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CnS.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CnS.dat") ==> Suspected discontinuity encountered at r=1.15499995e+00 (|T^5| = 1.26690505e+00) ==> Suspected discontinuity encountered at r=1.16499995e+00 (|T^5| = 1.07610212e+00) Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CnS.dat") ==> Suspected discontinuity encountered at r=1.15499995e+00 (|T^5| = 2.07708920e+01) ==> Suspected discontinuity encountered at r=1.16499995e+00 (|T^5| = 1.74914435e+01) ==> Suspected discontinuity encountered at r=1.17499995e+00 (|T^5| = 1.47508394e+01) ==> Suspected discontinuity encountered at r=1.18499995e+00 (|T^5| = 1.24604979e+01) ==> Suspected discontinuity encountered at r=1.19499995e+00 (|T^5| = 1.05361281e+01) ==> Suspected discontinuity encountered at r=1.20499995e+00 (|T^5| = 8.92418200e+00) ==> Suspected discontinuity encountered at r=1.21499995e+00 (|T^5| = 7.57123993e+00) ==> Suspected discontinuity encountered at r=1.22499995e+00 (|T^5| = 6.42613451e+00) ==> Suspected discontinuity encountered at r=1.23499995e+00 (|T^5| = 5.46706199e+00) ==> Suspected discontinuity encountered at r=1.24499995e+00 (|T^5| = 4.65339312e+00) ==> Suspected discontinuity encountered at r=1.25499995e+00 (|T^5| = 3.96921818e+00) ==> Suspected discontinuity encountered at r=1.26499995e+00 (|T^5| = 3.38745207e+00) ==> Suspected discontinuity encountered at r=1.27499995e+00 (|T^5| = 2.89420050e+00) ==> Suspected discontinuity encountered at r=1.28499995e+00 (|T^5| = 2.47886029e+00) ==> Suspected discontinuity encountered at r=1.29499995e+00 (|T^5| = 2.12158358e+00) ==> Suspected discontinuity encountered at r=1.30499995e+00 (|T^5| = 1.82175947e+00) ==> Suspected discontinuity encountered at r=1.31499995e+00 (|T^5| = 1.56357103e+00) ==> Suspected discontinuity encountered at r=1.32499995e+00 (|T^5| = 1.34376176e+00) ==> Suspected discontinuity encountered at r=1.33499995e+00 (|T^5| = 1.15838560e+00) ----------------------------------------------------------------------------------------------------- DIMER Cn--Sb ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.60999926e+00 -3.54936161e-01 32 64 none Cutoff separation: 9.30098000e+00 -8.72443936e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -8.72443936e-13 yes 1st-Deriv 2.23709765e-04 ** NO ** 2nd-Deriv -1.68295452e-04 ** NO ** 3rd-Deriv 1.44656492e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.30500,9.30098] at 800 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CnSb.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CnSb.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CnSb.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CnSb.dat") ==> Suspected discontinuity encountered at r=1.32499963e+00 (|T^5| = 6.03679144e+00) ==> Suspected discontinuity encountered at r=1.33499963e+00 (|T^5| = 5.19876966e+00) ==> Suspected discontinuity encountered at r=1.34499963e+00 (|T^5| = 4.48001069e+00) ==> Suspected discontinuity encountered at r=1.35499963e+00 (|T^5| = 3.86290537e+00) ==> Suspected discontinuity encountered at r=1.36499963e+00 (|T^5| = 3.33687302e+00) ==> Suspected discontinuity encountered at r=1.37499963e+00 (|T^5| = 2.88636881e+00) ==> Suspected discontinuity encountered at r=1.38499963e+00 (|T^5| = 2.49560615e+00) ==> Suspected discontinuity encountered at r=1.39499963e+00 (|T^5| = 2.16429305e+00) ==> Suspected discontinuity encountered at r=1.40499963e+00 (|T^5| = 1.87500680e+00) ==> Suspected discontinuity encountered at r=1.41499963e+00 (|T^5| = 1.62970650e+00) ==> Suspected discontinuity encountered at r=1.42499963e+00 (|T^5| = 1.41289758e+00) ==> Suspected discontinuity encountered at r=1.43499963e+00 (|T^5| = 1.23417306e+00) ==> Suspected discontinuity encountered at r=1.44499963e+00 (|T^5| = 1.06882847e+00) ----------------------------------------------------------------------------------------------------- DIMER Cn--Sc ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.92000083e+00 -2.59501062e-01 34 68 none Cutoff separation: 1.04056850e+01 -1.67389160e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.67389160e-13 yes 1st-Deriv 1.46196046e-04 ** NO ** 2nd-Deriv -9.83062429e-05 ** NO ** 3rd-Deriv 7.55274229e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.46000,10.40568] at 895 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CnSc.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CnSc.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CnSc.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CnSc.dat") ==> Suspected discontinuity encountered at r=1.48000042e+00 (|T^5| = 1.86200476e+00) ==> Suspected discontinuity encountered at r=1.49000042e+00 (|T^5| = 1.64130110e+00) ==> Suspected discontinuity encountered at r=1.50000042e+00 (|T^5| = 1.42709051e+00) ==> Suspected discontinuity encountered at r=1.51000042e+00 (|T^5| = 1.25596119e+00) ==> Suspected discontinuity encountered at r=1.52000042e+00 (|T^5| = 1.09765495e+00) ----------------------------------------------------------------------------------------------------- DIMER Cn--Se ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.42000011e+00 -3.71693328e-01 33 66 none Cutoff separation: 8.62389999e+00 -1.74920961e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.74920961e-12 yes 1st-Deriv 2.52664635e-04 ** NO ** 2nd-Deriv -2.05001433e-04 ** NO ** 3rd-Deriv 1.90041047e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.21000,8.62390] at 742 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CnSe.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CnSe.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CnSe.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CnSe.dat") ==> Suspected discontinuity encountered at r=1.23000006e+00 (|T^5| = 1.12558550e+01) ==> Suspected discontinuity encountered at r=1.24000006e+00 (|T^5| = 9.56556593e+00) ==> Suspected discontinuity encountered at r=1.25000006e+00 (|T^5| = 8.15876649e+00) ==> Suspected discontinuity encountered at r=1.26000006e+00 (|T^5| = 6.95769715e+00) ==> Suspected discontinuity encountered at r=1.27000006e+00 (|T^5| = 5.94200615e+00) ==> Suspected discontinuity encountered at r=1.28000006e+00 (|T^5| = 5.08399919e+00) ==> Suspected discontinuity encountered at r=1.29000006e+00 (|T^5| = 4.35097791e+00) ==> Suspected discontinuity encountered at r=1.30000006e+00 (|T^5| = 3.73304859e+00) ==> Suspected discontinuity encountered at r=1.31000006e+00 (|T^5| = 3.20087446e+00) ==> Suspected discontinuity encountered at r=1.32000006e+00 (|T^5| = 2.75317385e+00) ==> Suspected discontinuity encountered at r=1.33000006e+00 (|T^5| = 2.36719990e+00) ==> Suspected discontinuity encountered at r=1.34000006e+00 (|T^5| = 2.03894974e+00) ==> Suspected discontinuity encountered at r=1.35000006e+00 (|T^5| = 1.75786324e+00) ==> Suspected discontinuity encountered at r=1.36000006e+00 (|T^5| = 1.51774426e+00) ==> Suspected discontinuity encountered at r=1.37000006e+00 (|T^5| = 1.31091232e+00) ==> Suspected discontinuity encountered at r=1.38000006e+00 (|T^5| = 1.13431356e+00) ----------------------------------------------------------------------------------------------------- DIMER Cn--Sg ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.64999820e+00 -5.01993772e-01 32 64 none Cutoff separation: 9.44353501e+00 0.00000000e+00 27 29 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.11618084e-04 ** NO ** 2nd-Deriv -2.30896233e-04 ** NO ** 3rd-Deriv 1.95320404e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.32500,9.44354] at 812 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CnSg.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CnSg.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CnSg.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CnSg.dat") ==> Suspected discontinuity encountered at r=1.34499910e+00 (|T^5| = 7.60015777e+00) ==> Suspected discontinuity encountered at r=1.35499910e+00 (|T^5| = 6.56485283e+00) ==> Suspected discontinuity encountered at r=1.36499910e+00 (|T^5| = 5.65846097e+00) ==> Suspected discontinuity encountered at r=1.37499910e+00 (|T^5| = 4.90275066e+00) ==> Suspected discontinuity encountered at r=1.38499910e+00 (|T^5| = 4.23742638e+00) ==> Suspected discontinuity encountered at r=1.39499910e+00 (|T^5| = 3.67277389e+00) ==> Suspected discontinuity encountered at r=1.40499910e+00 (|T^5| = 3.18322972e+00) ==> Suspected discontinuity encountered at r=1.41499910e+00 (|T^5| = 2.76475486e+00) ==> Suspected discontinuity encountered at r=1.42499910e+00 (|T^5| = 2.40510042e+00) ==> Suspected discontinuity encountered at r=1.43499910e+00 (|T^5| = 2.08676248e+00) ==> Suspected discontinuity encountered at r=1.44499910e+00 (|T^5| = 1.82116243e+00) ==> Suspected discontinuity encountered at r=1.45499910e+00 (|T^5| = 1.58441894e+00) ==> Suspected discontinuity encountered at r=1.46499910e+00 (|T^5| = 1.38399217e+00) ==> Suspected discontinuity encountered at r=1.47499910e+00 (|T^5| = 1.20680404e+00) ==> Suspected discontinuity encountered at r=1.48499910e+00 (|T^5| = 1.05632632e+00) ----------------------------------------------------------------------------------------------------- DIMER Cn--Si ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.33000111e+00 -3.59845918e-01 32 64 none Cutoff separation: 8.30317499e+00 -1.28034741e-12 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -1.28034741e-12 yes 1st-Deriv 2.54060626e-04 ** NO ** 2nd-Deriv -2.14096378e-04 ** NO ** 3rd-Deriv 2.06138626e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.16500,8.30317] at 714 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CnSi.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CnSi.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CnSi.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CnSi.dat") ==> Suspected discontinuity encountered at r=1.18500055e+00 (|T^5| = 1.45242684e+01) ==> Suspected discontinuity encountered at r=1.19500055e+00 (|T^5| = 1.22865011e+01) ==> Suspected discontinuity encountered at r=1.20500055e+00 (|T^5| = 1.04015222e+01) ==> Suspected discontinuity encountered at r=1.21500055e+00 (|T^5| = 8.82502694e+00) ==> Suspected discontinuity encountered at r=1.22500055e+00 (|T^5| = 7.49685846e+00) ==> Suspected discontinuity encountered at r=1.23500055e+00 (|T^5| = 6.36832832e+00) ==> Suspected discontinuity encountered at r=1.24500055e+00 (|T^5| = 5.42954975e+00) ==> Suspected discontinuity encountered at r=1.25500055e+00 (|T^5| = 4.62322888e+00) ==> Suspected discontinuity encountered at r=1.26500055e+00 (|T^5| = 3.95307311e+00) ==> Suspected discontinuity encountered at r=1.27500055e+00 (|T^5| = 3.37262596e+00) ==> Suspected discontinuity encountered at r=1.28500055e+00 (|T^5| = 2.88883905e+00) ==> Suspected discontinuity encountered at r=1.29500055e+00 (|T^5| = 2.47605235e+00) ==> Suspected discontinuity encountered at r=1.30500055e+00 (|T^5| = 2.12203923e+00) ==> Suspected discontinuity encountered at r=1.31500055e+00 (|T^5| = 1.82363355e+00) ==> Suspected discontinuity encountered at r=1.32500055e+00 (|T^5| = 1.56699971e+00) ==> Suspected discontinuity encountered at r=1.33500055e+00 (|T^5| = 1.34995097e+00) ==> Suspected discontinuity encountered at r=1.34500055e+00 (|T^5| = 1.16250745e+00) ==> Suspected discontinuity encountered at r=1.35500055e+00 (|T^5| = 1.00272582e+00) ----------------------------------------------------------------------------------------------------- DIMER Cn--Sm ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.19999899e+00 -1.45801373e-01 34 68 none Cutoff separation: 1.14034850e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 7.49532819e-05 ** NO ** 2nd-Deriv -4.59927102e-05 ** NO ** 3rd-Deriv 3.22305927e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.60000,11.40349] at 981 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CnSm.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CnSm.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CnSm.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CnSm.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Cn--Sn ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 2.60999926e+00 -2.78441425e-01 32 64 none Cutoff separation: 9.30098000e+00 -6.84417529e-13 27 29 none C u t o f f S m o o t h n e s s value continuous Energy -6.84417529e-13 yes 1st-Deriv 1.75496533e-04 ** NO ** 2nd-Deriv -1.32024940e-04 ** NO ** 3rd-Deriv 1.13480575e-04 ** NO ** C o n t i n u i t y Checking continuity for r = [1.30500,9.30098] at 800 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CnSn.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CnSn.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CnSn.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CnSn.dat") ==> Suspected discontinuity encountered at r=1.32499963e+00 (|T^5| = 4.73607611e+00) ==> Suspected discontinuity encountered at r=1.33499963e+00 (|T^5| = 4.07833489e+00) ==> Suspected discontinuity encountered at r=1.34499963e+00 (|T^5| = 3.51441156e+00) ==> Suspected discontinuity encountered at r=1.35499963e+00 (|T^5| = 3.03063593e+00) ==> Suspected discontinuity encountered at r=1.36499963e+00 (|T^5| = 2.61729643e+00) ==> Suspected discontinuity encountered at r=1.37499963e+00 (|T^5| = 2.26443835e+00) ==> Suspected discontinuity encountered at r=1.38499963e+00 (|T^5| = 1.95810989e+00) ==> Suspected discontinuity encountered at r=1.39499963e+00 (|T^5| = 1.69748446e+00) ==> Suspected discontinuity encountered at r=1.40499963e+00 (|T^5| = 1.47102440e+00) ==> Suspected discontinuity encountered at r=1.41499963e+00 (|T^5| = 1.27842731e+00) ==> Suspected discontinuity encountered at r=1.42499963e+00 (|T^5| = 1.10844638e+00) ----------------------------------------------------------------------------------------------------- DIMER Cn--Sr ----------------------------------------------------------------------------------------------------- E n e r g y E x t r e m a distance energy #iter #fn-calls warnings Equilibrium separation: 3.17000120e+00 -7.39127727e-02 33 66 none Cutoff separation: 1.12965850e+01 0.00000000e+00 28 30 none C u t o f f S m o o t h n e s s value continuous Energy 0.00000000e+00 yes 1st-Deriv 3.83565062e-05 ** NO ** 2nd-Deriv -2.37585515e-05 ** NO ** 3rd-Deriv 1.68083893e-05 ** NO ** C o n t i n u i t y Checking continuity for r = [1.58500,11.29659] at 972 points (Delta r = 0.01000) Local edge detection based on a normalized 5th-order local difference formula T^5 is used to determine the presence of discontinuities. The tolernace is |T^5|>1.00000. (For details see Anne Gelb and Eitan Tadmor, J. Sci. Comp., 28:279-306, 2006.) Checking Energy (energy vs. distance in file "dimer-energy-CnSr.dat") ... No discontinuities found. Checking 1st-Deriv (1st-deriv vs. distance in file "dimer-energy-deriv-1-CnSr.dat") ... No discontinuities found. Checking 2nd-Deriv (2nd-deriv vs. distance in file "dimer-energy-deriv-2-CnSr.dat") ... No discontinuities found. Checking 3rd-Deriv (3rd-deriv vs. distance in file "dimer-energy-deriv-3-CnSr.dat") ... No discontinuities found. ----------------------------------------------------------------------------------------------------- DIMER Cn--Ta ----------------------------------------------------------------------------------------------------- ERROR: Unable to perform verification check. Message = ERROR: Unable to obtain libexec-path from KIM API utility.